travis-src-151108/ 777 0 0 0 12617510463 6670 5 travis-src-151108/COPYING 777 0 0 104514 11643644067 10061 0 GNU GENERAL PUBLIC LICENSE
Version 3, 29 June 2007
Copyright (C) 2007 Free Software Foundation, Inc.
Everyone is permitted to copy and distribute verbatim copies
of this license document, but changing it is not allowed.
Preamble
The GNU General Public License is a free, copyleft license for
software and other kinds of works.
The licenses for most software and other practical works are designed
to take away your freedom to share and change the works. By contrast,
the GNU General Public License is intended to guarantee your freedom to
share and change all versions of a program--to make sure it remains free
software for all its users. We, the Free Software Foundation, use the
GNU General Public License for most of our software; it applies also to
any other work released this way by its authors. You can apply it to
your programs, too.
When we speak of free software, we are referring to freedom, not
price. Our General Public Licenses are designed to make sure that you
have the freedom to distribute copies of free software (and charge for
them if you wish), that you receive source code or can get it if you
want it, that you can change the software or use pieces of it in new
free programs, and that you know you can do these things.
To protect your rights, we need to prevent others from denying you
these rights or asking you to surrender the rights. Therefore, you have
certain responsibilities if you distribute copies of the software, or if
you modify it: responsibilities to respect the freedom of others.
For example, if you distribute copies of such a program, whether
gratis or for a fee, you must pass on to the recipients the same
freedoms that you received. You must make sure that they, too, receive
or can get the source code. And you must show them these terms so they
know their rights.
Developers that use the GNU GPL protect your rights with two steps:
(1) assert copyright on the software, and (2) offer you this License
giving you legal permission to copy, distribute and/or modify it.
For the developers' and authors' protection, the GPL clearly explains
that there is no warranty for this free software. For both users' and
authors' sake, the GPL requires that modified versions be marked as
changed, so that their problems will not be attributed erroneously to
authors of previous versions.
Some devices are designed to deny users access to install or run
modified versions of the software inside them, although the manufacturer
can do so. This is fundamentally incompatible with the aim of
protecting users' freedom to change the software. The systematic
pattern of such abuse occurs in the area of products for individuals to
use, which is precisely where it is most unacceptable. Therefore, we
have designed this version of the GPL to prohibit the practice for those
products. If such problems arise substantially in other domains, we
stand ready to extend this provision to those domains in future versions
of the GPL, as needed to protect the freedom of users.
Finally, every program is threatened constantly by software patents.
States should not allow patents to restrict development and use of
software on general-purpose computers, but in those that do, we wish to
avoid the special danger that patents applied to a free program could
make it effectively proprietary. To prevent this, the GPL assures that
patents cannot be used to render the program non-free.
The precise terms and conditions for copying, distribution and
modification follow.
TERMS AND CONDITIONS
0. Definitions.
"This License" refers to version 3 of the GNU General Public License.
"Copyright" also means copyright-like laws that apply to other kinds of
works, such as semiconductor masks.
"The Program" refers to any copyrightable work licensed under this
License. Each licensee is addressed as "you". "Licensees" and
"recipients" may be individuals or organizations.
To "modify" a work means to copy from or adapt all or part of the work
in a fashion requiring copyright permission, other than the making of an
exact copy. The resulting work is called a "modified version" of the
earlier work or a work "based on" the earlier work.
A "covered work" means either the unmodified Program or a work based
on the Program.
To "propagate" a work means to do anything with it that, without
permission, would make you directly or secondarily liable for
infringement under applicable copyright law, except executing it on a
computer or modifying a private copy. Propagation includes copying,
distribution (with or without modification), making available to the
public, and in some countries other activities as well.
To "convey" a work means any kind of propagation that enables other
parties to make or receive copies. Mere interaction with a user through
a computer network, with no transfer of a copy, is not conveying.
An interactive user interface displays "Appropriate Legal Notices"
to the extent that it includes a convenient and prominently visible
feature that (1) displays an appropriate copyright notice, and (2)
tells the user that there is no warranty for the work (except to the
extent that warranties are provided), that licensees may convey the
work under this License, and how to view a copy of this License. If
the interface presents a list of user commands or options, such as a
menu, a prominent item in the list meets this criterion.
1. Source Code.
The "source code" for a work means the preferred form of the work
for making modifications to it. "Object code" means any non-source
form of a work.
A "Standard Interface" means an interface that either is an official
standard defined by a recognized standards body, or, in the case of
interfaces specified for a particular programming language, one that
is widely used among developers working in that language.
The "System Libraries" of an executable work include anything, other
than the work as a whole, that (a) is included in the normal form of
packaging a Major Component, but which is not part of that Major
Component, and (b) serves only to enable use of the work with that
Major Component, or to implement a Standard Interface for which an
implementation is available to the public in source code form. A
"Major Component", in this context, means a major essential component
(kernel, window system, and so on) of the specific operating system
(if any) on which the executable work runs, or a compiler used to
produce the work, or an object code interpreter used to run it.
The "Corresponding Source" for a work in object code form means all
the source code needed to generate, install, and (for an executable
work) run the object code and to modify the work, including scripts to
control those activities. However, it does not include the work's
System Libraries, or general-purpose tools or generally available free
programs which are used unmodified in performing those activities but
which are not part of the work. For example, Corresponding Source
includes interface definition files associated with source files for
the work, and the source code for shared libraries and dynamically
linked subprograms that the work is specifically designed to require,
such as by intimate data communication or control flow between those
subprograms and other parts of the work.
The Corresponding Source need not include anything that users
can regenerate automatically from other parts of the Corresponding
Source.
The Corresponding Source for a work in source code form is that
same work.
2. Basic Permissions.
All rights granted under this License are granted for the term of
copyright on the Program, and are irrevocable provided the stated
conditions are met. This License explicitly affirms your unlimited
permission to run the unmodified Program. The output from running a
covered work is covered by this License only if the output, given its
content, constitutes a covered work. This License acknowledges your
rights of fair use or other equivalent, as provided by copyright law.
You may make, run and propagate covered works that you do not
convey, without conditions so long as your license otherwise remains
in force. You may convey covered works to others for the sole purpose
of having them make modifications exclusively for you, or provide you
with facilities for running those works, provided that you comply with
the terms of this License in conveying all material for which you do
not control copyright. Those thus making or running the covered works
for you must do so exclusively on your behalf, under your direction
and control, on terms that prohibit them from making any copies of
your copyrighted material outside their relationship with you.
Conveying under any other circumstances is permitted solely under
the conditions stated below. Sublicensing is not allowed; section 10
makes it unnecessary.
3. Protecting Users' Legal Rights From Anti-Circumvention Law.
No covered work shall be deemed part of an effective technological
measure under any applicable law fulfilling obligations under article
11 of the WIPO copyright treaty adopted on 20 December 1996, or
similar laws prohibiting or restricting circumvention of such
measures.
When you convey a covered work, you waive any legal power to forbid
circumvention of technological measures to the extent such circumvention
is effected by exercising rights under this License with respect to
the covered work, and you disclaim any intention to limit operation or
modification of the work as a means of enforcing, against the work's
users, your or third parties' legal rights to forbid circumvention of
technological measures.
4. Conveying Verbatim Copies.
You may convey verbatim copies of the Program's source code as you
receive it, in any medium, provided that you conspicuously and
appropriately publish on each copy an appropriate copyright notice;
keep intact all notices stating that this License and any
non-permissive terms added in accord with section 7 apply to the code;
keep intact all notices of the absence of any warranty; and give all
recipients a copy of this License along with the Program.
You may charge any price or no price for each copy that you convey,
and you may offer support or warranty protection for a fee.
5. Conveying Modified Source Versions.
You may convey a work based on the Program, or the modifications to
produce it from the Program, in the form of source code under the
terms of section 4, provided that you also meet all of these conditions:
a) The work must carry prominent notices stating that you modified
it, and giving a relevant date.
b) The work must carry prominent notices stating that it is
released under this License and any conditions added under section
7. This requirement modifies the requirement in section 4 to
"keep intact all notices".
c) You must license the entire work, as a whole, under this
License to anyone who comes into possession of a copy. This
License will therefore apply, along with any applicable section 7
additional terms, to the whole of the work, and all its parts,
regardless of how they are packaged. This License gives no
permission to license the work in any other way, but it does not
invalidate such permission if you have separately received it.
d) If the work has interactive user interfaces, each must display
Appropriate Legal Notices; however, if the Program has interactive
interfaces that do not display Appropriate Legal Notices, your
work need not make them do so.
A compilation of a covered work with other separate and independent
works, which are not by their nature extensions of the covered work,
and which are not combined with it such as to form a larger program,
in or on a volume of a storage or distribution medium, is called an
"aggregate" if the compilation and its resulting copyright are not
used to limit the access or legal rights of the compilation's users
beyond what the individual works permit. Inclusion of a covered work
in an aggregate does not cause this License to apply to the other
parts of the aggregate.
6. Conveying Non-Source Forms.
You may convey a covered work in object code form under the terms
of sections 4 and 5, provided that you also convey the
machine-readable Corresponding Source under the terms of this License,
in one of these ways:
a) Convey the object code in, or embodied in, a physical product
(including a physical distribution medium), accompanied by the
Corresponding Source fixed on a durable physical medium
customarily used for software interchange.
b) Convey the object code in, or embodied in, a physical product
(including a physical distribution medium), accompanied by a
written offer, valid for at least three years and valid for as
long as you offer spare parts or customer support for that product
model, to give anyone who possesses the object code either (1) a
copy of the Corresponding Source for all the software in the
product that is covered by this License, on a durable physical
medium customarily used for software interchange, for a price no
more than your reasonable cost of physically performing this
conveying of source, or (2) access to copy the
Corresponding Source from a network server at no charge.
c) Convey individual copies of the object code with a copy of the
written offer to provide the Corresponding Source. This
alternative is allowed only occasionally and noncommercially, and
only if you received the object code with such an offer, in accord
with subsection 6b.
d) Convey the object code by offering access from a designated
place (gratis or for a charge), and offer equivalent access to the
Corresponding Source in the same way through the same place at no
further charge. You need not require recipients to copy the
Corresponding Source along with the object code. If the place to
copy the object code is a network server, the Corresponding Source
may be on a different server (operated by you or a third party)
that supports equivalent copying facilities, provided you maintain
clear directions next to the object code saying where to find the
Corresponding Source. Regardless of what server hosts the
Corresponding Source, you remain obligated to ensure that it is
available for as long as needed to satisfy these requirements.
e) Convey the object code using peer-to-peer transmission, provided
you inform other peers where the object code and Corresponding
Source of the work are being offered to the general public at no
charge under subsection 6d.
A separable portion of the object code, whose source code is excluded
from the Corresponding Source as a System Library, need not be
included in conveying the object code work.
A "User Product" is either (1) a "consumer product", which means any
tangible personal property which is normally used for personal, family,
or household purposes, or (2) anything designed or sold for incorporation
into a dwelling. In determining whether a product is a consumer product,
doubtful cases shall be resolved in favor of coverage. For a particular
product received by a particular user, "normally used" refers to a
typical or common use of that class of product, regardless of the status
of the particular user or of the way in which the particular user
actually uses, or expects or is expected to use, the product. A product
is a consumer product regardless of whether the product has substantial
commercial, industrial or non-consumer uses, unless such uses represent
the only significant mode of use of the product.
"Installation Information" for a User Product means any methods,
procedures, authorization keys, or other information required to install
and execute modified versions of a covered work in that User Product from
a modified version of its Corresponding Source. The information must
suffice to ensure that the continued functioning of the modified object
code is in no case prevented or interfered with solely because
modification has been made.
If you convey an object code work under this section in, or with, or
specifically for use in, a User Product, and the conveying occurs as
part of a transaction in which the right of possession and use of the
User Product is transferred to the recipient in perpetuity or for a
fixed term (regardless of how the transaction is characterized), the
Corresponding Source conveyed under this section must be accompanied
by the Installation Information. But this requirement does not apply
if neither you nor any third party retains the ability to install
modified object code on the User Product (for example, the work has
been installed in ROM).
The requirement to provide Installation Information does not include a
requirement to continue to provide support service, warranty, or updates
for a work that has been modified or installed by the recipient, or for
the User Product in which it has been modified or installed. Access to a
network may be denied when the modification itself materially and
adversely affects the operation of the network or violates the rules and
protocols for communication across the network.
Corresponding Source conveyed, and Installation Information provided,
in accord with this section must be in a format that is publicly
documented (and with an implementation available to the public in
source code form), and must require no special password or key for
unpacking, reading or copying.
7. Additional Terms.
"Additional permissions" are terms that supplement the terms of this
License by making exceptions from one or more of its conditions.
Additional permissions that are applicable to the entire Program shall
be treated as though they were included in this License, to the extent
that they are valid under applicable law. If additional permissions
apply only to part of the Program, that part may be used separately
under those permissions, but the entire Program remains governed by
this License without regard to the additional permissions.
When you convey a copy of a covered work, you may at your option
remove any additional permissions from that copy, or from any part of
it. (Additional permissions may be written to require their own
removal in certain cases when you modify the work.) You may place
additional permissions on material, added by you to a covered work,
for which you have or can give appropriate copyright permission.
Notwithstanding any other provision of this License, for material you
add to a covered work, you may (if authorized by the copyright holders of
that material) supplement the terms of this License with terms:
a) Disclaiming warranty or limiting liability differently from the
terms of sections 15 and 16 of this License; or
b) Requiring preservation of specified reasonable legal notices or
author attributions in that material or in the Appropriate Legal
Notices displayed by works containing it; or
c) Prohibiting misrepresentation of the origin of that material, or
requiring that modified versions of such material be marked in
reasonable ways as different from the original version; or
d) Limiting the use for publicity purposes of names of licensors or
authors of the material; or
e) Declining to grant rights under trademark law for use of some
trade names, trademarks, or service marks; or
f) Requiring indemnification of licensors and authors of that
material by anyone who conveys the material (or modified versions of
it) with contractual assumptions of liability to the recipient, for
any liability that these contractual assumptions directly impose on
those licensors and authors.
All other non-permissive additional terms are considered "further
restrictions" within the meaning of section 10. If the Program as you
received it, or any part of it, contains a notice stating that it is
governed by this License along with a term that is a further
restriction, you may remove that term. If a license document contains
a further restriction but permits relicensing or conveying under this
License, you may add to a covered work material governed by the terms
of that license document, provided that the further restriction does
not survive such relicensing or conveying.
If you add terms to a covered work in accord with this section, you
must place, in the relevant source files, a statement of the
additional terms that apply to those files, or a notice indicating
where to find the applicable terms.
Additional terms, permissive or non-permissive, may be stated in the
form of a separately written license, or stated as exceptions;
the above requirements apply either way.
8. Termination.
You may not propagate or modify a covered work except as expressly
provided under this License. Any attempt otherwise to propagate or
modify it is void, and will automatically terminate your rights under
this License (including any patent licenses granted under the third
paragraph of section 11).
However, if you cease all violation of this License, then your
license from a particular copyright holder is reinstated (a)
provisionally, unless and until the copyright holder explicitly and
finally terminates your license, and (b) permanently, if the copyright
holder fails to notify you of the violation by some reasonable means
prior to 60 days after the cessation.
Moreover, your license from a particular copyright holder is
reinstated permanently if the copyright holder notifies you of the
violation by some reasonable means, this is the first time you have
received notice of violation of this License (for any work) from that
copyright holder, and you cure the violation prior to 30 days after
your receipt of the notice.
Termination of your rights under this section does not terminate the
licenses of parties who have received copies or rights from you under
this License. If your rights have been terminated and not permanently
reinstated, you do not qualify to receive new licenses for the same
material under section 10.
9. Acceptance Not Required for Having Copies.
You are not required to accept this License in order to receive or
run a copy of the Program. Ancillary propagation of a covered work
occurring solely as a consequence of using peer-to-peer transmission
to receive a copy likewise does not require acceptance. However,
nothing other than this License grants you permission to propagate or
modify any covered work. These actions infringe copyright if you do
not accept this License. Therefore, by modifying or propagating a
covered work, you indicate your acceptance of this License to do so.
10. Automatic Licensing of Downstream Recipients.
Each time you convey a covered work, the recipient automatically
receives a license from the original licensors, to run, modify and
propagate that work, subject to this License. You are not responsible
for enforcing compliance by third parties with this License.
An "entity transaction" is a transaction transferring control of an
organization, or substantially all assets of one, or subdividing an
organization, or merging organizations. If propagation of a covered
work results from an entity transaction, each party to that
transaction who receives a copy of the work also receives whatever
licenses to the work the party's predecessor in interest had or could
give under the previous paragraph, plus a right to possession of the
Corresponding Source of the work from the predecessor in interest, if
the predecessor has it or can get it with reasonable efforts.
You may not impose any further restrictions on the exercise of the
rights granted or affirmed under this License. For example, you may
not impose a license fee, royalty, or other charge for exercise of
rights granted under this License, and you may not initiate litigation
(including a cross-claim or counterclaim in a lawsuit) alleging that
any patent claim is infringed by making, using, selling, offering for
sale, or importing the Program or any portion of it.
11. Patents.
A "contributor" is a copyright holder who authorizes use under this
License of the Program or a work on which the Program is based. The
work thus licensed is called the contributor's "contributor version".
A contributor's "essential patent claims" are all patent claims
owned or controlled by the contributor, whether already acquired or
hereafter acquired, that would be infringed by some manner, permitted
by this License, of making, using, or selling its contributor version,
but do not include claims that would be infringed only as a
consequence of further modification of the contributor version. For
purposes of this definition, "control" includes the right to grant
patent sublicenses in a manner consistent with the requirements of
this License.
Each contributor grants you a non-exclusive, worldwide, royalty-free
patent license under the contributor's essential patent claims, to
make, use, sell, offer for sale, import and otherwise run, modify and
propagate the contents of its contributor version.
In the following three paragraphs, a "patent license" is any express
agreement or commitment, however denominated, not to enforce a patent
(such as an express permission to practice a patent or covenant not to
sue for patent infringement). To "grant" such a patent license to a
party means to make such an agreement or commitment not to enforce a
patent against the party.
If you convey a covered work, knowingly relying on a patent license,
and the Corresponding Source of the work is not available for anyone
to copy, free of charge and under the terms of this License, through a
publicly available network server or other readily accessible means,
then you must either (1) cause the Corresponding Source to be so
available, or (2) arrange to deprive yourself of the benefit of the
patent license for this particular work, or (3) arrange, in a manner
consistent with the requirements of this License, to extend the patent
license to downstream recipients. "Knowingly relying" means you have
actual knowledge that, but for the patent license, your conveying the
covered work in a country, or your recipient's use of the covered work
in a country, would infringe one or more identifiable patents in that
country that you have reason to believe are valid.
If, pursuant to or in connection with a single transaction or
arrangement, you convey, or propagate by procuring conveyance of, a
covered work, and grant a patent license to some of the parties
receiving the covered work authorizing them to use, propagate, modify
or convey a specific copy of the covered work, then the patent license
you grant is automatically extended to all recipients of the covered
work and works based on it.
A patent license is "discriminatory" if it does not include within
the scope of its coverage, prohibits the exercise of, or is
conditioned on the non-exercise of one or more of the rights that are
specifically granted under this License. You may not convey a covered
work if you are a party to an arrangement with a third party that is
in the business of distributing software, under which you make payment
to the third party based on the extent of your activity of conveying
the work, and under which the third party grants, to any of the
parties who would receive the covered work from you, a discriminatory
patent license (a) in connection with copies of the covered work
conveyed by you (or copies made from those copies), or (b) primarily
for and in connection with specific products or compilations that
contain the covered work, unless you entered into that arrangement,
or that patent license was granted, prior to 28 March 2007.
Nothing in this License shall be construed as excluding or limiting
any implied license or other defenses to infringement that may
otherwise be available to you under applicable patent law.
12. No Surrender of Others' Freedom.
If conditions are imposed on you (whether by court order, agreement or
otherwise) that contradict the conditions of this License, they do not
excuse you from the conditions of this License. If you cannot convey a
covered work so as to satisfy simultaneously your obligations under this
License and any other pertinent obligations, then as a consequence you may
not convey it at all. For example, if you agree to terms that obligate you
to collect a royalty for further conveying from those to whom you convey
the Program, the only way you could satisfy both those terms and this
License would be to refrain entirely from conveying the Program.
13. Use with the GNU Affero General Public License.
Notwithstanding any other provision of this License, you have
permission to link or combine any covered work with a work licensed
under version 3 of the GNU Affero General Public License into a single
combined work, and to convey the resulting work. The terms of this
License will continue to apply to the part which is the covered work,
but the special requirements of the GNU Affero General Public License,
section 13, concerning interaction through a network will apply to the
combination as such.
14. Revised Versions of this License.
The Free Software Foundation may publish revised and/or new versions of
the GNU General Public License from time to time. Such new versions will
be similar in spirit to the present version, but may differ in detail to
address new problems or concerns.
Each version is given a distinguishing version number. If the
Program specifies that a certain numbered version of the GNU General
Public License "or any later version" applies to it, you have the
option of following the terms and conditions either of that numbered
version or of any later version published by the Free Software
Foundation. If the Program does not specify a version number of the
GNU General Public License, you may choose any version ever published
by the Free Software Foundation.
If the Program specifies that a proxy can decide which future
versions of the GNU General Public License can be used, that proxy's
public statement of acceptance of a version permanently authorizes you
to choose that version for the Program.
Later license versions may give you additional or different
permissions. However, no additional obligations are imposed on any
author or copyright holder as a result of your choosing to follow a
later version.
15. Disclaimer of Warranty.
THERE IS NO WARRANTY FOR THE PROGRAM, TO THE EXTENT PERMITTED BY
APPLICABLE LAW. EXCEPT WHEN OTHERWISE STATED IN WRITING THE COPYRIGHT
HOLDERS AND/OR OTHER PARTIES PROVIDE THE PROGRAM "AS IS" WITHOUT WARRANTY
OF ANY KIND, EITHER EXPRESSED OR IMPLIED, INCLUDING, BUT NOT LIMITED TO,
THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
PURPOSE. THE ENTIRE RISK AS TO THE QUALITY AND PERFORMANCE OF THE PROGRAM
IS WITH YOU. SHOULD THE PROGRAM PROVE DEFECTIVE, YOU ASSUME THE COST OF
ALL NECESSARY SERVICING, REPAIR OR CORRECTION.
16. Limitation of Liability.
IN NO EVENT UNLESS REQUIRED BY APPLICABLE LAW OR AGREED TO IN WRITING
WILL ANY COPYRIGHT HOLDER, OR ANY OTHER PARTY WHO MODIFIES AND/OR CONVEYS
THE PROGRAM AS PERMITTED ABOVE, BE LIABLE TO YOU FOR DAMAGES, INCLUDING ANY
GENERAL, SPECIAL, INCIDENTAL OR CONSEQUENTIAL DAMAGES ARISING OUT OF THE
USE OR INABILITY TO USE THE PROGRAM (INCLUDING BUT NOT LIMITED TO LOSS OF
DATA OR DATA BEING RENDERED INACCURATE OR LOSSES SUSTAINED BY YOU OR THIRD
PARTIES OR A FAILURE OF THE PROGRAM TO OPERATE WITH ANY OTHER PROGRAMS),
EVEN IF SUCH HOLDER OR OTHER PARTY HAS BEEN ADVISED OF THE POSSIBILITY OF
SUCH DAMAGES.
17. Interpretation of Sections 15 and 16.
If the disclaimer of warranty and limitation of liability provided
above cannot be given local legal effect according to their terms,
reviewing courts shall apply local law that most closely approximates
an absolute waiver of all civil liability in connection with the
Program, unless a warranty or assumption of liability accompanies a
copy of the Program in return for a fee.
END OF TERMS AND CONDITIONS
How to Apply These Terms to Your New Programs
If you develop a new program, and you want it to be of the greatest
possible use to the public, the best way to achieve this is to make it
free software which everyone can redistribute and change under these terms.
To do so, attach the following notices to the program. It is safest
to attach them to the start of each source file to most effectively
state the exclusion of warranty; and each file should have at least
the "copyright" line and a pointer to where the full notice is found.
Copyright (C)
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see .
Also add information on how to contact you by electronic and paper mail.
If the program does terminal interaction, make it output a short
notice like this when it starts in an interactive mode:
Copyright (C)
This program comes with ABSOLUTELY NO WARRANTY; for details type `show w'.
This is free software, and you are welcome to redistribute it
under certain conditions; type `show c' for details.
The hypothetical commands `show w' and `show c' should show the appropriate
parts of the General Public License. Of course, your program's commands
might be different; for a GUI interface, you would use an "about box".
You should also get your employer (if you work as a programmer) or school,
if any, to sign a "copyright disclaimer" for the program, if necessary.
For more information on this, and how to apply and follow the GNU GPL, see
.
The GNU General Public License does not permit incorporating your program
into proprietary programs. If your program is a subroutine library, you
may consider it more useful to permit linking proprietary applications with
the library. If this is what you want to do, use the GNU Lesser General
Public License instead of this License. But first, please read
.
travis-src-151108/Makefile 777 0 0 4112 12576317766 10430 0 #*****************************************************************************
# TRAVIS - Trajectory Analyzer and Visualizer
# http://www.travis-analyzer.de/
#
# Copyright (c) 2009-2015 Martin Brehm
# 2012-2015 Martin Thomas
#
# This file written by Martin Brehm.
#
# This program is free software: you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation, either version 3 of the License, or
# (at your option) any later version.
#
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License
# along with this program. If not, see .
#*****************************************************************************
# TRAVIS Makefile
# Edit the follwing lines according to your needs
# Your C++ compiler
CXX = g++
#**************************************************************************
# You should not need to edit the following part
#**************************************************************************
CFLAGS = -g -Wall -Wextra -pedantic -ansi -O2 $(FFTW_INCLUDE)
CFLAGS_PROF = -g -Wall -Wextra -pedantic -ansi -O2 -pg $(FFTW_INCLUDE)
CFLAGS_DEB = -g -Wall -Wextra -pedantic -ansi -O0 $(FFTW_INCLUDE)
CFLAGS_REL = -g -Wall -Wextra -pedantic -ansi -O3 $(FFTW_INCLUDE) -march=athlon-fx
LDFLAGS = $(FFTW_LIB)
SRC = $(wildcard src/*.cpp)
OBJ = $(SRC:%.cpp=%.o)
BIN = exe/travis
all: executable
debug: CFLAGS = $(CFLAGS_DEB)
debug: executable
release: CFLAGS = $(CFLAGS_REL)
release: executable
profile: CFLAGS = $(CFLAGS_PROF)
profile: executable
executable: $(OBJ)
mkdir -p exe
$(CXX) $(CFLAGS) -o $(BIN) $(OBJ) $(LDFLAGS)
%.o: %.cpp
$(CXX) $(CFLAGS) -c $< -o $@
.PHONY: clean
clean:
rm -f $(OBJ)
.PHONY: distclean
distclean:
rm -f $(OBJ)
rm -rf exe
travis-src-151108/README 777 0 0 2462 12460020225 7623 0
***************************************************
*** TRAVIS - Trajectory Analyzer and Visualizer ***
***************************************************
http://www.travis-analyzer.de/
Copyright (c) 2009-2015 Martin Brehm
2012-2015 Martin Thomas
Kirchner Group, University of Leipzig
Please read our article:
M. Brehm and B. Kirchner, J. Chem. Inf. Model. 2011, 51 (8), pp 2007-2023
TRAVIS ("TRajectory Analyzer and VISualizer") is a program package
for analyzing and visualizing Monte Carlo and molecular dynamics trajectories.
TRAVIS is open-source freeware and licensed under the terms of the
GNU General Public License v3 (see file COPYING).
* Installation *
To compile TRAVIS, open the Makefile and set the CXX variable
to the C++ compiler of your choice. Then just enter "make". If everything
worked, an executable ("travis") should appear in the "exe" directory.
TRAVIS does not require any external libraries.
When compiling TRAVIS on systems that are not running Linux, you may have to
edit the "config.h" file in the "src" directory. Comment out the "TARGET_LINUX" line.
If you are building an Windows version, you may want to uncomment the "TARGET_WINDOWS" line.
With both lines commented out, you get a platform-independent build without
special features.
travis-src-151108/src/ 777 0 0 0 12617510514 7454 5 travis-src-151108/src/2df.cpp 777 0 0 1000231 12617464453 11005 0 /*****************************************************************************
TRAVIS - Trajectory Analyzer and Visualizer
http://www.travis-analyzer.de/
Copyright (c) 2009-2015 Martin Brehm
2012-2015 Martin Thomas
This file written by Martin Brehm.
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see .
*****************************************************************************/
#include "2df.h"
#include "travis.h"
C2DF::C2DF()
{
m_sLabelX = NULL;
m_sLabelY = NULL;
m_sLabelZ = NULL;
m_pBin = NULL;
m_pStepsY = NULL;
m_fCountX = NULL;
m_fCountY = NULL;
m_iHistogramRes = 0;
m_iPlotType = 1;
m_iSmoothGrade = 1;
m_iInterpolationOrder = 2;
m_fPlotExp = g_pDatabase->GetFloat("/PLOT2D/DEFAULTS/PLOT_EXP");
m_iExpLegend = 1;
m_iColorScale = 1;
m_iGPInterpolation = 5;
m_bContourLines = true;
m_fAspectRatio = 1.0;
m_iPlotPixel = g_pDatabase->GetInt("/PLOT2D/DEFAULTS/IMAGE_RES");
m_oaCircles.SetName("C2DF::m_oaCircles");
}
C2DF::~C2DF()
{
if (m_sLabelX != NULL)
{
delete[] m_sLabelX;
m_sLabelX = NULL;
}
if (m_sLabelY != NULL)
{
delete[] m_sLabelY;
m_sLabelY = NULL;
}
if (m_sLabelZ != NULL)
{
delete[] m_sLabelZ;
m_sLabelZ = NULL;
}
if (m_pBin != NULL)
{
delete[] m_pBin;
m_pBin = NULL;
}
if (m_pStepsY != NULL)
{
delete[] m_pStepsY;
m_pStepsY = NULL;
}
if (m_fCountX != NULL)
{
delete[] m_fCountX;
m_fCountX = NULL;
}
if (m_fCountY != NULL)
{
delete[] m_fCountY;
m_fCountY = NULL;
}
}
void C2DF::CorrectAngle(int channel)
{
BTIN;
int z, z2;
double d;
if (channel == 0)
{
for (z=0;z m_fMaxVal[0]) || (y > m_fMaxVal[1]))
{
m_fSkipEntries++;
BXOUT;
return;
}
m_fBinEntries++;
rx = (x-m_fMinVal[0])*m_fFac[0] - 0.5;
ix = (int)floor(rx);
if (ix < 0)
{
ix = 0;
rx = 0;
} else if (ix > m_iRes[0]-2)
{
ix = m_iRes[0]-2;
rx = 1.0;
} else
rx -= ix;
ry = (y-m_fMinVal[1])*m_fFac[1] - 0.5;
iy = (int)floor(ry);
if (iy < 0)
{
iy = 0;
ry = 0;
} else if (iy > m_iRes[1]-2)
{
iy = m_iRes[1]-2;
ry = 1.0;
} else
ry -= iy;
m_pBin[ iy * m_iRes[0] + ix ] += (1.0-rx) * (1.0-ry);
m_pBin[ iy * m_iRes[0] + ix + 1] += rx * (1.0-ry);
m_pBin[(iy+1) * m_iRes[0] + ix ] += (1.0-rx) * ry;
m_pBin[(iy+1) * m_iRes[0] + ix + 1] += rx * ry;
m_fCountX[ix ] += (1.0-rx);
m_fCountX[ix+1] += rx;
m_fCountY[iy ] += (1.0-ry);
m_fCountY[iy+1] += ry;
BXOUT;
}
void C2DF::AddToBin(double x, double y, double val)
{
BXIN;
double rx, ry;
int ix, iy;
if ((x < m_fMinVal[0]) || (y < m_fMinVal[1]) || (x > m_fMaxVal[0]) || (y > m_fMaxVal[1]))
{
m_fSkipEntries++;
BXOUT;
return;
}
m_fBinEntries++;
rx = (x-m_fMinVal[0])*m_fFac[0] - 0.5;
ix = (int)floor(rx);
if (ix < 0)
{
ix = 0;
rx = 0;
} else if (ix > m_iRes[0]-2)
{
ix = m_iRes[0]-2;
rx = 1.0;
} else
rx -= ix;
ry = (y-m_fMinVal[1])*m_fFac[1] - 0.5;
iy = (int)floor(ry);
if (iy < 0)
{
iy = 0;
ry = 0;
} else if (iy > m_iRes[1]-2)
{
iy = m_iRes[1]-2;
ry = 1.0;
} else
ry -= iy;
m_pBin[ iy * m_iRes[0] + ix ] += (1.0-rx) * (1.0-ry) * val;
m_pBin[ iy * m_iRes[0] + ix + 1] += rx * (1.0-ry) * val;
m_pBin[(iy+1) * m_iRes[0] + ix ] += (1.0-rx) * ry * val;
m_pBin[(iy+1) * m_iRes[0] + ix + 1] += rx * ry * val;
m_fCountX[ix ] += (1.0-rx);
m_fCountX[ix+1] += rx;
m_fCountY[iy ] += (1.0-ry);
m_fCountY[iy+1] += ry;
BXOUT;
}
void C2DF::AddToBin_IntX(int x, double y, double val)
{
BXIN;
double ry;
int iy;
if ((y < m_fMinVal[1]) || (y > m_fMaxVal[1]))
{
m_fSkipEntries++;
BXOUT;
return;
}
m_fBinEntries++;
ry = (y-m_fMinVal[1])*m_fFac[1] - 0.5;
iy = (int)floor(ry);
if (iy < 0)
{
iy = 0;
ry = 0;
} else if (iy > m_iRes[1]-2)
{
iy = m_iRes[1]-2;
ry = 1.0;
} else
ry -= iy;
m_pBin[ iy * m_iRes[0] + x] += (1.0-ry) * val;
m_pBin[(iy+1) * m_iRes[0] + x] += ry * val;
m_fCountX[x]++;
m_fCountY[iy ] += (1.0-ry);
m_fCountY[iy+1] += ry;
BXOUT;
}
void C2DF::AddToBin_IntY(double x, int y, double val)
{
BXIN;
double rx;
int ix;
if ((x < m_fMinVal[0]) || (x > m_fMaxVal[0]))
{
m_fSkipEntries++;
BXOUT;
return;
}
m_fBinEntries++;
rx = (x-m_fMinVal[0])*m_fFac[0] - 0.5;
ix = (int)floor(rx);
if (ix < 0)
{
ix = 0;
rx = 0;
} else if (ix > m_iRes[0]-2)
{
ix = m_iRes[0]-2;
rx = 1.0;
} else
rx -= ix;
m_pBin[ ix + y * m_iRes[0]] += (1.0-rx) * val;
m_pBin[(ix+1) + y * m_iRes[0]] += rx * val;
m_fCountY[y]++;
m_fCountX[ix ] += (1.0-rx);
m_fCountX[ix+1] += rx;
BXOUT;
}
/*void C2DF::AddToSingleBin(double x, double y, double val)
{
BXIN;
double rx, ry;
int ix, iy;
if ((x < m_fMinVal[0]) || (y < m_fMinVal[1]) || (x > m_fMaxVal[0]) || (y > m_fMaxVal[1]))
{
m_fSkipEntries++;
BXOUT;
return;
}
m_fBinEntries++;
rx = ((x-m_fMinVal[0])/(m_fMaxVal[0]-m_fMinVal[0]))*((double)m_iRes[0]-1);
ry = ((y-m_fMinVal[1])/(m_fMaxVal[1]-m_fMinVal[1]))*((double)m_iRes[1]-1);
ix = (int)(rx+0.5);
iy = (int)(ry+0.5);
m_pBin[iy*(m_iRes[0]+1) + ix] += val;
BXOUT;
}*/
//DEL void C2DF::CorrectRadialDist(bool xdim)
//DEL {
//DEL BTIN;
//DEL int x, y;
//DEL double f;
//DEL
//DEL if (xdim)
//DEL {
//DEL for (x=0;xm_laSingleMolIndex.GetSize();
if (f < m_pBin[z])
f = m_pBin[z];
}
BTOUT;
return f;
}
void C2DF::NormalizeBin(double mi, double ma)
{
BTIN;
int z;
double tmi, tma, d, td;
tmi = 99999999.0f;
tma = 0.0f;
for (z=0;z tma)
tma = m_pBin[z];
}
if (tma-tmi < 1E-20f)
tma += 0.00001f;
d = ma - mi;
td = tma - tmi;
for (z=0;zCurrentGraph()->m_bLegend = true;
if (channel == 0)
{
g->SetLabelX(m_sLabelY);
if (m_sLabelZ == NULL)
g->SetLabelY("Occurrence");
else g->SetLabelY(m_sLabelZ);
CalcMaxEntry();
g->SetRangeX(m_fMinVal[1],m_fMaxVal[1]);
g->SetRangeY(0,m_fMaxEntry*1.1*fac);
g->MakeTicks();
// sprintf(buf,"Legend unit is %s",m_sLabelX);
buf.sprintf("Legend unit is %s",m_sLabelX);
g->SetSubTitle(buf);
for (x=0;xAddDataset();
// sprintf(buf,"%.2f",m_fMinVal[0]+t*(m_fMaxVal[0]-m_fMinVal[0])/m_iRes[0]);
buf.sprintf("%.2f",m_fMinVal[0]+t*(m_fMaxVal[0]-m_fMinVal[0])/m_iRes[0]);
g->SetDatasetName(buf);
g->CurrentGraph()->CurrentDataset()->m_faValues.SetMaxSize(m_iRes[1]*2);
for (y=0;yAddXYTupel(m_fMinVal[1]+(y+0.5)*(m_fMaxVal[1]-m_fMinVal[1])/m_iRes[1],m_pBin[y*m_iRes[0]+t]*fac);
}
} else
{
g->SetLabelX(m_sLabelX);
if (m_sLabelZ == NULL)
g->SetLabelY("Occurrence");
else g->SetLabelY(m_sLabelZ);
CalcMaxEntry();
g->SetRangeX(m_fMinVal[0],m_fMaxVal[0]);
g->SetRangeY(0,m_fMaxEntry*1.1*fac);
g->MakeTicks();
// sprintf(buf,"Legend unit is %s",m_sLabelY);
buf.sprintf("Legend unit is %s",m_sLabelY);
g->SetSubTitle(buf);
for (y=0;yAddDataset();
// sprintf(buf,"%.2f",m_fMinVal[1]+t*(m_fMaxVal[1]-m_fMinVal[1])/m_iRes[1]);
buf.sprintf("%.2f",m_fMinVal[1]+t*(m_fMaxVal[1]-m_fMinVal[1])/m_iRes[1]);
g->SetDatasetName(buf);
g->CurrentGraph()->CurrentDataset()->m_faValues.SetMaxSize(m_iRes[0]*2);
for (x=0;xAddXYTupel(m_fMinVal[0]+(x+0.5)*(m_fMaxVal[0]-m_fMinVal[0])/m_iRes[0],m_pBin[t*m_iRes[0]+x]*fac);
}
}
// strcpy(buf,prefix);
// strcat(buf,name);
// strcat(buf,suffix);
buf.strcpy(prefix);
buf.strcat(name);
buf.strcat(suffix);
g->WriteAgr(buf,false);
*strrchr(buf.GetWritePointer(),'.') = 0;
buf.strcat(".csv");
g->WriteCSV(buf);
BTOUT;
}
void C2DF::WriteCSV(const char *prefix, const char *name, const char *suffix)
{
BTIN;
FILE *a;
int z, z2;
// char buf[32768];
CxString buf;
// strcpy(buf,prefix);
// strcat(buf,name);
// strcat(buf,suffix);
buf.strcpy(prefix);
buf.strcat(name);
buf.strcat(suffix);
a = OpenFileWrite(buf,true);
if (m_sLabelX == NULL)
mfprintf(a,"(no label) \\ ");
else mfprintf(a,"%s \\ ",m_sLabelX);
if (m_sLabelY == NULL)
mfprintf(a,"(no label)");
else mfprintf(a,"%s",m_sLabelY);
for (z=0;zGetInt("/PLOT2D/DEFAULTS/CONTOUR_LINES"));
mfprintf(b,"\n");
mfprintf(b,"# Plotting function\n");
mfprintf(b,"f_plot(x) = x**%G\n",m_fPlotExp);
mfprintf(b,"\n");
mfprintf(b,"# Minimum X\n");
mfprintf(b,"s_xmin = %f\n",m_fMinVal[0]);
mfprintf(b,"# Maximum X\n");
mfprintf(b,"s_xmax = %f\n",m_fMaxVal[0]);
mfprintf(b,"# Major X tics distance\n");
mfprintf(b,"s_xtics = %f\n",(m_fMaxVal[0]-m_fMinVal[0])/(majorx-1));
mfprintf(b,"# Minor X tics number\n");
mfprintf(b,"s_mxtics = %d\n",minorx+1);
mfprintf(b,"\n");
mfprintf(b,"# Minimum Y\n");
mfprintf(b,"s_ymin = %f\n",m_fMinVal[1]);
mfprintf(b,"# Maximum Y\n");
mfprintf(b,"s_ymax = %f\n",m_fMaxVal[1]);
mfprintf(b,"# Major Y tics distance\n");
mfprintf(b,"s_ytics = %f\n",(m_fMaxVal[1]-m_fMinVal[1])/(majory-1));
mfprintf(b,"# Minor Y tics number\n");
mfprintf(b,"s_mytics = %d\n",minory+1);
mfprintf(b,"\n");
mfprintf(b,"# Use automatic Z values (0 = No, 1 = Yes)\n");
mfprintf(b,"s_zauto = 1\n");
mfprintf(b,"# Minimum Z\n");
mfprintf(b,"s_zmin = 0\n");
mfprintf(b,"# Maximum Z\n");
mfprintf(b,"s_zmax = 1000\n");
mfprintf(b,"# Major Z tics distance\n");
mfprintf(b,"s_ztics = 500\n");
mfprintf(b,"# Minor Z tics number\n");
mfprintf(b,"s_mztics = 1\n");
mfprintf(b,"\n");
mfprintf(b,"# Legend orientation (0 = Horizontal, 1 = Vertical)\n");
mfprintf(b,"s_lorient = 0\n");
mfprintf(b,"\n");
mfprintf(b,"# The red line\n");
mfprintf(b,"#set arrow 1 from 50,50 to 200,200 nohead back linewidth 0.7 linecolor rgbcolor \"red\"\n");
mfprintf(b,"\n");
mfprintf(b,"# Do not change anything below\n");
mfprintf(b,"\n");
mfprintf(b,"s_scale = s_widthpixel / 1024.0\n");
mfprintf(b,"\n");
mfprintf(b,"set term unknown\n");
mfprintf(b,"\n");
mfprintf(b,"splot \"%s\" matrix using ($2*%G+%G):($1*%G+%G):3\n",(const char*)out,(m_fMaxVal[0]-m_fMinVal[0])/m_iRes[0],m_fMinVal[0]+(m_fMaxVal[0]-m_fMinVal[0])/m_iRes[0]/2.0,(m_fMaxVal[1]-m_fMinVal[1])/m_iRes[1],m_fMinVal[1]+(m_fMaxVal[1]-m_fMinVal[1])/m_iRes[1]/2.0);
mfprintf(b,"\n");
mfprintf(b,"if (s_zauto) s_zmin = GPVAL_Z_MIN; s_zmax = GPVAL_Z_MAX\n");
mfprintf(b,"\n");
mfprintf(b,"font_string = sprintf(\"%cs,%cd\", \"Helvetica\", 24*s_scale)\n",'%','%');
mfprintf(b,"titlefont_string = sprintf(\"%cs,%cd\", \"Helvetica\", 24*1.2*s_scale*s_titlefontscale)\n",'%','%');
mfprintf(b,"labelfont_string = sprintf(\"%cs,%cd\", \"Helvetica\", 24*s_scale*s_labelfontscale)\n",'%','%');
mfprintf(b,"ticsfont_string = sprintf(\"%cs,%cd\", \"Helvetica\", 24*s_scale*s_ticsfontscale)\n",'%','%');
mfprintf(b,"\n");
mfprintf(b,"set term pngcairo enhanced font font_string linewidth 4.0*s_scale size 1024*s_scale,1024*s_scale\n");
mfprintf(b,"set output \"%s.png\"\n",(const char*)out2);
mfprintf(b,"set size ratio s_ratio\n");
mfprintf(b,"\n");
mfprintf(b,"set title s_title font titlefont_string\n");
mfprintf(b,"set xlabel s_xtitle font labelfont_string\n");
mfprintf(b,"set ylabel s_ytitle font labelfont_string\n");
mfprintf(b,"unset key\n");
mfprintf(b,"unset clabel\n");
mfprintf(b,"\n");
mfprintf(b,"set pm3d interpolate s_xipl,s_yipl map\n");
mfprintf(b,"\n");
mfprintf(b,"set palette model RGB functions gray<=0.0 ? 1.0 : gray<0.2 ? 1.0-(5.0**1.5*gray**1.5)*0.8 : gray<0.4 ? 0.2-(gray-0.2) : gray<0.6 ? 5.0**0.5*(gray-0.4)**0.5 : gray<0.8 ? 1.0 : gray<1.0 ? 1.0 : 1.0, gray<=0.0 ? 1.0 : gray<0.2 ? 1.0-(5.0**1.5*gray**1.5)*0.8 : gray<0.4 ? 0.2+0.8*(5.0**0.75*(gray-0.2)**0.75) : gray<0.6 ? 1.0 : gray<0.8 ? 1.0-5.0*(gray-0.6) : gray<1.0 ? 0.0 : 0.0, gray<=0.0 ? 1.0 : gray<0.2 ? 1.0 : gray<0.4 ? 1.0-5.0**1.33*(gray-0.2)**1.33 : gray<0.6 ? 0.0 : gray<0.8 ? 0.0 : gray<1.0 ? 5.0*(gray-0.8) : 1.0\n");
mfprintf(b,"\n");
mfprintf(b,"if (s_contour) set palette maxcolors s_ncontour; else set palette maxcolors 0\n");
mfprintf(b,"\n");
mfprintf(b,"set xrange [s_xmin:s_xmax]\n");
mfprintf(b,"set yrange [s_ymin:s_ymax]\n");
mfprintf(b,"set zrange [f_plot(s_zmin):f_plot(s_zmax)]\n");
mfprintf(b,"set cbrange [f_plot(s_zmin):f_plot(s_zmax)]\n");
mfprintf(b,"unset colorbox\n");
mfprintf(b,"\n");
mfprintf(b,"set tics font ticsfont_string\n");
mfprintf(b,"set xtics s_xtics out scale 0.5*s_borderscale offset 0,0.5\n");
mfprintf(b,"set mxtics s_mxtics\n");
mfprintf(b,"set ytics s_ytics out scale 0.5*s_borderscale offset 0.5,0\n");
mfprintf(b,"set mytics s_mytics\n");
mfprintf(b,"\n");
mfprintf(b,"set border linewidth s_borderscale\n");
mfprintf(b,"\n");
mfprintf(b,"set multiplot\n");
mfprintf(b,"\n");
mfprintf(b,"set origin -0.05,-0.05\n");
mfprintf(b,"set size 1.15,1.15\n");
mfprintf(b,"\n");
mfprintf(b,"splot \"%s\" matrix using ($2*%G+%G):($1*%G+%G):(f_plot($3))\n",(const char*)out,(m_fMaxVal[0]-m_fMinVal[0])/m_iRes[0],m_fMinVal[0]+(m_fMaxVal[0]-m_fMinVal[0])/m_iRes[0]/2.0,(m_fMaxVal[1]-m_fMinVal[1])/m_iRes[1],m_fMinVal[1]+(m_fMaxVal[1]-m_fMinVal[1])/m_iRes[1]/2.0);
// mfprintf(b,"splot \"test5.dat\" matrix using ($2*1.5+50.75):($1*5.0+2.5):(f_plot($3))\n");
mfprintf(b,"\n");
mfprintf(b,"set grid xtics mxtics ytics mytics back linestyle -1 linewidth 0.15*s_gridscale linecolor rgbcolor \"gray40\"\n");
mfprintf(b,"set title \"\"\n");
mfprintf(b,"set xlabel \"\"\n");
mfprintf(b,"set ylabel \"\"\n");
mfprintf(b,"set xtics in format \"\"\n");
mfprintf(b,"set ytics in format \"\"\n");
mfprintf(b,"if (s_contour) set contour base; set cntrparam bspline; set cntrparam levels incremental f_plot(s_zmin),1.0*(f_plot(s_zmax)-f_plot(s_zmin))/s_ncontour,f_plot(s_zmax)\n");
mfprintf(b,"\n");
mfprintf(b,"splot \"%s\" matrix using ($2*%G+%G):($1*%G+%G):(s_contour ? f_plot($3) : 1/0) with lines linewidth 0.15*s_contourscale linecolor rgbcolor \"black\" nosurface\n",(const char*)out,(m_fMaxVal[0]-m_fMinVal[0])/m_iRes[0],m_fMinVal[0]+(m_fMaxVal[0]-m_fMinVal[0])/m_iRes[0]/2.0,(m_fMaxVal[1]-m_fMinVal[1])/m_iRes[1],m_fMinVal[1]+(m_fMaxVal[1]-m_fMinVal[1])/m_iRes[1]/2.0);
mfprintf(b,"\n");
mfprintf(b,"unset multiplot\n");
mfprintf(b,"\n");
mfprintf(b,"if (s_lorient) t_x = 196*s_scale; else t_x = 896*s_scale\n");
mfprintf(b,"if (s_lorient) t_y = 896*s_scale; else t_y = 196*s_scale\n");
mfprintf(b,"\n");
mfprintf(b,"set term pngcairo enhanced font font_string linewidth 4.0*s_scale size t_x,t_y\n");
mfprintf(b,"set output \"%s_box.png\"\n",(const char*)out2);
mfprintf(b,"\n");
mfprintf(b,"if (s_lorient) t_ratio = 20; else t_ratio = 0.05\n");
mfprintf(b,"\n");
mfprintf(b,"set origin -0.13,-0.13\n");
mfprintf(b,"set size ratio t_ratio 1.25,1.25\n");
mfprintf(b,"\n");
mfprintf(b,"unset title\n");
mfprintf(b,"unset xlabel\n");
mfprintf(b,"unset ylabel\n");
mfprintf(b,"\n");
mfprintf(b,"set grid front\n");
mfprintf(b,"unset grid\n");
mfprintf(b,"\n");
mfprintf(b,"if (s_lorient) set xrange [0:1]; else set xrange [s_zmin:s_zmax]\n");
mfprintf(b,"if (s_lorient) set yrange [s_zmin:s_zmax]; else set yrange [0:1]\n");
mfprintf(b,"if (s_lorient) set format y; else set format x\n");
mfprintf(b,"if (s_zauto) set xtics scale 0.5*s_borderscale offset s_lorient ? -0.5 : 0,s_lorient ? 0 : 0.5 autofreq; else set xtics scale 0.5*s_borderscale offset 0,0.5 s_ztics\n");
mfprintf(b,"if (s_zauto) set mxtics default; else set mxtics s_mztics\n");
mfprintf(b,"if (s_zauto) set ytics scale 0.5*s_borderscale offset s_lorient ? -0.5 : 0,s_lorient ? 0 : 0.5 autofreq; else set ytics scale 0.5*s_borderscale offset 0,0.5 s_ztics\n");
mfprintf(b,"if (s_zauto) set mytics default; else set mytics s_mztics\n");
mfprintf(b,"if (s_lorient) unset xtics; else unset ytics\n");
mfprintf(b,"\n");
mfprintf(b,"if (s_lorient) set isosamples 2,500\n");
mfprintf(b,"\n");
mfprintf(b,"if (s_lorient) set view 0,0; set border 15; unset ztics; set size 0.85,1.5; set origin -0.13,-0.25\n");
mfprintf(b,"\n");
mfprintf(b,"splot f_plot(s_lorient ? y : x) nocontour, s_contour ? f_plot(s_lorient ? y : x) : 1/0 with lines linewidth 0.15*s_contourscale linecolor rgbcolor \"black\" nosurface\n");
fclose(b);
}
void C2DF::WriteMathematicaNb(const char *prefix, const char *name, const char *suffix, bool manrange)
{
BTIN;
FILE *a;
int z, z2;
// char buf[32768];
CxString buf;
int minorx, majorx, minory, majory;
// strcpy(buf,prefix);
// strcat(buf,name);
// strcat(buf,suffix);
buf.strcpy(prefix);
buf.strcat(name);
buf.strcat(suffix);
if (!manrange)
CalcMaxEntry();
if ((m_iPlotType == 1) && (!m_bContourLines))
m_iPlotType = 2;
CreateTicks(m_fMinVal[0],m_fMaxVal[0],majorx,minorx);
CreateTicks(m_fMinVal[1],m_fMaxVal[1],majory,minory);
a = OpenFileWrite(buf,true);
mfprintf(a,"\n");
mfprintf(a,"Notebook[{\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," StyleBox[\n");
mfprintf(a," RowBox[{\"TRAVIS\", \" \", \"Analysis\"}], \"Section\",\n");
mfprintf(a," Evaluatable->False]], \"Input\",\n");
mfprintf(a," Evaluatable->False],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[CellGroupData[{\n");
mfprintf(a,"Cell[\"Input Data\", \"Section\",\n");
mfprintf(a," CellDingbat->DynamicModuleBox[{$CellContext`state$$ = False}, \n");
mfprintf(a," OpenerBox[\n");
mfprintf(a," Dynamic[$CellContext`state$$, (FrontEndExecute[{\n");
mfprintf(a," FrontEnd`SelectionMove[\n");
mfprintf(a," FrontEnd`ButtonNotebook[], All, ButtonCell], \n");
mfprintf(a," FrontEndToken[\"OpenCloseGroup\"]}]; $CellContext`state$$ = #)& ]], \n");
mfprintf(a," DynamicModuleValues :> {}]],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"dat\", \"=\",\n");
mfprintf(a," RowBox[{\"dat2\", \"=\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
for (z=0;zDynamicModuleBox[{$CellContext`state$$ = False}, \n");
mfprintf(a," OpenerBox[\n");
mfprintf(a," Dynamic[$CellContext`state$$, (FrontEndExecute[{\n");
mfprintf(a," FrontEnd`SelectionMove[\n");
mfprintf(a," FrontEnd`ButtonNotebook[], All, ButtonCell], \n");
mfprintf(a," FrontEndToken[\"OpenCloseGroup\"]}]; $CellContext`state$$ = #)& ]], \n");
mfprintf(a," DynamicModuleValues :> {}]],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"prim\", \"=\", \n");
mfprintf(a," RowBox[{\"{\", \"}\"}]}], \";\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"funcX\", \"=\", \n");
mfprintf(a," RowBox[{\"{\", \"}\"}]}], \";\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"funcY\", \"=\", \n");
mfprintf(a," RowBox[{\"{\", \"}\"}]}], \";\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"x\", \"=.\"}], \";\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"s\", \"=.\"}], \";\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"maxsig\", \"[\",\n");
mfprintf(a," RowBox[{\"x_\", \",\", \"s_\"}], \"]\"}], \"=\",\n");
mfprintf(a," RowBox[{\"N\", \"[\",\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"x\", \"\\[Equal]\", \"0\"}], \",\", \"0\", \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Ceiling\", \"[\", \n");
mfprintf(a," RowBox[{\"x\", \"/\", \n");
mfprintf(a," RowBox[{\"10\", \"^\", \n");
mfprintf(a," RowBox[{\"Floor\", \"[\", \n");
mfprintf(a," RowBox[{\"N\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Log\", \"[\", \n");
mfprintf(a," RowBox[{\"10\", \",\", \n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \"x\", \"]\"}]}], \"]\"}], \"+\", \"1\", \"-\", \"s\"}],\n");
mfprintf(a," \"]\"}], \"]\"}]}]}], \"]\"}], \"*\", \n");
mfprintf(a," RowBox[{\"10\", \"^\", \n");
mfprintf(a," RowBox[{\"Floor\", \"[\", \n");
mfprintf(a," RowBox[{\"N\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Log\", \"[\", \n");
mfprintf(a," RowBox[{\"10\", \",\", \n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \"x\", \"]\"}]}], \"]\"}], \"+\", \"1\", \"-\", \"s\"}], \n");
mfprintf(a," \"]\"}], \"]\"}]}]}]}], \"]\"}], \"+\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \"x\", \"]\"}], \"/\", \"1000000\"}]}], \"]\"}]}], \n");
mfprintf(a," \";\"}], \"\\n\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"minsig\", \"[\", \n");
mfprintf(a," RowBox[{\"x_\", \",\", \"s_\"}], \"]\"}], \"=\", \n");
mfprintf(a," RowBox[{\"N\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"x\", \"\\[Equal]\", \"0\"}], \",\", \"0\", \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Floor\", \"[\", \n");
mfprintf(a," RowBox[{\"x\", \"/\", \n");
mfprintf(a," RowBox[{\"10\", \"^\", \n");
mfprintf(a," RowBox[{\"Floor\", \"[\", \n");
mfprintf(a," RowBox[{\"N\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Log\", \"[\", \n");
mfprintf(a," RowBox[{\"10\", \",\", \n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \"x\", \"]\"}]}], \"]\"}], \"+\", \"1\", \"-\", \"s\"}],\n");
mfprintf(a," \"]\"}], \"]\"}]}]}], \"]\"}], \"*\", \n");
mfprintf(a," RowBox[{\"10\", \"^\", \n");
mfprintf(a," RowBox[{\"Floor\", \"[\", \n");
mfprintf(a," RowBox[{\"N\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Log\", \"[\", \n");
mfprintf(a," RowBox[{\"10\", \",\", \n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \"x\", \"]\"}]}], \"]\"}], \"+\", \"1\", \"-\", \"s\"}], \n");
mfprintf(a," \"]\"}], \"]\"}]}]}]}], \"]\"}], \"-\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \"x\", \"]\"}], \"/\", \"1000000\"}]}], \"]\"}]}], \n");
mfprintf(a," \";\"}], \"\\n\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"prec\", \"[\", \"x_\", \"]\"}], \"=\", \n");
mfprintf(a," RowBox[{\"Max\", \"[\", \n");
mfprintf(a," RowBox[{\"0\", \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Floor\", \"[\", \n");
mfprintf(a," RowBox[{\"N\", \"[\", \n");
mfprintf(a," RowBox[{\"Log\", \"[\", \n");
mfprintf(a," RowBox[{\"10\", \",\", \n");
mfprintf(a," RowBox[{\"1\", \"/\", \n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \"x\", \"]\"}]}]}], \"]\"}], \"]\"}], \"]\"}], \"+\", \n");
mfprintf(a," \"2\"}]}], \"]\"}]}], \";\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"plot\", \":=\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"x\", \"=.\"}], \";\", \n");
mfprintf(a," RowBox[{\"y\", \"=.\"}], \";\", \"\\[IndentingNewLine]\", \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\"Select\", \" \", \"Color\", \" \", \"Function\"}], \" \", \"*)\"}],");
mfprintf(a," \"\\[IndentingNewLine]\",");
mfprintf(a," RowBox[{\"If\", \"[\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"coloring\", \"\\[Equal]\", \"1\"}], \",\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"ColFunc\", \"[\", \"x_\", \"]\"}], \"=\", ");
mfprintf(a," RowBox[{\"If\", \"[\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"x\", \"\\[LessEqual]\", \"0\"}], \",\", ");
mfprintf(a," RowBox[{\"RGBColor\", \"[\", ");
mfprintf(a," RowBox[{\"1\", \",\", \"1\", \",\", \"1\"}], \"]\"}], \",\", ");
mfprintf(a," RowBox[{\"If\", \"[\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"x\", \"<\", ");
mfprintf(a," RowBox[{\"1\", \"/\", \"5\"}]}], \",\", ");
mfprintf(a," RowBox[{\"RGBColor\", \"[\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"1\", \"-\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"(\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"5\", \"^\", \"1.5\"}], \"*\", ");
mfprintf(a," RowBox[{\"x\", \"^\", \"1.5\"}]}], \")\"}], \"*\", \"0.8\"}]}], \",\", ");
mfprintf(a," RowBox[{\"1\", \"-\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"(\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"5\", \"^\", \"1.5\"}], \"*\", ");
mfprintf(a," RowBox[{\"x\", \"^\", \"1.5\"}]}], \")\"}], \"*\", \"0.8\"}]}], \",\", ");
mfprintf(a," \"1\"}], \"]\"}], \",\", ");
mfprintf(a," RowBox[{\"If\", \"[\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"x\", \"<\", ");
mfprintf(a," RowBox[{\"2\", \"/\", \"5\"}]}], \",\", ");
mfprintf(a," RowBox[{\"RGBColor\", \"[\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"0.2\", \"-\", ");
mfprintf(a," RowBox[{\"(\", ");
mfprintf(a," RowBox[{\"x\", \"-\", ");
mfprintf(a," RowBox[{\"1\", \"/\", \"5\"}]}], \")\"}]}], \",\", ");
mfprintf(a," RowBox[{\"0.2\", \"+\", ");
mfprintf(a," RowBox[{\"0.8\", \"*\", ");
mfprintf(a," RowBox[{\"(\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"5\", \"^\", \"0.75\"}], \"*\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"(\", ");
mfprintf(a," RowBox[{\"x\", \"-\", ");
mfprintf(a," RowBox[{\"1\", \"/\", \"5\"}]}], \")\"}], \"^\", \"0.75\"}]}], ");
mfprintf(a," \")\"}]}]}], \",\", ");
mfprintf(a," RowBox[{\"1\", \"-\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"5\", \"^\", \"1.33\"}], \"*\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"(\", ");
mfprintf(a," RowBox[{\"x\", \"-\", ");
mfprintf(a," RowBox[{\"1\", \"/\", \"5\"}]}], \")\"}], \"^\", \"1.33\"}]}]}]}], ");
mfprintf(a," \"]\"}], \",\", ");
mfprintf(a," RowBox[{\"If\", \"[\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"x\", \"<\", ");
mfprintf(a," RowBox[{\"3\", \"/\", \"5\"}]}], \",\", ");
mfprintf(a," RowBox[{\"RGBColor\", \"[\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"5\", \"^\", \"0.5\"}], \"*\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"(\", ");
mfprintf(a," RowBox[{\"x\", \"-\", ");
mfprintf(a," RowBox[{\"2\", \"/\", \"5\"}]}], \")\"}], \"^\", \"0.5\"}]}], \",\", ");
mfprintf(a," \"1\", \",\", \"0\"}], \"]\"}], \",\", ");
mfprintf(a," RowBox[{\"If\", \"[\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"x\", \"<\", ");
mfprintf(a," RowBox[{\"4\", \"/\", \"5\"}]}], \",\", ");
mfprintf(a," RowBox[{\"RGBColor\", \"[\", ");
mfprintf(a," RowBox[{\"1\", \",\", ");
mfprintf(a," RowBox[{\"1\", \"-\", ");
mfprintf(a," RowBox[{\"5\", \"*\", ");
mfprintf(a," RowBox[{\"(\", ");
mfprintf(a," RowBox[{\"x\", \"-\", ");
mfprintf(a," RowBox[{\"3\", \"/\", \"5\"}]}], \")\"}]}]}], \",\", \"0\"}], \"]\"}], ");
mfprintf(a," \",\", ");
mfprintf(a," RowBox[{\"If\", \"[\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"x\", \"<\", \"1\"}], \",\", ");
mfprintf(a," RowBox[{\"RGBColor\", \"[\", ");
mfprintf(a," RowBox[{\"1\", \",\", \"0\", \",\", ");
mfprintf(a," RowBox[{\"5\", \"*\", ");
mfprintf(a," RowBox[{\"(\", ");
mfprintf(a," RowBox[{\"x\", \"-\", ");
mfprintf(a," RowBox[{\"4\", \"/\", \"5\"}]}], \")\"}]}]}], \"]\"}], \",\", ");
mfprintf(a," RowBox[{\"RGBColor\", \"[\", ");
mfprintf(a," RowBox[{\"1\", \",\", \"0\", \",\", \"1\"}], \"]\"}]}], \"]\"}]}], ");
mfprintf(a," \"]\"}]}], \"]\"}]}], \"]\"}]}], \"]\"}]}], \"]\"}]}], \",\", ");
mfprintf(a," RowBox[{\"If\", \"[\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"coloring\", \"\\[Equal]\", \"2\"}], \",\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"ColFunc\", \"[\", \"x_\", \"]\"}], \"=\", ");
mfprintf(a," RowBox[{\"RGBColor\", \"[\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"1\", \"-\", \"x\"}], \",\", ");
mfprintf(a," RowBox[{\"1\", \"-\", \"x\"}], \",\", ");
mfprintf(a," RowBox[{\"1\", \"-\", \"x\"}]}], \"]\"}]}], \",\", ");
mfprintf(a," RowBox[{\"If\", \"[\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"coloring\", \"\\[Equal]\", \"3\"}], \",\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"ColFunc\", \"[\", \"x_\", \"]\"}], \"=\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"ColorData\", \"[\", \"\\\"\\\\\"\", \"]\"}], \"[\", ");
mfprintf(a," \"x\", \"]\"}]}], \",\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"ColFunc\", \"[\", \"x_\", \"]\"}], \"=\", ");
mfprintf(a," RowBox[{\"If\", \"[\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"x\", \"\\[LessEqual]\", \"0\"}], \",\", ");
mfprintf(a," RowBox[{\"RGBColor\", \"[\", ");
mfprintf(a," RowBox[{\"0\", \",\", \"0\", \",\", \"0.5\"}], \"]\"}], \",\", ");
mfprintf(a," RowBox[{\"If\", \"[\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"x\", \"<\", \"0.1\"}], \",\", ");
mfprintf(a," RowBox[{\"RGBColor\", \"[\", ");
mfprintf(a," RowBox[{\"0\", \",\", \"0\", \",\", ");
mfprintf(a," RowBox[{\"0.5\", \"+\", ");
mfprintf(a," RowBox[{\"5\", \"*\", \"x\"}]}]}], \"]\"}], \",\", ");
mfprintf(a," RowBox[{\"If\", \"[\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"x\", \"<\", \"0.4\"}], \",\", ");
mfprintf(a," RowBox[{\"RGBColor\", \"[\", ");
mfprintf(a," RowBox[{\"0\", \",\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"(\", ");
mfprintf(a," RowBox[{\"x\", \"-\", \"0.1\"}], \")\"}], \"/\", \"0.3\"}], \",\", ");
mfprintf(a," \"1\"}], \"]\"}], \",\", ");
mfprintf(a," RowBox[{\"If\", \"[\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"x\", \"<\", \"0.5\"}], \",\", ");
mfprintf(a," RowBox[{\"RGBColor\", \"[\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"(\", ");
mfprintf(a," RowBox[{\"x\", \"-\", \"0.4\"}], \")\"}], \"/\", \"0.1\"}], \",\", \"1\", ");
mfprintf(a," \",\", \"1\"}], \"]\"}], \",\", ");
mfprintf(a," RowBox[{\"If\", \"[\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"x\", \"<\", \"0.6\"}], \",\", ");
mfprintf(a," RowBox[{\"RGBColor\", \"[\", ");
mfprintf(a," RowBox[{\"1\", \",\", \"1\", \",\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"(\", ");
mfprintf(a," RowBox[{\"0.6\", \"-\", \"x\"}], \")\"}], \"*\", \"10\"}]}], \"]\"}], ");
mfprintf(a," \",\", ");
mfprintf(a," RowBox[{\"If\", \"[\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"x\", \"<\", \"0.8\"}], \",\", ");
mfprintf(a," RowBox[{\"RGBColor\", \"[\", ");
mfprintf(a," RowBox[{\"1\", \",\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"(\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"(\", ");
mfprintf(a," RowBox[{\"0.8\", \"-\", \"x\"}], \")\"}], \"/\", \"0.2\"}], \")\"}], ");
mfprintf(a," \"^\", \"0.5\"}], \",\", \"0\"}], \"]\"}], \",\", ");
mfprintf(a," RowBox[{\"If\", \"[\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"x\", \"<\", \"1\"}], \",\", ");
mfprintf(a," RowBox[{\"RGBColor\", \"[\", ");
mfprintf(a," RowBox[{\"1\", \",\", \"0\", \",\", ");
mfprintf(a," RowBox[{");
mfprintf(a," RowBox[{\"(\", ");
mfprintf(a," RowBox[{\"x\", \"-\", \"0.9\"}], \")\"}], \"*\", \"10\"}]}], \"]\"}], ");
mfprintf(a," \",\", ");
mfprintf(a," RowBox[{\"RGBColor\", \"[\", ");
mfprintf(a," RowBox[{\"1\", \",\", \"0\", \",\", \"1\"}], \"]\"}]}], \"]\"}]}], ");
mfprintf(a," \"]\"}]}], \"]\"}]}], \"]\"}]}], \"]\"}]}], \"]\"}]}], \"]\"}]}]}], ");
mfprintf(a," \"]\"}]}], \"]\"}]}], \"]\"}], \";\", \"\\[IndentingNewLine]\", ");
mfprintf(a," \"\\[IndentingNewLine]\", ");
mfprintf(a," RowBox[{\"oplotrangeX1\", \"=\", \"%f\"}], \";\", \"\\[IndentingNewLine]\", \n",m_fMinVal[0]);
mfprintf(a," RowBox[{\"oplotrangeY1\", \"=\", \"%f\"}], \";\", \"\\[IndentingNewLine]\", \n",m_fMinVal[1]);
mfprintf(a," RowBox[{\"oplotrangeX2\", \"=\", \"%f\"}], \";\", \"\\[IndentingNewLine]\", \n",m_fMaxVal[0]);
mfprintf(a," RowBox[{\"oplotrangeY2\", \"=\", \"%f\"}], \";\", \"\\[IndentingNewLine]\", \n",m_fMaxVal[1]);
mfprintf(a," RowBox[{\"oplotresX\", \"=\", \"%d\"}], \";\", \"\\[IndentingNewLine]\", \n",m_iRes[0]);
mfprintf(a," RowBox[{\"oplotresY\", \"=\", \"%d\"}], \";\", \"\\[IndentingNewLine]\", \n",m_iRes[1]);
mfprintf(a," \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"plotresX\", \"=\", \n");
mfprintf(a," RowBox[{\"Ceiling\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"plotrangeX2\", \"-\", \"plotrangeX1\"}], \")\"}], \"/\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"oplotrangeX2\", \"-\", \"oplotrangeX1\"}], \")\"}]}], \"*\", \n");
mfprintf(a," \"oplotresX\"}], \"]\"}]}], \";\", \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"plotresY\", \"=\", \n");
mfprintf(a," RowBox[{\"Ceiling\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"plotrangeY2\", \"-\", \"plotrangeY1\"}], \")\"}], \"/\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"oplotrangeY2\", \"-\", \"oplotrangeY1\"}], \")\"}]}], \"*\", \n");
mfprintf(a," \"oplotresY\"}], \"]\"}]}], \";\", \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"plotresIndX\", \"=\", \n");
mfprintf(a," RowBox[{\"Ceiling\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"plotrangeX1\", \"-\", \"oplotrangeX1\"}], \")\"}], \"/\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"oplotrangeX2\", \"-\", \"oplotrangeX1\"}], \")\"}]}], \"*\", \n");
mfprintf(a," \"oplotresX\"}], \"]\"}]}], \";\", \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"plotresIndY\", \"=\", \n");
mfprintf(a," RowBox[{\"Ceiling\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"plotrangeY1\", \"-\", \"oplotrangeY1\"}], \")\"}], \"/\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"oplotrangeY2\", \"-\", \"oplotrangeY1\"}], \")\"}]}], \"*\", \n");
mfprintf(a," \"oplotresY\"}], \"]\"}]}], \";\", \"\\[IndentingNewLine]\", \n");
mfprintf(a," \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\"Smoothen\", \" \", \"Data\"}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"dat\", \"=\", \n");
mfprintf(a," RowBox[{\"Table\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ox\", \"=\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Mod\", \"[\", \n");
mfprintf(a," RowBox[{\"i\", \",\", \"plotresX\"}], \"]\"}], \"+\", \"plotresIndX\"}]}], \n");
mfprintf(a," \";\", \n");
mfprintf(a," RowBox[{\"oy\", \"=\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Quotient\", \"[\", \n");
mfprintf(a," RowBox[{\"i\", \",\", \"plotresX\"}], \"]\"}], \"+\", \"plotresIndY\"}]}], \n");
mfprintf(a," \";\", \n");
mfprintf(a," RowBox[{\"x\", \"=\", \n");
mfprintf(a," RowBox[{\"Mod\", \"[\", \n");
mfprintf(a," RowBox[{\"i\", \",\", \"plotresX\"}], \"]\"}]}], \";\", \n");
mfprintf(a," RowBox[{\"y\", \"=\", \n");
mfprintf(a," RowBox[{\"Quotient\", \"[\", \n");
mfprintf(a," RowBox[{\"i\", \",\", \"plotresX\"}], \"]\"}]}], \";\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"plotrangeX1\", \"+\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"plotrangeX2\", \"-\", \"plotrangeX1\"}], \")\"}], \"*\", \n");
mfprintf(a," RowBox[{\"x\", \"/\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"plotresX\", \"-\", \"1\"}], \")\"}]}]}]}], \",\", \n");
mfprintf(a," RowBox[{\"plotrangeY1\", \"+\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"plotrangeY2\", \"-\", \"plotrangeY1\"}], \")\"}], \"*\", \n");
mfprintf(a," RowBox[{\"y\", \"/\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"plotresY\", \"-\", \"1\"}], \")\"}]}]}]}], \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"s\", \"=\", \"0\"}], \";\", \n");
mfprintf(a," RowBox[{\"t\", \"=\", \"0\"}], \";\", \n");
mfprintf(a," RowBox[{\"For\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ty\", \"=\", \n");
mfprintf(a," RowBox[{\"-\", \"smoothgrade\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"ty\", \"\\[LessEqual]\", \"smoothgrade\"}], \",\", \n");
mfprintf(a," RowBox[{\"ty\", \"++\"}], \",\", \n");
mfprintf(a," RowBox[{\"For\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"tx\", \"=\", \n");
mfprintf(a," RowBox[{\"-\", \"smoothgrade\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"tx\", \"\\[LessEqual]\", \"smoothgrade\"}], \",\", \n");
mfprintf(a," RowBox[{\"tx\", \"++\"}], \",\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"tx\", \"^\", \"2\"}], \"+\", \n");
mfprintf(a," RowBox[{\"ty\", \"^\", \"2\"}]}], \"\\[LessEqual]\", \n");
mfprintf(a," RowBox[{\"smoothgrade\", \"^\", \"2\"}]}], \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"r\", \"=\", \n");
mfprintf(a," RowBox[{\"1\", \"/\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"tx\", \"^\", \"2\"}], \"+\", \n");
mfprintf(a," RowBox[{\"ty\", \"^\", \"2\"}], \"+\", \"1\"}], \")\"}]}]}], \";\", \n");
mfprintf(a," RowBox[{\"t\", \"+=\", \"r\"}], \";\", \n");
mfprintf(a," RowBox[{\"s\", \"+=\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"dat2\", \"[\", \n");
mfprintf(a," RowBox[{\"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Max\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Min\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ox\", \"+\", \"tx\"}], \",\", \n");
mfprintf(a," RowBox[{\"oplotresX\", \"-\", \"1\"}]}], \"]\"}], \",\", \"0\"}], \n");
mfprintf(a," \"]\"}], \"+\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Max\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Min\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"oy\", \"+\", \"ty\"}], \",\", \n");
mfprintf(a," RowBox[{\"oplotresY\", \"-\", \"1\"}]}], \"]\"}], \",\", \"0\"}], \n");
mfprintf(a," \"]\"}], \"*\", \"oplotresX\"}], \"+\", \"1\"}], \"]\"}], \"]\"}], \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"3\", \"]\"}], \"]\"}], \"*\", \"r\"}]}]}], \",\"}], \n");
mfprintf(a," \"]\"}]}], \"]\"}]}], \"]\"}], \";\", \n");
mfprintf(a," RowBox[{\"s\", \"/\", \"t\"}]}]}], \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"i\", \",\", \"0\", \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"plotresX\", \"*\", \"plotresY\"}], \"-\", \"1\"}]}], \"}\"}]}], \n");
mfprintf(a," \"]\"}]}], \";\", \"\\[IndentingNewLine]\", \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Add\", \" \", \"Functions\", \" \", \"to\", \" \", \"primitive\", \" \", \"list\"}], \n");
mfprintf(a," \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"For\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"i\", \"=\", \"1\"}], \",\", \n");
mfprintf(a," RowBox[{\"i\", \"<=\", \n");
mfprintf(a," RowBox[{\"Length\", \"[\", \"funcX\", \"]\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"i\", \"++\"}], \",\", \n");
mfprintf(a," RowBox[{\"AppendTo\", \"[\", \n");
mfprintf(a," RowBox[{\"prim\", \",\", \n");
mfprintf(a," RowBox[{\"ListLinePlot\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Table\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"x\", \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"funcX\", \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"i\", \"]\"}], \"]\"}], \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"1\", \"]\"}], \"]\"}]}], \"}\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"x\", \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"funcX\", \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"i\", \"]\"}], \"]\"}], \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"2\", \"]\"}], \"]\"}], \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"1\", \"]\"}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"funcX\", \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"i\", \"]\"}], \"]\"}], \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"2\", \"]\"}], \"]\"}], \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"2\", \"]\"}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"funcX\", \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"i\", \"]\"}], \"]\"}], \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"2\", \"]\"}], \"]\"}], \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"2\", \"]\"}], \"]\"}], \"-\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"funcX\", \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"i\", \"]\"}], \"]\"}], \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"2\", \"]\"}], \"]\"}], \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"1\", \"]\"}], \"]\"}]}], \")\"}], \"/\", \"1000\"}]}], \n");
mfprintf(a," \"}\"}]}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"PlotStyle\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"Evaluate\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"funcX\", \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"i\", \"]\"}], \"]\"}], \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"3\", \"]\"}], \"]\"}], \"]\"}]}]}], \"]\"}]}], \"]\"}]}], \n");
mfprintf(a," \"]\"}], \";\", \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"For\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"i\", \"=\", \"1\"}], \",\", \n");
mfprintf(a," RowBox[{\"i\", \"<=\", \n");
mfprintf(a," RowBox[{\"Length\", \"[\", \"funcY\", \"]\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"i\", \"++\"}], \",\", \n");
mfprintf(a," RowBox[{\"AppendTo\", \"[\", \n");
mfprintf(a," RowBox[{\"prim\", \",\", \n");
mfprintf(a," RowBox[{\"ListLinePlot\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Table\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"funcY\", \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"i\", \"]\"}], \"]\"}], \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"1\", \"]\"}], \"]\"}], \",\", \"y\"}], \"}\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"y\", \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"funcY\", \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"i\", \"]\"}], \"]\"}], \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"2\", \"]\"}], \"]\"}], \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"1\", \"]\"}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"funcY\", \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"i\", \"]\"}], \"]\"}], \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"2\", \"]\"}], \"]\"}], \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"2\", \"]\"}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"funcY\", \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"i\", \"]\"}], \"]\"}], \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"2\", \"]\"}], \"]\"}], \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"2\", \"]\"}], \"]\"}], \"-\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"funcY\", \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"i\", \"]\"}], \"]\"}], \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"2\", \"]\"}], \"]\"}], \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"1\", \"]\"}], \"]\"}]}], \")\"}], \"/\", \"1000\"}]}], \n");
mfprintf(a," \"}\"}]}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"PlotStyle\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"Evaluate\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"funcY\", \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"i\", \"]\"}], \"]\"}], \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"3\", \"]\"}], \"]\"}], \"]\"}]}]}], \"]\"}]}], \"]\"}]}], \n");
mfprintf(a," \"]\"}], \";\", \"\\[IndentingNewLine]\", \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"tfx\", \":=\", \n");
mfprintf(a," RowBox[{\"Table\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"i2\", \"=\", \n");
mfprintf(a," RowBox[{\"tickminX\", \"+\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"i\", \"/\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"majorticksX\", \"-\", \"1\"}], \")\"}], \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"minorticksX\", \"+\", \"1\"}], \")\"}]}], \")\"}]}], \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"tickmaxX\", \"-\", \"tickminX\"}], \")\"}]}]}]}], \";\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"i2\", \",\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Mod\", \"[\", \n");
mfprintf(a," RowBox[{\"i\", \",\", \n");
mfprintf(a," RowBox[{\"minorticksX\", \"+\", \"1\"}]}], \"]\"}], \"\\[Equal]\", \n");
mfprintf(a," \"0\"}], \",\", \n");
mfprintf(a," RowBox[{\"ticklabelprefixX\", \"<>\", \n");
mfprintf(a," RowBox[{\"ToString\", \"[\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"tickprecX\", \"\\[Equal]\", \"0\"}], \",\", \n");
mfprintf(a," RowBox[{\"Round\", \"[\", \n");
mfprintf(a," RowBox[{\"i2\", \",\", \"1\"}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"PaddedForm\", \"[\", \n");
mfprintf(a," RowBox[{\"i2\", \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"20\", \",\", \"tickprecX\"}], \"}\"}], \",\", \n");
mfprintf(a," RowBox[{\"NumberPadding\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"\\\"\\<\\>\\\"\", \",\", \"\\\"\\<0\\>\\\"\"}], \"}\"}]}]}], \n");
mfprintf(a," \"]\"}]}], \"]\"}], \"]\"}], \"<>\", \"ticklabelsuffixX\"}], \",\", \n");
mfprintf(a," \"\\\"\\<\\>\\\"\"}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Mod\", \"[\", \n");
mfprintf(a," RowBox[{\"i\", \",\", \n");
mfprintf(a," RowBox[{\"minorticksX\", \"+\", \"1\"}]}], \"]\"}], \"\\[Equal]\", \n");
mfprintf(a," \"0\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"majorticklength\", \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"1\", \"-\", \"majortickshift\"}], \")\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"majorticklength\", \"*\", \"majortickshift\"}]}], \"}\"}], \n");
mfprintf(a," \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"minorticklength\", \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"1\", \"-\", \"minortickshift\"}], \")\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"minorticklength\", \"*\", \"minortickshift\"}]}], \"}\"}]}],\n");
mfprintf(a," \"]\"}]}], \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"i\", \",\", \"0\", \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"majorticksX\", \"-\", \"1\"}], \")\"}], \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"minorticksX\", \"+\", \"1\"}], \")\"}]}]}], \"}\"}]}], \"]\"}]}], \n");
mfprintf(a," \";\", \"\\[IndentingNewLine]\", \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"tfxnolabel\", \":=\", \n");
mfprintf(a," RowBox[{\"Table\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"i2\", \"=\", \n");
mfprintf(a," RowBox[{\"tickminX\", \"+\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"i\", \"/\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"majorticksX\", \"-\", \"1\"}], \")\"}], \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"minorticksX\", \"+\", \"1\"}], \")\"}]}], \")\"}]}], \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"tickmaxX\", \"-\", \"tickminX\"}], \")\"}]}]}]}], \";\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"i2\", \",\", \"\\\"\\<\\>\\\"\", \",\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Mod\", \"[\", \n");
mfprintf(a," RowBox[{\"i\", \",\", \n");
mfprintf(a," RowBox[{\"minorticksX\", \"+\", \"1\"}]}], \"]\"}], \"\\[Equal]\", \n");
mfprintf(a," \"0\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"majorticklength\", \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"1\", \"-\", \"majortickshift\"}], \")\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"majorticklength\", \"*\", \"majortickshift\"}]}], \"}\"}], \n");
mfprintf(a," \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"minorticklength\", \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"1\", \"-\", \"minortickshift\"}], \")\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"minorticklength\", \"*\", \"minortickshift\"}]}], \"}\"}]}],\n");
mfprintf(a," \"]\"}]}], \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"i\", \",\", \"0\", \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"majorticksX\", \"-\", \"1\"}], \")\"}], \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"minorticksX\", \"+\", \"1\"}], \")\"}]}]}], \"}\"}]}], \"]\"}]}], \n");
mfprintf(a," \";\", \"\\[IndentingNewLine]\", \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"tfy\", \":=\", \n");
mfprintf(a," RowBox[{\"Table\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"i2\", \"=\", \n");
mfprintf(a," RowBox[{\"tickminY\", \"+\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"i\", \"/\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"majorticksY\", \"-\", \"1\"}], \")\"}], \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"minorticksY\", \"+\", \"1\"}], \")\"}]}], \")\"}]}], \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"tickmaxY\", \"-\", \"tickminY\"}], \")\"}]}]}]}], \";\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"i2\", \",\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Mod\", \"[\", \n");
mfprintf(a," RowBox[{\"i\", \",\", \n");
mfprintf(a," RowBox[{\"minorticksY\", \"+\", \"1\"}]}], \"]\"}], \"\\[Equal]\", \n");
mfprintf(a," \"0\"}], \",\", \n");
mfprintf(a," RowBox[{\"ticklabelprefixY\", \"<>\", \n");
mfprintf(a," RowBox[{\"ToString\", \"[\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"tickprecY\", \"\\[Equal]\", \"0\"}], \",\", \n");
mfprintf(a," RowBox[{\"Round\", \"[\", \n");
mfprintf(a," RowBox[{\"i2\", \",\", \"1\"}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"PaddedForm\", \"[\", \n");
mfprintf(a," RowBox[{\"i2\", \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"20\", \",\", \"tickprecY\"}], \"}\"}], \",\", \n");
mfprintf(a," RowBox[{\"NumberPadding\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"\\\"\\<\\>\\\"\", \",\", \"\\\"\\<0\\>\\\"\"}], \"}\"}]}]}], \n");
mfprintf(a," \"]\"}]}], \"]\"}], \"]\"}], \"<>\", \"ticklabelsuffixY\"}], \",\", \n");
mfprintf(a," \"\\\"\\<\\>\\\"\"}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Mod\", \"[\", \n");
mfprintf(a," RowBox[{\"i\", \",\", \n");
mfprintf(a," RowBox[{\"minorticksY\", \"+\", \"1\"}]}], \"]\"}], \"\\[Equal]\", \n");
mfprintf(a," \"0\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"majorticklength\", \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"1\", \"-\", \"majortickshift\"}], \")\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"majorticklength\", \"*\", \"majortickshift\"}]}], \"}\"}], \n");
mfprintf(a," \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"minorticklength\", \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"1\", \"-\", \"minortickshift\"}], \")\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"minorticklength\", \"*\", \"minortickshift\"}]}], \"}\"}]}],\n");
mfprintf(a," \"]\"}]}], \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"i\", \",\", \"0\", \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"majorticksY\", \"-\", \"1\"}], \")\"}], \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"minorticksY\", \"+\", \"1\"}], \")\"}]}]}], \"}\"}]}], \"]\"}]}], \n");
mfprintf(a," \";\", \"\\[IndentingNewLine]\", \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"tfynolabel\", \":=\", \n");
mfprintf(a," RowBox[{\"Table\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"i2\", \"=\", \n");
mfprintf(a," RowBox[{\"tickminY\", \"+\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"i\", \"/\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"majorticksY\", \"-\", \"1\"}], \")\"}], \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"minorticksY\", \"+\", \"1\"}], \")\"}]}], \")\"}]}], \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"tickmaxY\", \"-\", \"tickminY\"}], \")\"}]}]}]}], \";\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"i2\", \",\", \"\\\"\\<\\>\\\"\", \",\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Mod\", \"[\", \n");
mfprintf(a," RowBox[{\"i\", \",\", \n");
mfprintf(a," RowBox[{\"minorticksY\", \"+\", \"1\"}]}], \"]\"}], \"\\[Equal]\", \n");
mfprintf(a," \"0\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"majorticklength\", \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"1\", \"-\", \"majortickshift\"}], \")\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"majorticklength\", \"*\", \"majortickshift\"}]}], \"}\"}], \n");
mfprintf(a," \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"minorticklength\", \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"1\", \"-\", \"minortickshift\"}], \")\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"minorticklength\", \"*\", \"minortickshift\"}]}], \"}\"}]}],\n");
mfprintf(a," \"]\"}]}], \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"i\", \",\", \"0\", \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"majorticksY\", \"-\", \"1\"}], \")\"}], \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"minorticksY\", \"+\", \"1\"}], \")\"}]}]}], \"}\"}]}], \"]\"}]}], \n");
mfprintf(a," \";\", \"\\[IndentingNewLine]\", \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"tfz\", \":=\", \n");
mfprintf(a," RowBox[{\"Table\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"i2\", \"=\", \n");
mfprintf(a," RowBox[{\"tickminZ\", \"+\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"i\", \"/\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"majorticksZ\", \"-\", \"1\"}], \")\"}], \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"minorticksZ\", \"+\", \"1\"}], \")\"}]}], \")\"}]}], \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"tickmaxZ\", \"-\", \"tickminZ\"}], \")\"}]}]}]}], \";\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"i2\", \",\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Mod\", \"[\", \n");
mfprintf(a," RowBox[{\"i\", \",\", \n");
mfprintf(a," RowBox[{\"minorticksZ\", \"+\", \"1\"}]}], \"]\"}], \"\\[Equal]\", \n");
mfprintf(a," \"0\"}], \",\", \n");
mfprintf(a," RowBox[{\"ticklabelprefixZ\", \"<>\", \n");
mfprintf(a," RowBox[{\"ToString\", \"[\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"tickprecZ\", \"\\[Equal]\", \"0\"}], \",\", \n");
mfprintf(a," RowBox[{\"Round\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"i2\", \"^\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"1\", \"/\", \"exp\"}], \")\"}]}], \",\", \"1\"}], \"]\"}], \n");
mfprintf(a," \",\", \n");
mfprintf(a," RowBox[{\"PaddedForm\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"i2\", \"^\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"1\", \"/\", \"exp\"}], \")\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"20\", \",\", \"tickprecZ\"}], \"}\"}], \",\", \n");
mfprintf(a," RowBox[{\"NumberPadding\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"\\\"\\<\\>\\\"\", \",\", \"\\\"\\<0\\>\\\"\"}], \"}\"}]}]}], \n");
mfprintf(a," \"]\"}]}], \"]\"}], \"]\"}], \"<>\", \"ticklabelsuffixZ\"}], \",\", \n");
mfprintf(a," \"\\\"\\<\\>\\\"\"}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Mod\", \"[\", \n");
mfprintf(a," RowBox[{\"i\", \",\", \n");
mfprintf(a," RowBox[{\"minorticksZ\", \"+\", \"1\"}]}], \"]\"}], \"\\[Equal]\", \n");
mfprintf(a," \"0\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"majorticklength\", \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"1\", \"-\", \"majortickshift\"}], \")\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"majorticklength\", \"*\", \"majortickshift\"}]}], \"}\"}], \n");
mfprintf(a," \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"minorticklength\", \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"1\", \"-\", \"minortickshift\"}], \")\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"minorticklength\", \"*\", \"minortickshift\"}]}], \"}\"}]}],\n");
mfprintf(a," \"]\"}]}], \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"i\", \",\", \"0\", \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"majorticksZ\", \"-\", \"1\"}], \")\"}], \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"minorticksZ\", \"+\", \"1\"}], \")\"}]}]}], \"}\"}]}], \"]\"}]}], \n");
mfprintf(a," \";\", \"\\[IndentingNewLine]\", \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"tfznolabel\", \":=\", \n");
mfprintf(a," RowBox[{\"Table\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"i2\", \"=\", \n");
mfprintf(a," RowBox[{\"tickminZ\", \"+\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"i\", \"/\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"majorticksZ\", \"-\", \"1\"}], \")\"}], \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"minorticksZ\", \"+\", \"1\"}], \")\"}]}], \")\"}]}], \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"tickmaxZ\", \"-\", \"tickminZ\"}], \")\"}]}]}]}], \";\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"i2\", \",\", \"\\\"\\<\\>\\\"\", \",\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Mod\", \"[\", \n");
mfprintf(a," RowBox[{\"i\", \",\", \n");
mfprintf(a," RowBox[{\"minorticksZ\", \"+\", \"1\"}]}], \"]\"}], \"\\[Equal]\", \n");
mfprintf(a," \"0\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"majorticklength\", \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"1\", \"-\", \"majortickshift\"}], \")\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"majorticklength\", \"*\", \"majortickshift\"}]}], \"}\"}], \n");
mfprintf(a," \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"minorticklength\", \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"1\", \"-\", \"minortickshift\"}], \")\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"minorticklength\", \"*\", \"minortickshift\"}]}], \"}\"}]}],\n");
mfprintf(a," \"]\"}]}], \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"i\", \",\", \"0\", \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"majorticksZ\", \"-\", \"1\"}], \")\"}], \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"minorticksZ\", \"+\", \"1\"}], \")\"}]}]}], \"}\"}]}], \"]\"}]}], \n");
mfprintf(a," \";\", \"\\[IndentingNewLine]\", \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"tfl\", \":=\", \n");
mfprintf(a," RowBox[{\"Table\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"i2\", \"=\", \n");
mfprintf(a," RowBox[{\"tickminL\", \"+\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"i\", \"/\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"majorticksL\", \"-\", \"1\"}], \")\"}], \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"minorticksL\", \"+\", \"1\"}], \")\"}]}], \")\"}]}], \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"tickmaxL\", \"-\", \"tickminL\"}], \")\"}]}]}]}], \";\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"i2\", \",\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Mod\", \"[\", \n");
mfprintf(a," RowBox[{\"i\", \",\", \n");
mfprintf(a," RowBox[{\"minorticksL\", \"+\", \"1\"}]}], \"]\"}], \"\\[Equal]\", \n");
mfprintf(a," \"0\"}], \",\", \n");
mfprintf(a," RowBox[{\"ToString\", \"[\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"tickprecL\", \"\\[Equal]\", \"0\"}], \",\", \n");
mfprintf(a," RowBox[{\"Round\", \"[\", \n");
mfprintf(a," RowBox[{\"i2\", \",\", \"1\"}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"PaddedForm\", \"[\", \n");
mfprintf(a," RowBox[{\"i2\", \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"20\", \",\", \"tickprecL\"}], \"}\"}], \",\", \n");
mfprintf(a," RowBox[{\"NumberPadding\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"\\\"\\<\\>\\\"\", \",\", \"\\\"\\<0\\>\\\"\"}], \"}\"}]}]}], \n");
mfprintf(a," \"]\"}]}], \"]\"}], \"]\"}], \",\", \"\\\"\\<\\>\\\"\"}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Mod\", \"[\", \n");
mfprintf(a," RowBox[{\"i\", \",\", \n");
mfprintf(a," RowBox[{\"minorticksL\", \"+\", \"1\"}]}], \"]\"}], \"\\[Equal]\", \n");
mfprintf(a," \"0\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"majorticklengthL\", \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"1\", \"-\", \"majortickshiftL\"}], \")\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"majorticklengthL\", \"*\", \"majortickshiftL\"}]}], \"}\"}],\n");
mfprintf(a," \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"minorticklengthL\", \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"1\", \"-\", \"minortickshiftL\"}], \")\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"minorticklengthL\", \"*\", \"minortickshiftL\"}]}], \n");
mfprintf(a," \"}\"}]}], \"]\"}]}], \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"i\", \",\", \"0\", \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"majorticksL\", \"-\", \"1\"}], \")\"}], \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"minorticksL\", \"+\", \"1\"}], \")\"}]}]}], \"}\"}]}], \"]\"}]}], \n");
mfprintf(a," \";\", \"\\[IndentingNewLine]\", \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"tflnolabel\", \":=\", \n");
mfprintf(a," RowBox[{\"Table\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"i2\", \"=\", \n");
mfprintf(a," RowBox[{\"tickminL\", \"+\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"i\", \"/\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"majorticksL\", \"-\", \"1\"}], \")\"}], \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"minorticksL\", \"+\", \"1\"}], \")\"}]}], \")\"}]}], \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"tickmaxL\", \"-\", \"tickminL\"}], \")\"}]}]}]}], \";\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"i2\", \",\", \"\\\"\\<\\>\\\"\", \",\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Mod\", \"[\", \n");
mfprintf(a," RowBox[{\"i\", \",\", \n");
mfprintf(a," RowBox[{\"minorticksL\", \"+\", \"1\"}]}], \"]\"}], \"\\[Equal]\", \n");
mfprintf(a," \"0\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"majorticklengthL\", \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"1\", \"-\", \"majortickshiftL\"}], \")\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"majorticklengthL\", \"*\", \"majortickshiftL\"}]}], \"}\"}],\n");
mfprintf(a," \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"minorticklengthL\", \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"1\", \"-\", \"minortickshiftL\"}], \")\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"minorticklengthL\", \"*\", \"minortickshiftL\"}]}], \n");
mfprintf(a," \"}\"}]}], \"]\"}]}], \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"i\", \",\", \"0\", \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"majorticksL\", \"-\", \"1\"}], \")\"}], \"*\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"minorticksL\", \"+\", \"1\"}], \")\"}]}]}], \"}\"}]}], \"]\"}]}], \n");
mfprintf(a," \";\", \"\\[IndentingNewLine]\", \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\"Create\", \" \", \"Contour\", \" \", \"Plot\"}], \" \", \"*)\"}], \n");
mfprintf(a," \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"datmin\", \"=\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ValueQ\", \"[\", \"mincolorvalue\", \"]\"}], \",\", \n");
mfprintf(a," \"mincolorvalue\", \",\", \n");
mfprintf(a," RowBox[{\"Min\", \"[\", \n");
mfprintf(a," RowBox[{\"Table\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"dat\", \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"i\", \"]\"}], \"]\"}], \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"3\", \"]\"}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"i\", \",\", \"1\", \",\", \n");
mfprintf(a," RowBox[{\"plotresX\", \"*\", \"plotresY\"}]}], \"}\"}]}], \"]\"}], \n");
mfprintf(a," \"]\"}]}], \"]\"}]}], \";\", \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"datminexp\", \"=\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ValueQ\", \"[\", \"mincolorvalue\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Sign\", \"[\", \"mincolorvalue\", \"]\"}], \"*\", \n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \n");
mfprintf(a," RowBox[{\"mincolorvalue\", \"^\", \"exp\"}], \"]\"}]}], \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Sign\", \"[\", \"datmin\", \"]\"}], \"*\", \n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \n");
mfprintf(a," RowBox[{\"datmin\", \"^\", \"exp\"}], \"]\"}]}]}], \"]\"}]}], \";\", \n");
mfprintf(a," \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"datmax\", \"=\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ValueQ\", \"[\", \"maxcolorvalue\", \"]\"}], \",\", \n");
mfprintf(a," \"maxcolorvalue\", \",\", \n");
mfprintf(a," RowBox[{\"Max\", \"[\", \n");
mfprintf(a," RowBox[{\"Table\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"dat\", \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"i\", \"]\"}], \"]\"}], \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"3\", \"]\"}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"i\", \",\", \"1\", \",\", \n");
mfprintf(a," RowBox[{\"plotresX\", \"*\", \"plotresY\"}]}], \"}\"}]}], \"]\"}], \n");
mfprintf(a," \"]\"}]}], \"]\"}]}], \";\", \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"datmaxexp\", \"=\",\n");
mfprintf(a," RowBox[{\"If\", \"[\",\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ValueQ\", \"[\", \"maxcolorvalue\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Sign\", \"[\", \"maxcolorvalue\", \"]\"}], \"*\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \"maxcolorvalue\", \"]\"}], \"^\", \"exp\"}]}], \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Sign\", \"[\", \"datmax\", \"]\"}], \"*\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \"datmax\", \"]\"}], \"^\", \"exp\"}]}]}], \"]\"}]}], \n");
mfprintf(a," \";\", \"\\[IndentingNewLine]\", \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"coloring\", \"\\[Equal]\", \"4\"}], \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \"datmin\", \"]\"}], \">\", \n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \"datmax\", \"]\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"datmax\", \"=\", \n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \"datmin\", \"]\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"datmin\", \"=\", \n");
mfprintf(a," RowBox[{\"-\", \n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \"datmax\", \"]\"}]}]}]}], \"]\"}], \";\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \"datminexp\", \"]\"}], \">\", \n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \"datmaxexp\", \"]\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"datmaxexp\", \"=\", \n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \"datminexp\", \"]\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"datminexp\", \"=\", \n");
mfprintf(a," RowBox[{\"-\", \n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \"datmaxexp\", \"]\"}]}]}]}], \"]\"}]}], \",\"}], \n");
mfprintf(a," \"]\"}], \";\", \"\\[IndentingNewLine]\", \"\\[IndentingNewLine]\",\n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"plottype\", \"\\[Equal]\", \"1\"}], \",\", \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"Show\", \"[\", \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ListContourPlot\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Table\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"dat\", \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"i\", \"]\"}], \"]\"}], \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"1\", \"]\"}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"dat\", \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"i\", \"]\"}], \"]\"}], \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"2\", \"]\"}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Sign\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"dat\", \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"i\", \"]\"}], \"]\"}], \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"3\", \"]\"}], \"]\"}], \"]\"}], \"*\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"dat\", \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"i\", \"]\"}], \"]\"}], \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"3\", \"]\"}], \"]\"}], \"]\"}], \"^\", \"exp\"}]}]}], \n");
mfprintf(a," \"}\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"i\", \",\", \"1\", \",\", \n");
mfprintf(a," RowBox[{\"plotresX\", \"*\", \"plotresY\"}]}], \"}\"}]}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"PlotRange\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"datminexp\", \",\", \"datmaxexp\"}], \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"ColorFunction\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"Function\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"{\", \"z\", \"}\"}], \",\", \n");
mfprintf(a," RowBox[{\"ColFunc\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"z\", \"+\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ValueQ\", \"[\", \"mincolorvalue\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"-\", \n");
mfprintf(a," RowBox[{\"Sign\", \"[\", \"mincolorvalue\", \"]\"}]}], \"*\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \"mincolorvalue\", \"]\"}], \"^\", \n");
mfprintf(a," \"exp\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"-\", \"datminexp\"}]}], \"]\"}]}], \")\"}], \"/\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ValueQ\", \"[\", \"maxcolorvalue\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Sign\", \"[\", \"maxcolorvalue\", \"]\"}], \"*\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \"maxcolorvalue\", \"]\"}], \"^\", \n");
mfprintf(a," \"exp\"}]}], \"-\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Sign\", \"[\", \"mincolorvalue\", \"]\"}], \"*\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \"mincolorvalue\", \"]\"}], \"^\", \n");
mfprintf(a," \"exp\"}]}]}], \",\", \n");
mfprintf(a," RowBox[{\"datmaxexp\", \"-\", \"datminexp\"}]}], \"]\"}], \"/\", \n");
mfprintf(a," \"colorscale\"}], \")\"}]}], \"]\"}]}], \"]\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"ColorFunctionScaling\", \"\\[Rule]\", \"False\"}], \",\", \n");
mfprintf(a," RowBox[{\"Contours\", \"\\[Rule]\", \"contours\"}], \",\", \n");
mfprintf(a," RowBox[{\"PlotRangePadding\", \"\\[Rule]\", \"framemargins\"}], \",\", \n");
mfprintf(a," RowBox[{\"FrameStyle\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"Directive\", \"[\", \n");
mfprintf(a," RowBox[{\"Thickness\", \"[\", \"framethickness\", \"]\"}], \"]\"}]}], \n");
mfprintf(a," \",\", \n");
mfprintf(a," RowBox[{\"FrameTicks\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"tfy\", \",\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ValueQ\", \"[\", \"ticksbothsidesY\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ValueQ\", \"[\", \"labelsbothsidesY\", \"]\"}], \",\", \n");
mfprintf(a," \"tfy\", \",\", \"tfynolabel\"}], \"]\"}], \",\", \"None\"}], \"]\"}]}],\n");
mfprintf(a," \"}\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"tfx\", \",\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ValueQ\", \"[\", \"ticksbothsidesX\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ValueQ\", \"[\", \"labelsbothsidesX\", \"]\"}], \",\", \n");
mfprintf(a," \"tfx\", \",\", \"tfxnolabel\"}], \"]\"}], \",\", \"None\"}], \"]\"}]}],\n");
mfprintf(a," \"}\"}]}], \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"FrameLabel\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Style\", \"[\", \n");
mfprintf(a," RowBox[{\"xlabel\", \",\", \n");
mfprintf(a," RowBox[{\"FontSize\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"labelsize\", \"*\", \n");
mfprintf(a," RowBox[{\"plotpixels\", \"/\", \"800\"}]}]}]}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"Style\", \"[\", \n");
mfprintf(a," RowBox[{\"ylabel\", \",\", \n");
mfprintf(a," RowBox[{\"FontSize\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"labelsize\", \"*\", \n");
mfprintf(a," RowBox[{\"plotpixels\", \"/\", \"800\"}]}]}]}], \"]\"}], \",\", \n");
mfprintf(a," \"\\\"\\<\\>\\\"\"}], \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"ContourLabels\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ValueQ\", \"[\", \"usecontourlabels\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Text\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Style\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"#3\", \"^\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"1\", \"/\", \"exp\"}], \")\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"FontFamily\", \"\\[Rule]\", \"\\\"\\\\\"\"}], \",\", \n");
mfprintf(a," RowBox[{\"FontSize\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"contourlabelsize\", \"*\", \n");
mfprintf(a," RowBox[{\"plotpixels\", \"/\", \"800\"}]}]}]}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"#1\", \",\", \"#2\"}], \"}\"}]}], \"]\"}], \"&\"}], \")\"}], \n");
mfprintf(a," \",\", \"None\"}], \"]\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"InterpolationOrder\", \"\\[Rule]\", \"interpolationorder\"}],\n");
mfprintf(a," \",\", \n");
mfprintf(a," RowBox[{\"ContourStyle\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"Directive\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Thickness\", \"[\", \"contourthickness\", \"]\"}], \",\", \n");
mfprintf(a," \"contourcolor\", \",\", \n");
mfprintf(a," RowBox[{\"Opacity\", \"[\", \"contouropacity\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"Dashing\", \"[\", \"contourdash\", \"]\"}]}], \"]\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"LabelStyle\", \"\\[Rule]\", \n"); /*********************************************/
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"FontFamily\", \"\\[Rule]\", \"\\\"\\\\\"\"}], \",\", \n");
mfprintf(a," RowBox[{\"FontSize\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"ticklabelsize\", \"*\", \n");
mfprintf(a," RowBox[{\"plotpixels\", \"/\", \"800\"}]}]}]}], \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"AspectRatio\", \"\\[Rule]\", \"aspectratio\"}], \",\", \n");
mfprintf(a," RowBox[{\"ImageSize\", \"\\[Rule]\", \"plotpixels\"}], \",\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"drawmesh\", \"\\[Equal]\", \"1\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Mesh\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"majorticksX\", \"-\", \"2\", \"+\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"majorticksX\", \"-\", \"1\"}], \")\"}], \"*\", \n");
mfprintf(a," \"minorticksX\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"majorticksY\", \"-\", \"2\", \"+\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"majorticksY\", \"-\", \"1\"}], \")\"}], \"*\", \n");
mfprintf(a," \"minorticksY\"}]}]}], \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"MeshFunctions\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"#1\", \"&\"}], \",\", \n");
mfprintf(a," RowBox[{\"#2\", \"&\"}]}], \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"MeshStyle\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Directive\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Thickness\", \"[\", \"meshthicknessX\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"Opacity\", \"[\", \"meshopacityX\", \"]\"}], \",\", \n");
mfprintf(a," \"meshcolorX\"}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"Directive\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Thickness\", \"[\", \"meshthicknessY\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"Opacity\", \"[\", \"meshopacityY\", \"]\"}], \",\", \n");
mfprintf(a," \"meshcolorY\"}], \"]\"}]}], \"}\"}]}]}], \"}\"}], \",\", \n");
mfprintf(a," RowBox[{\"Mesh\", \"\\[Rule]\", \"None\"}]}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"PerformanceGoal\", \"\\[Rule]\", \"\\\"\\\\\"\"}]}], \n");
mfprintf(a," \"}\"}]}], \"]\"}], \",\", \"\\[IndentingNewLine]\", \"prim\"}], \"]\"}], \",\",\n");
mfprintf(a," \"\\[IndentingNewLine]\", \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"plottype\", \"\\[Equal]\", \"2\"}], \",\", \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"Show\", \"[\", \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ListDensityPlot\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Table\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"dat\", \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"i\", \"]\"}], \"]\"}], \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"1\", \"]\"}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"dat\", \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"i\", \"]\"}], \"]\"}], \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"2\", \"]\"}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Sign\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"dat\", \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"i\", \"]\"}], \"]\"}], \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"3\", \"]\"}], \"]\"}], \"]\"}], \"*\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"dat\", \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"i\", \"]\"}], \"]\"}], \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"3\", \"]\"}], \"]\"}], \"]\"}], \"^\", \"exp\"}]}]}], \n");
mfprintf(a," \"}\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"i\", \",\", \"1\", \",\", \n");
mfprintf(a," RowBox[{\"plotresX\", \"*\", \"plotresY\"}]}], \"}\"}]}], \"]\"}], \n");
mfprintf(a," \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"PlotRange\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"datminexp\", \",\", \"datmaxexp\"}], \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"ColorFunction\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"Function\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"{\", \"z\", \"}\"}], \",\", \n");
mfprintf(a," RowBox[{\"ColFunc\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"z\", \"+\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ValueQ\", \"[\", \"mincolorvalue\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"-\", \n");
mfprintf(a," RowBox[{\"Sign\", \"[\", \"mincolorvalue\", \"]\"}]}], \"*\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \"mincolorvalue\", \"]\"}], \"^\", \n");
mfprintf(a," \"exp\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"-\", \"datminexp\"}]}], \"]\"}]}], \")\"}], \"/\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ValueQ\", \"[\", \"maxcolorvalue\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Sign\", \"[\", \"maxcolorvalue\", \"]\"}], \"*\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \"maxcolorvalue\", \"]\"}], \"^\", \n");
mfprintf(a," \"exp\"}]}], \"-\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Sign\", \"[\", \"mincolorvalue\", \"]\"}], \"*\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \"mincolorvalue\", \"]\"}], \"^\", \n");
mfprintf(a," \"exp\"}]}]}], \",\", \n");
mfprintf(a," RowBox[{\"datmaxexp\", \"-\", \"datminexp\"}]}], \"]\"}], \"/\", \n");
mfprintf(a," \"colorscale\"}], \")\"}]}], \"]\"}]}], \"]\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"ColorFunctionScaling\", \"\\[Rule]\", \"False\"}], \",\", \n");
mfprintf(a," RowBox[{\"PlotRangePadding\", \"\\[Rule]\", \"framemargins\"}], \",\", \n");
mfprintf(a," RowBox[{\"FrameStyle\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"Directive\", \"[\", \n");
mfprintf(a," RowBox[{\"Thickness\", \"[\", \"framethickness\", \"]\"}], \"]\"}]}], \n");
mfprintf(a," \",\", \n");
mfprintf(a," RowBox[{\"FrameTicks\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"tfy\", \",\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ValueQ\", \"[\", \"ticksbothsidesY\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ValueQ\", \"[\", \"labelsbothsidesY\", \"]\"}], \",\", \n");
mfprintf(a," \"tfy\", \",\", \"tfynolabel\"}], \"]\"}], \",\", \"None\"}], \"]\"}]}],\n");
mfprintf(a," \"}\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"tfx\", \",\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ValueQ\", \"[\", \"ticksbothsidesX\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ValueQ\", \"[\", \"labelsbothsidesX\", \"]\"}], \",\", \n");
mfprintf(a," \"tfx\", \",\", \"tfxnolabel\"}], \"]\"}], \",\", \"None\"}], \"]\"}]}],\n");
mfprintf(a," \"}\"}]}], \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"FrameLabel\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Style\", \"[\", \n");
mfprintf(a," RowBox[{\"xlabel\", \",\", \n");
mfprintf(a," RowBox[{\"FontSize\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"labelsize\", \"*\", \n");
mfprintf(a," RowBox[{\"plotpixels\", \"/\", \"800\"}]}]}]}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"Style\", \"[\", \n");
mfprintf(a," RowBox[{\"ylabel\", \",\", \n");
mfprintf(a," RowBox[{\"FontSize\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"labelsize\", \"*\", \n");
mfprintf(a," RowBox[{\"plotpixels\", \"/\", \"800\"}]}]}]}], \"]\"}], \",\", \n");
mfprintf(a," \"\\\"\\<\\>\\\"\"}], \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"InterpolationOrder\", \"\\[Rule]\", \"interpolationorder\"}], \",\", \n");
mfprintf(a," RowBox[{\"LabelStyle\", \"\\[Rule]\", \n"); /*********************************************/
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"FontFamily\", \"\\[Rule]\", \"\\\"\\\\\"\"}], \",\", \n");
mfprintf(a," RowBox[{\"FontSize\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"ticklabelsize\", \"*\", \n");
mfprintf(a," RowBox[{\"plotpixels\", \"/\", \"800\"}]}]}]}], \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"AspectRatio\", \"\\[Rule]\", \"aspectratio\"}], \",\", \n");
mfprintf(a," RowBox[{\"ImageSize\", \"\\[Rule]\", \"plotpixels\"}], \",\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"drawmesh\", \"\\[Equal]\", \"1\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Mesh\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"majorticksX\", \"-\", \"2\", \"+\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"majorticksX\", \"-\", \"1\"}], \")\"}], \"*\", \n");
mfprintf(a," \"minorticksX\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"majorticksY\", \"-\", \"2\", \"+\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"majorticksY\", \"-\", \"1\"}], \")\"}], \"*\", \n");
mfprintf(a," \"minorticksY\"}]}]}], \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"MeshFunctions\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"#1\", \"&\"}], \",\", \n");
mfprintf(a," RowBox[{\"#2\", \"&\"}]}], \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"MeshStyle\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Directive\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Thickness\", \"[\", \"meshthicknessX\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"Opacity\", \"[\", \"meshopacityX\", \"]\"}], \",\", \n");
mfprintf(a," \"meshcolorX\"}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"Directive\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Thickness\", \"[\", \"meshthicknessY\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"Opacity\", \"[\", \"meshopacityY\", \"]\"}], \",\", \n");
mfprintf(a," \"meshcolorY\"}], \"]\"}]}], \"}\"}]}]}], \"}\"}], \",\", \n");
mfprintf(a," RowBox[{\"Mesh\", \"\\[Rule]\", \"None\"}]}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"PerformanceGoal\", \"\\[Rule]\", \"\\\"\\\\\"\"}]}], \n");
mfprintf(a," \"}\"}]}], \"]\"}], \",\", \"\\[IndentingNewLine]\", \"prim\"}], \"]\"}], \n");
mfprintf(a," \",\", \"\\[IndentingNewLine]\", \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"plottype\", \"\\[Equal]\", \"3\"}], \",\", \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"ReliefPlot\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Table\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Sign\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"dat\", \"[\", \n");
mfprintf(a," RowBox[{\"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"i\", \"*\", \"plotresX\"}], \"+\", \"j\"}], \"]\"}], \"]\"}], \n");
mfprintf(a," \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"3\", \"]\"}], \"]\"}], \"]\"}], \"*\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"dat\", \"[\", \n");
mfprintf(a," RowBox[{\"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"i\", \"*\", \"plotresX\"}], \"+\", \"j\"}], \"]\"}], \"]\"}], \n");
mfprintf(a," \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"3\", \"]\"}], \"]\"}], \"]\"}], \"^\", \"exp\"}]}], \n");
mfprintf(a," \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"i\", \",\", \"1\", \",\", \n");
mfprintf(a," RowBox[{\"plotresY\", \"-\", \"1\"}]}], \"}\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"j\", \",\", \"1\", \",\", \n");
mfprintf(a," RowBox[{\"plotresX\", \"-\", \"1\"}]}], \"}\"}]}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"PlotRange\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"datminexp\", \",\", \"datmaxexp\"}], \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"ColorFunction\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"Function\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"{\", \"z\", \"}\"}], \",\", \n");
mfprintf(a," RowBox[{\"ColFunc\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"z\", \"+\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ValueQ\", \"[\", \"mincolorvalue\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"-\", \n");
mfprintf(a," RowBox[{\"Sign\", \"[\", \"mincolorvalue\", \"]\"}]}], \"*\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \"mincolorvalue\", \"]\"}], \"^\", \n");
mfprintf(a," \"exp\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"-\", \"datminexp\"}]}], \"]\"}]}], \")\"}], \"/\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ValueQ\", \"[\", \"maxcolorvalue\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Sign\", \"[\", \"maxcolorvalue\", \"]\"}], \"*\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \"maxcolorvalue\", \"]\"}], \"^\", \n");
mfprintf(a," \"exp\"}]}], \"-\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Sign\", \"[\", \"mincolorvalue\", \"]\"}], \"*\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \"mincolorvalue\", \"]\"}], \"^\", \n");
mfprintf(a," \"exp\"}]}]}], \",\", \n");
mfprintf(a," RowBox[{\"datmaxexp\", \"-\", \"datminexp\"}]}], \"]\"}], \"/\", \n");
mfprintf(a," \"colorscale\"}], \")\"}]}], \"]\"}]}], \"]\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"ColorFunctionScaling\", \"\\[Rule]\", \"False\"}], \",\", \n");
mfprintf(a," RowBox[{\"PlotRangePadding\", \"\\[Rule]\", \"framemargins\"}], \",\", \n");
mfprintf(a," RowBox[{\"FrameStyle\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"Directive\", \"[\", \n");
mfprintf(a," RowBox[{\"Thickness\", \"[\", \"framethickness\", \"]\"}], \"]\"}]}], \n");
mfprintf(a," \",\", \n");
mfprintf(a," RowBox[{\"FrameTicks\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"tfy\", \",\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ValueQ\", \"[\", \"ticksbothsidesY\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ValueQ\", \"[\", \"labelsbothsidesY\", \"]\"}], \",\", \n");
mfprintf(a," \"tfy\", \",\", \"tfynolabel\"}], \"]\"}], \",\", \"None\"}], \"]\"}]}],\n");
mfprintf(a," \"}\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"tfx\", \",\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ValueQ\", \"[\", \"ticksbothsidesX\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ValueQ\", \"[\", \"labelsbothsidesX\", \"]\"}], \",\", \n");
mfprintf(a," \"tfx\", \",\", \"tfxnolabel\"}], \"]\"}], \",\", \"None\"}], \"]\"}]}],\n");
mfprintf(a," \"}\"}]}], \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"FrameLabel\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Style\", \"[\", \n");
mfprintf(a," RowBox[{\"xlabel\", \",\", \n");
mfprintf(a," RowBox[{\"FontSize\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"labelsize\", \"*\", \n");
mfprintf(a," RowBox[{\"plotpixels\", \"/\", \"800\"}]}]}]}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"Style\", \"[\", \n");
mfprintf(a," RowBox[{\"ylabel\", \",\", \n");
mfprintf(a," RowBox[{\"FontSize\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"labelsize\", \"*\", \n");
mfprintf(a," RowBox[{\"plotpixels\", \"/\", \"800\"}]}]}]}], \"]\"}], \",\", \n");
mfprintf(a," \"\\\"\\<\\>\\\"\"}], \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"AspectRatio\", \"\\[Rule]\", \"aspectratio\"}], \",\", \n");
mfprintf(a," RowBox[{\"ImageSize\", \"\\[Rule]\", \"plotpixels\"}], \",\", \n");
mfprintf(a," RowBox[{\"DataRange\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"plotrangeX1\", \",\", \"plotrangeX2\"}], \"}\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"plotrangeY1\", \",\", \"plotrangeY2\"}], \"}\"}]}], \n");
mfprintf(a," \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"LabelStyle\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"FontFamily\", \"\\[Rule]\", \"\\\"\\\\\"\"}], \",\", \n");
mfprintf(a," RowBox[{\"FontSize\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"ticklabelsize\", \"*\", \n");
mfprintf(a," RowBox[{\"plotpixels\", \"/\", \"800\"}]}]}]}], \"}\"}]}]}], \n");
mfprintf(a," \"}\"}]}], \"]\"}], \",\", \"\\[IndentingNewLine]\", \n");
mfprintf(a," \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"plottype\", \"\\[Equal]\", \"4\"}], \",\", \n");
mfprintf(a," \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"ListPlot3D\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Table\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"dat\", \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"i\", \"]\"}], \"]\"}], \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"1\", \"]\"}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"dat\", \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"i\", \"]\"}], \"]\"}], \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"2\", \"]\"}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Sign\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"dat\", \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"i\", \"]\"}], \"]\"}], \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"3\", \"]\"}], \"]\"}], \"]\"}], \"*\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"dat\", \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"i\", \"]\"}], \"]\"}], \"[\", \n");
mfprintf(a," RowBox[{\"[\", \"3\", \"]\"}], \"]\"}], \"]\"}], \"^\", \"exp\"}]}]}], \n");
mfprintf(a," \"}\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"i\", \",\", \"1\", \",\", \n");
mfprintf(a," RowBox[{\"plotresX\", \"*\", \"plotresY\"}]}], \"}\"}]}], \"]\"}], \n");
mfprintf(a," \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"PlotRange\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"datminexp\", \",\", \"datmaxexp\"}], \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"ColorFunction\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"Function\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"x\", \",\", \"y\", \",\", \"z\"}], \"}\"}], \",\", \n");
mfprintf(a," RowBox[{\"ColFunc\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"z\", \"+\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ValueQ\", \"[\", \"mincolorvalue\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"-\", \n");
mfprintf(a," RowBox[{\"Sign\", \"[\", \"mincolorvalue\", \"]\"}]}], \"*\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \"mincolorvalue\", \"]\"}], \"^\", \n");
mfprintf(a," \"exp\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"-\", \"datminexp\"}]}], \"]\"}]}], \")\"}], \"/\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ValueQ\", \"[\", \"maxcolorvalue\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Sign\", \"[\", \"maxcolorvalue\", \"]\"}], \"*\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \"maxcolorvalue\", \"]\"}], \"^\", \n");
mfprintf(a," \"exp\"}]}], \"-\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Sign\", \"[\", \"mincolorvalue\", \"]\"}], \"*\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \"mincolorvalue\", \"]\"}], \"^\", \n");
mfprintf(a," \"exp\"}]}]}], \",\", \n");
mfprintf(a," RowBox[{\"datmaxexp\", \"-\", \"datminexp\"}]}], \"]\"}], \"/\", \n");
mfprintf(a," \"colorscale\"}], \")\"}]}], \"]\"}]}], \"]\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"ColorFunctionScaling\", \"\\[Rule]\", \"False\"}], \",\", \n");
mfprintf(a," RowBox[{\"PlotRangePadding\", \"\\[Rule]\", \"framemargins\"}], \n");
mfprintf(a," \",\", \n");
mfprintf(a," RowBox[{\"InterpolationOrder\", \"\\[Rule]\", \"2\"}], \",\", \n");
mfprintf(a," RowBox[{\"AspectRatio\", \"\\[Rule]\", \"aspectratio\"}], \",\", \n");
mfprintf(a," RowBox[{\"ImageSize\", \"\\[Rule]\", \"plotpixels\"}], \",\", \n");
mfprintf(a," RowBox[{\"Mesh\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"gridxcount\", \",\", \"gridycount\"}], \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"MeshStyle\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Directive\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Thickness\", \"[\", \"gridxthickness\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"Opacity\", \"[\", \"gridxopacity\", \"]\"}], \",\", \n");
mfprintf(a," \"gridxcolor\"}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"Directive\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Thickness\", \"[\", \"gridythickness\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"Opacity\", \"[\", \"gridyopacity\", \"]\"}], \",\", \n");
mfprintf(a," \"gridycolor\"}], \"]\"}]}], \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"Boxed\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ValueQ\", \"[\", \"boxed\", \"]\"}], \",\", \"True\", \",\", \n");
mfprintf(a," \"False\"}], \"]\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"BoxStyle\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"Directive\", \"[\", \n");
mfprintf(a," RowBox[{\"boxcolor\", \",\", \n");
mfprintf(a," RowBox[{\"Thickness\", \"[\", \"boxthickness\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"Opacity\", \"[\", \"boxopacity\", \"]\"}]}], \"]\"}]}], \n");
mfprintf(a," \",\", \n");
mfprintf(a," RowBox[{\"Ticks\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"tfx\", \",\", \"tfy\", \",\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ValueQ\", \"[\", \"labelsz\", \"]\"}], \",\", \"tfz\", \",\", \n");
mfprintf(a," \"tfznolabel\"}], \"]\"}]}], \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"TicksStyle\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"Directive\", \"[\", \n");
mfprintf(a," RowBox[{\"Thickness\", \"[\", \"axesthickness\", \"]\"}], \"]\"}]}],\n");
mfprintf(a," \",\", \n");
mfprintf(a," RowBox[{\"AxesStyle\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"Thickness\", \"[\", \"axesthickness\", \"]\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"AxesEdge\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"xaxisposition\", \",\", \"yaxisposition\", \",\", \n");
mfprintf(a," \"zaxisposition\"}], \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"AxesLabel\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Style\", \"[\", \n");
mfprintf(a," RowBox[{\"xlabel\", \",\", \n");
mfprintf(a," RowBox[{\"FontSize\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"labelsize\", \"*\", \n");
mfprintf(a," RowBox[{\"plotpixels\", \"/\", \"800\"}]}]}]}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"Style\", \"[\", \n");
mfprintf(a," RowBox[{\"ylabel\", \",\", \n");
mfprintf(a," RowBox[{\"FontSize\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"labelsize\", \"*\", \n");
mfprintf(a," RowBox[{\"plotpixels\", \"/\", \"800\"}]}]}]}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"Style\", \"[\", \n");
mfprintf(a," RowBox[{\"zlabel\", \",\", \n");
mfprintf(a," RowBox[{\"FontSize\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"labelsize\", \"*\", \n");
mfprintf(a," RowBox[{\"plotpixels\", \"/\", \"800\"}]}]}]}], \"]\"}]}], \n");
mfprintf(a," \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"LabelStyle\", \"\\[Rule]\", \n"); /*********************************************/
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"FontFamily\", \"\\[Rule]\", \"\\\"\\\\\"\"}], \",\", \n");
mfprintf(a," RowBox[{\"FontSize\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"ticklabelsize\", \"*\", \n");
mfprintf(a," RowBox[{\"plotpixels\", \"/\", \"800\"}]}]}]}], \"}\"}]}]}], \n");
mfprintf(a," \"}\"}]}], \"]\"}], \"\\[IndentingNewLine]\", \",\"}], \"]\"}]}], \n");
mfprintf(a," \"]\"}]}], \"]\"}]}], \"]\"}]}], \"\\[IndentingNewLine]\", \")\"}]}], \";\"}], \n");
mfprintf(a," \"\\[IndentingNewLine]\", \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\"Create\", \" \", \"Legend\"}], \" \", \"*)\"}]}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"plotlegend\", \":=\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"x\", \"=.\"}], \";\", \n");
mfprintf(a," RowBox[{\"y\", \"=.\"}], \";\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"plottype\", \">\", \"1\"}], \",\", \"\\[IndentingNewLine]\", \n");
mfprintf(a," \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"DensityPlot\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"explegend\", \"==\", \"1\"}], \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Sign\", \"[\", \"x\", \"]\"}], \"*\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \"x\", \"]\"}], \"^\", \"exp\"}]}], \",\", \"x\"}], \n");
mfprintf(a," \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"x\", \",\", \"datmin\", \",\", \"datmax\"}], \"}\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"y\", \",\", \"0\", \",\", \"1\"}], \"}\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"PlotRange\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"explegend\", \"==\", \"1\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"datminexp\", \",\", \"datmaxexp\"}], \"}\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"datmin\", \",\", \"datmax\"}], \"}\"}]}], \"]\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"ColorFunction\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"Function\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"{\", \"z\", \"}\"}], \",\", \n");
mfprintf(a," RowBox[{\"ColFunc\", \"[\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"explegend\", \"==\", \"1\"}], \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"z\", \" \", \"-\", \"datminexp\"}], \")\"}], \"/\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"datmaxexp\", \"-\", \"datminexp\"}], \")\"}]}], \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"z\", \"+\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ValueQ\", \"[\", \"mincolorvalue\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"-\", \"mincolorvalue\"}], \",\", \n");
mfprintf(a," RowBox[{\"-\", \"datmin\"}]}], \"]\"}]}], \")\"}], \"/\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ValueQ\", \"[\", \"maxcolorvalue\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"maxcolorvalue\", \"-\", \"mincolorvalue\"}], \",\", \n");
mfprintf(a," RowBox[{\"datmax\", \"-\", \"datmin\"}]}], \"]\"}]}]}], \"]\"}], \n");
mfprintf(a," \"]\"}]}], \"]\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"ColorFunctionScaling\", \"\\[Rule]\", \"False\"}], \",\", \n");
mfprintf(a," RowBox[{\"Axes\", \"\\[Rule]\", \"False\"}], \",\", \n");
mfprintf(a," RowBox[{\"Frame\", \"\\[Rule]\", \"True\"}], \",\", \n");
mfprintf(a," RowBox[{\"FrameStyle\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"Directive\", \"[\", \n");
mfprintf(a," RowBox[{\"Thickness\", \"[\", \"framethickness\", \"]\"}], \"]\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"FrameTicks\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"None\", \",\", \"None\"}], \"}\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"tfl\", \",\", \"None\"}], \"}\"}]}], \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"PlotRangePadding\", \"\\[Rule]\", \"None\"}], \",\", \n");
mfprintf(a," RowBox[{\"FrameLabel\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Style\", \"[\", \n");
mfprintf(a," RowBox[{\"zlabel\", \",\", \n");
mfprintf(a," RowBox[{\"FontSize\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"labelsize\", \"*\", \n");
mfprintf(a," RowBox[{\"plotpixels\", \"/\", \"800\"}]}]}]}], \"]\"}], \",\", \n");
mfprintf(a," \"\\\"\\<\\>\\\"\", \",\", \"\\\"\\<\\>\\\"\"}], \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"LabelStyle\", \"\\[Rule]\", \n"); /*********************************************/
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"FontFamily\", \"\\[Rule]\", \"\\\"\\\\\"\"}], \",\", \n");
mfprintf(a," RowBox[{\"FontSize\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"ticklabelsize\", \"*\", \n");
mfprintf(a," RowBox[{\"plotpixels\", \"/\", \"800\"}]}]}]}], \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"AspectRatio\", \"\\[Rule]\", \"0.04\"}], \",\", \n");
mfprintf(a," RowBox[{\"ImageSize\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"plotpixels\", \"*\", \n");
mfprintf(a," RowBox[{\"7\", \"/\", \"8\"}]}]}], \",\", \n");
mfprintf(a," RowBox[{\"PlotPoints\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"2000\", \",\", \"2\"}], \"}\"}]}]}], \"}\"}]}], \"]\"}], \",\", \n");
mfprintf(a," \"\\[IndentingNewLine]\", \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"ContourPlot\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"explegend\", \"==\", \"1\"}], \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Sign\", \"[\", \"x\", \"]\"}], \"*\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Abs\", \"[\", \"x\", \"]\"}], \"^\", \"exp\"}]}], \",\", \"x\"}], \n");
mfprintf(a," \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"x\", \",\", \"datmin\", \",\", \"datmax\"}], \"}\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"y\", \",\", \"0\", \",\", \"1\"}], \"}\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"PlotRange\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"explegend\", \"==\", \"1\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"datminexp\", \",\", \"datmaxexp\"}], \"}\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"datmin\", \",\", \"datmax\"}], \"}\"}]}], \"]\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"ColorFunction\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"Function\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"{\", \"z\", \"}\"}], \",\", \n");
mfprintf(a," RowBox[{\"ColFunc\", \"[\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"explegend\", \"==\", \"1\"}], \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"z\", \" \", \"-\", \"datminexp\"}], \")\"}], \"/\", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"datmaxexp\", \"-\", \"datminexp\"}], \")\"}]}], \",\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"z\", \"+\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ValueQ\", \"[\", \"mincolorvalue\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"-\", \"mincolorvalue\"}], \",\", \n");
mfprintf(a," RowBox[{\"-\", \"datmin\"}]}], \"]\"}]}], \")\"}], \"/\", \n");
mfprintf(a," RowBox[{\"If\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ValueQ\", \"[\", \"maxcolorvalue\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"maxcolorvalue\", \"-\", \"mincolorvalue\"}], \",\", \n");
mfprintf(a," RowBox[{\"datmax\", \"-\", \"datmin\"}]}], \"]\"}]}]}], \"]\"}], \n");
mfprintf(a," \"]\"}]}], \"]\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"ColorFunctionScaling\", \"\\[Rule]\", \"False\"}], \",\", \n");
mfprintf(a," RowBox[{\"Axes\", \"\\[Rule]\", \"False\"}], \",\", \n");
mfprintf(a," RowBox[{\"Frame\", \"\\[Rule]\", \"True\"}], \",\", \n");
mfprintf(a," RowBox[{\"FrameStyle\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"Directive\", \"[\", \n");
mfprintf(a," RowBox[{\"Thickness\", \"[\", \"framethickness\", \"]\"}], \"]\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"Contours\", \"\\[Rule]\", \"contours\"}], \",\", \n");
mfprintf(a," RowBox[{\"FrameTicks\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"None\", \",\", \"None\"}], \"}\"}], \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"tfl\", \",\", \"None\"}], \"}\"}]}], \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"PlotRangePadding\", \"\\[Rule]\", \"None\"}], \",\", \n");
mfprintf(a," RowBox[{\"ContourStyle\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"Directive\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Thickness\", \"[\", \"contourthickness\", \"]\"}], \",\", \n");
mfprintf(a," \"contourcolor\", \",\", \n");
mfprintf(a," RowBox[{\"Opacity\", \"[\", \"contouropacity\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"Dashing\", \"[\", \"contourdash\", \"]\"}]}], \"]\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"FrameLabel\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Style\", \"[\", \n");
mfprintf(a," RowBox[{\"zlabel\", \",\", \n");
mfprintf(a," RowBox[{\"FontSize\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"labelsize\", \"*\", \n");
mfprintf(a," RowBox[{\"plotpixels\", \"/\", \"800\"}]}]}]}], \"]\"}], \",\", \n");
mfprintf(a," \"\\\"\\<\\>\\\"\", \",\", \"\\\"\\<\\>\\\"\"}], \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"LabelStyle\", \"\\[Rule]\", \n"); /*********************************************/
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"FontFamily\", \"\\[Rule]\", \"\\\"\\\\\"\"}], \",\", \n");
mfprintf(a," RowBox[{\"FontSize\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"ticklabelsize\", \"*\", \n");
mfprintf(a," RowBox[{\"plotpixels\", \"/\", \"800\"}]}]}]}], \"}\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"AspectRatio\", \"\\[Rule]\", \"0.04\"}], \",\", \n");
mfprintf(a," RowBox[{\"ImageSize\", \"\\[Rule]\", \n");
mfprintf(a," RowBox[{\"plotpixels\", \"*\", \n");
mfprintf(a," RowBox[{\"7\", \"/\", \"8\"}]}]}]}], \"}\"}]}], \"]\"}]}], \"]\"}]}], \n");
mfprintf(a," \")\"}]}], \";\"}]}], \"Input\" ]\n");
mfprintf(a,"}, Closed]],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[CellGroupData[{\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[\"Plotting Parameters\", \"Section\",\n");
mfprintf(a," CellDingbat->DynamicModuleBox[{$CellContext`state$$ = False}, \n");
mfprintf(a," OpenerBox[\n");
mfprintf(a," Dynamic[$CellContext`state$$, (FrontEndExecute[{\n");
mfprintf(a," FrontEnd`SelectionMove[\n");
mfprintf(a," FrontEnd`ButtonNotebook[], All, ButtonCell],\n");
mfprintf(a," FrontEndToken[\"OpenCloseGroup\"]}]; $CellContext`state$$ = #)& ]], \n");
mfprintf(a," DynamicModuleValues :> {}]],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[CellGroupData[{\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[\"Misc. Properties\", \"Subsection\",\n");
mfprintf(a," CellDingbat->DynamicModuleBox[{$CellContext`state$$ = True}, \n");
mfprintf(a," OpenerBox[\n");
mfprintf(a," Dynamic[$CellContext`state$$, (FrontEndExecute[{\n");
mfprintf(a," FrontEnd`SelectionMove[\n");
mfprintf(a," FrontEnd`ButtonNotebook[], All, ButtonCell], \n");
mfprintf(a," FrontEndToken[\"OpenCloseGroup\"]}]; $CellContext`state$$ = #)& ]], \n");
mfprintf(a," DynamicModuleValues :> {}]],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Choose\", \" \", \"the\", \" \", \"plot\", \" \", \n");
mfprintf(a," RowBox[{\"type\", \".\", \" \", \"1\"}]}], \" \", \"=\", \" \", \n");
mfprintf(a," RowBox[{\"Contour\", \" \", \"Plot\"}]}], \",\", \" \", \n");
mfprintf(a," RowBox[{\"2\", \" \", \"=\", \" \", \n");
mfprintf(a," RowBox[{\"Density\", \" \", \"Plot\"}]}], \",\", \" \", \n");
mfprintf(a," RowBox[{\"3\", \" \", \"=\", \" \", \n");
mfprintf(a," RowBox[{\"Relief\", \" \", \"Plot\"}]}], \",\", \" \", \n");
mfprintf(a," RowBox[{\"4\", \" \", \"=\", \" \", \n");
mfprintf(a," RowBox[{\"3\", \"D\", \" \", \"Plot\"}]}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"plottype\", \"=\", \"%d\"}], \";\"}]}]], \"Input\"],\n",m_iPlotType);
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Choose\", \" \", \"the\", \" \", \"color\", \" \", \n");
mfprintf(a," RowBox[{\"scale\", \":\", \"1\"}]}], \"=\", \n");
mfprintf(a," RowBox[{\"Travis\", \" \", \"Scale\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"2\", \"=\", \n");
mfprintf(a," RowBox[{\"black\", \" \", \"and\", \" \", \"white\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"3\", \"=\", \n");
mfprintf(a," RowBox[{\"Temperature\", \" \", \"scale\"}]}], \",\", \n");
mfprintf(a," RowBox[{\"4\", \"=\", \n");
mfprintf(a," RowBox[{\"PlusMinus\", \" \", \"scale\"}]}]}], \" \", \"*)\"}], \n");
mfprintf(a," \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"coloring\", \"=\", \"%d\"}], \";\"}]}]], \"Input\"],\n",m_iColorScale);
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Choose\", \" \", \"the\", \" \", \"exponent\", \" \", \"your\", \" \", \"data\", \" \", \n");
mfprintf(a," \"will\", \" \", \"be\", \" \", \"processed\", \" \", \n");
mfprintf(a," RowBox[{\"with\", \".\", \" \", \"Try\"}], \" \", \"values\", \" \", \"between\", \" \", \n");
mfprintf(a," \"0.2\", \" \", \"and\", \" \", \"1.\"}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"exp\", \"=\", \"%.1f\"}], \";\"}]}]], \"Input\"],\n",m_fPlotExp);
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Also\", \" \", \"scale\", \" \", \"the\", \" \", \"legend\", \" \", \"with\", \" \", \"the\", \n");
mfprintf(a," \" \", \"exponent\"}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"explegend\", \"=\", \"%d\"}], \";\"}]}]], \"Input\"],\n",m_iExpLegend);
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Choose\", \" \", \"the\", \" \", \"smoothing\", \" \", \"grade\", \" \", \"for\", \" \", \n");
mfprintf(a," \"your\", \" \", \n");
mfprintf(a," RowBox[{\"data\", \".\", \" \", \"The\"}], \" \", \"higher\", \" \", \"it\", \" \", \"is\"}],\n");
mfprintf(a," \",\", \" \", \n");
mfprintf(a," RowBox[{\"the\", \" \", \"longer\", \" \", \"it\", \" \", \n");
mfprintf(a," RowBox[{\"takes\", \".\", \" \", \"0\"}], \" \", \"means\", \" \", \"no\", \" \", \n");
mfprintf(a," RowBox[{\"smoothing\", \".\"}]}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"smoothgrade\", \"=\", \"%d\"}], \";\"}]}]], \"Input\"],\n",m_iSmoothGrade);
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"The\", \" \", \"interpolation\", \" \", \"order\", \" \", \"mathematica\", \" \", \"uses\",\n");
mfprintf(a," \" \", \"between\", \" \", \"the\", \" \", \"data\", \" \", \n");
mfprintf(a," RowBox[{\"points\", \".\", \" \", \"0\"}], \" \", \"shows\", \" \", \"the\", \" \", \"data\", \n");
mfprintf(a," \" \", \"points\", \" \", \"like\", \" \", \"they\", \" \", \n");
mfprintf(a," RowBox[{\"are\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"interpolationorder\", \"=\", \"%d\"}], \";\"}]}]], \"Input\"],\n",m_iInterpolationOrder);
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\"Choose\", \" \", \"the\", \" \", \"color\", \" \", \n");
mfprintf(a," RowBox[{\"scaling\", \".\", \" \", \"1\"}], \" \", \"means\", \" \", \"that\", \" \", \"the\",\n");
mfprintf(a," \" \", \"highest\", \" \", \"peak\", \" \", \"only\", \" \", \"gets\", \" \", \"the\", \" \", \n");
mfprintf(a," \"highest\", \" \", \n");
mfprintf(a," RowBox[{\"color\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"colorscale\", \"=\", \"1.0\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"The\", \" \", \"width\", \" \", \"of\", \" \", \"the\", \" \", \"Plot\", \" \", \"in\", \" \", \n");
mfprintf(a," \"pixels\"}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"plotpixels\", \"=\", \"%d\"}], \";\"}]}]], \"Input\"],\n",m_iPlotPixel);
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\"The\", \" \", \"aspect\", \" \", \"ratio\", \" \", \"of\", \" \", \"the\", \" \", \n");
mfprintf(a," RowBox[{\"plot\", \".\", \" \", \"1\"}], \" \", \"means\", \" \", \n");
mfprintf(a," RowBox[{\"quadratic\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"aspectratio\", \"=\", \"%f\"}], \";\"}]}]], \"Input\"],\n",m_fAspectRatio);
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Controls\", \" \", \"if\", \" \", \"a\", \" \", \"mesh\", \" \", \"is\", \" \", \"drawn\", \n");
mfprintf(a," \" \", \"across\", \" \", \"the\", \" \", \n");
mfprintf(a," RowBox[{\"plot\", \".\", \" \", \"1\"}]}], \"=\", \"enable\"}], \",\", \" \", \n");
mfprintf(a," RowBox[{\"0\", \"=\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"disable\", \".\", \" \", \"For\"}], \" \", \"mesh\", \" \", \"appearance\", \n");
mfprintf(a," \" \", \"see\", \" \", \"\\\"\\\\\"\"}], \" \", \"\\[Rule]\", \" \", \n");
mfprintf(a," \"\\\"\\\\\"\"}]}]}], \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"drawmesh\", \"=\", \"1\"}], \";\"}]}]], \"Input\"]\n");
mfprintf(a,"}, Open ]],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[CellGroupData[{\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[\"Contour Properties\", \"Subsection\",\n");
mfprintf(a," CellDingbat->DynamicModuleBox[{$CellContext`state$$ = False}, \n");
mfprintf(a," OpenerBox[\n");
mfprintf(a," Dynamic[$CellContext`state$$, (FrontEndExecute[{\n");
mfprintf(a," FrontEnd`SelectionMove[\n");
mfprintf(a," FrontEnd`ButtonNotebook[], All, ButtonCell], \n");
mfprintf(a," FrontEndToken[\"OpenCloseGroup\"]}]; $CellContext`state$$ = #)& ]], \n");
mfprintf(a," DynamicModuleValues :> {}]],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Choose\", \" \", \"the\", \" \", \"number\", \" \", \"of\", \" \", \"contours\", \" \", \n");
mfprintf(a," \"that\", \" \", \"will\", \" \", \"be\", \" \", \"displayed\"}], \" \", \"*)\"}], \n");
mfprintf(a," \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"contours\", \"=\", \"%d\"}], \";\"}]}]], \"Input\"],\n",g_pDatabase->GetInt("/PLOT2D/DEFAULTS/CONTOUR_LINES"));
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Print\", \" \", \"the\", \" \", \"height\", \" \", \"value\", \" \", \"onto\", \" \", \n");
mfprintf(a," \"each\", \" \", \"contour\", \" \", \n");
mfprintf(a," RowBox[{\"line\", \"?\", \" \", \"If\"}], \" \", \"desired\"}], \",\", \" \", \n");
mfprintf(a," RowBox[{\"replace\", \" \", \"the\", \" \", \"dot\", \" \", \"by\", \" \", \n");
mfprintf(a," RowBox[{\"\\\"\\<1\\>\\\"\", \".\"}]}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"usecontourlabels\", \"=.\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\"If\", \" \", \"contour\", \" \", \"labels\", \" \", \"are\", \" \", \n");
mfprintf(a," RowBox[{\"used\", \":\", \" \", \n");
mfprintf(a," RowBox[{\"The\", \" \", \"font\", \" \", \"size\", \" \", \"of\", \" \", \"these\", \" \", \n");
mfprintf(a," RowBox[{\"labels\", \".\"}]}]}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"contourlabelsize\", \"=\", \"10\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"The\", \" \", \"thickness\", \" \", \"of\", \" \", \"the\", \" \", \"contour\", \" \", \n");
mfprintf(a," \"lines\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"relative\", \" \", \"to\", \" \", \"the\", \" \", \"overall\", \" \", \"plot\", \" \", \n");
mfprintf(a," \"width\"}], \")\"}], \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"contourthickness\", \"=\", \"0.001\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"The\", \" \", \"color\", \" \", \"of\", \" \", \"the\", \" \", \"contour\", \" \", \n");
mfprintf(a," RowBox[{\"lines\", \".\", \" \", \"Enter\"}], \" \", \"three\", \" \", \"values\", \" \", \n");
mfprintf(a," \"between\", \" \", \"0\", \" \", \"and\", \" \", \"1\", \" \", \"for\", \" \", \"red\"}], \",\",\n");
mfprintf(a," \" \", \n");
mfprintf(a," RowBox[{\"green\", \" \", \"and\", \" \", \"blue\", \" \", \"color\", \" \", \n");
mfprintf(a," RowBox[{\"component\", \".\"}]}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"contourcolor\", \"=\", \n");
mfprintf(a," RowBox[{\"RGBColor\", \"[\", \n");
mfprintf(a," RowBox[{\"0\", \",\", \"0\", \",\", \"0\"}], \"]\"}]}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"The\", \" \", \"opacity\", \" \", \"of\", \" \", \"the\", \" \", \"contour\", \" \", \n");
mfprintf(a," RowBox[{\"lines\", \".\", \" \", \"1\"}], \" \", \"means\", \" \", \"fully\", \" \", \n");
mfprintf(a," \"opaque\"}], \",\", \" \", \n");
mfprintf(a," RowBox[{\"0\", \" \", \"means\", \" \", \"totally\", \" \", \"transparent\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \"invisible\", \")\"}], \".\"}]}]}], \" \", \"*)\"}], \n");
mfprintf(a," \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"contouropacity\", \"=\", \"0.7\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\"The\", \" \", \"pattern\", \" \", \"of\", \" \", \"the\", \" \", \"contour\", \" \", \n");
mfprintf(a," RowBox[{\"lines\", \".\", \" \", \"Large\"}], \" \", \"values\", \" \", \"like\", \" \", \n");
mfprintf(a," \"1000\", \" \", \"mean\", \" \", \"no\", \" \", \n");
mfprintf(a," RowBox[{\"dashing\", \".\", \" \", \"e\", \".\", \"g\", \".\", \" \", \"0.01\"}], \" \", \n");
mfprintf(a," \"results\", \" \", \"in\", \" \", \"dashed\", \" \", \n");
mfprintf(a," RowBox[{\"lines\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"contourdash\", \"=\", \"1000\"}], \";\"}]}]], \"Input\"]\n");
mfprintf(a,"}, Closed]],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[CellGroupData[{\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[\"3D Plot Properties\", \"Subsection\",\n");
mfprintf(a," CellDingbat->DynamicModuleBox[{$CellContext`state$$ = False}, \n");
mfprintf(a," OpenerBox[\n");
mfprintf(a," Dynamic[$CellContext`state$$, (FrontEndExecute[{\n");
mfprintf(a," FrontEnd`SelectionMove[\n");
mfprintf(a," FrontEnd`ButtonNotebook[], All, ButtonCell], \n");
mfprintf(a," FrontEndToken[\"OpenCloseGroup\"]}]; $CellContext`state$$ = #)& ]], \n");
mfprintf(a," DynamicModuleValues :> {}]],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Draw\", \" \", \"Tick\", \" \", \"labels\", \" \", \"on\", \" \", \"the\", \" \", \"Z\", \" \", \n");
mfprintf(a," \"axis\"}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"labelsz\", \"=\", \".\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Draw\", \" \", \"a\", \" \", \"rectangular\", \" \", \"box\", \" \", \"around\", \" \", \n");
mfprintf(a," \"the\", \" \", \"3\", \"D\", \" \", \"plot\"}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"boxed\", \"=\", \".\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"The\", \" \", \"line\", \" \", \"width\", \" \", \"of\", \" \", \"this\", \" \", \"box\"}], \n");
mfprintf(a," \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"boxthickness\", \"=\", \"0.002\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\"The\", \" \", \"color\", \" \", \"of\", \" \", \"this\", \" \", \"box\"}], \" \", \n");
mfprintf(a," \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"boxcolor\", \"=\", \n");
mfprintf(a," RowBox[{\"RGBColor\", \"[\", \n");
mfprintf(a," RowBox[{\"0\", \",\", \"0\", \",\", \"0\"}], \"]\"}]}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\"The\", \" \", \"opacity\", \" \", \"of\", \" \", \"this\", \" \", \"box\"}], \" \", \n");
mfprintf(a," \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"boxopacity\", \"=\", \"1\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"May\", \" \", \"be\", \" \", \"either\", \" \", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"y\", \",\", \"z\"}], \"}\"}], \" \", \"with\", \" \", \"y\"}], \",\", \" \", \n");
mfprintf(a," RowBox[{\"z\", \" \", \"=\", \" \", \n");
mfprintf(a," RowBox[{\"1\", \" \", \"/\", \" \", \n");
mfprintf(a," RowBox[{\"-\", \"1\"}]}]}], \",\", \" \", \n");
mfprintf(a," RowBox[{\"or\", \" \", \"Automatic\"}], \",\", \" \", \n");
mfprintf(a," RowBox[{\"or\", \" \", \"None\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"xaxisposition\", \"=\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"-\", \"1\"}], \",\", \n");
mfprintf(a," RowBox[{\"-\", \"1\"}]}], \"}\"}]}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"May\", \" \", \"be\", \" \", \"either\", \" \", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"x\", \",\", \"z\"}], \"}\"}], \" \", \"with\", \" \", \"x\"}], \",\", \" \", \n");
mfprintf(a," RowBox[{\"z\", \" \", \"=\", \" \", \n");
mfprintf(a," RowBox[{\"1\", \" \", \"/\", \" \", \n");
mfprintf(a," RowBox[{\"-\", \"1\"}]}]}], \",\", \" \", \n");
mfprintf(a," RowBox[{\"or\", \" \", \"Automatic\"}], \",\", \" \", \n");
mfprintf(a," RowBox[{\"or\", \" \", \"None\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"yaxisposition\", \"=\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"-\", \"1\"}], \",\", \n");
mfprintf(a," RowBox[{\"-\", \"1\"}]}], \"}\"}]}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"May\", \" \", \"be\", \" \", \"either\", \" \", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"x\", \",\", \"y\"}], \"}\"}], \" \", \"with\", \" \", \"x\"}], \",\", \" \", \n");
mfprintf(a," RowBox[{\"y\", \" \", \"=\", \" \", \n");
mfprintf(a," RowBox[{\"1\", \" \", \"/\", \" \", \n");
mfprintf(a," RowBox[{\"-\", \"1\"}]}]}], \",\", \" \", \n");
mfprintf(a," RowBox[{\"or\", \" \", \"Automatic\"}], \",\", \" \", \n");
mfprintf(a," RowBox[{\"or\", \" \", \"None\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"zaxisposition\", \"=\", \"None\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"The\", \" \", \"thickness\", \" \", \"of\", \" \", \"the\", \" \", \"axes\", \" \", \"and\", \n");
mfprintf(a," \" \", \"tick\", \" \", \"marks\"}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"axesthickness\", \"=\", \"0.005\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"The\", \" \", \"label\", \" \", \"to\", \" \", \"plot\", \" \", \"on\", \" \", \"the\", \" \", \n");
mfprintf(a," \"Z\", \" \", \"axis\"}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
if (m_sLabelZ == NULL)
mfprintf(a," RowBox[{\"zlabel\", \"=\", \"\\\"\\\\\"\"}], \";\"}]}]], \"Input\"],\n");
else
mfprintf(a," RowBox[{\"zlabel\", \"=\", \"\\\"\\<%s\\>\\\"\"}], \";\"}]}]], \"Input\"],\n",m_sLabelZ);
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"How\", \" \", \"many\", \" \", \"grid\", \" \", \"lines\", \" \", \"to\", \" \", \"draw\", \" \",\n");
mfprintf(a," \"in\", \" \", \"X\", \" \", \"direction\"}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"gridxcount\", \"=\", \"25\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Color\", \" \", \"for\", \" \", \"the\", \" \", \"grid\", \" \", \"lines\", \" \", \"in\", \" \",\n");
mfprintf(a," \"X\", \" \", \"direction\"}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"gridxcolor\", \"=\", \n");
mfprintf(a," RowBox[{\"RGBColor\", \"[\", \n");
mfprintf(a," RowBox[{\"0\", \",\", \"0\", \",\", \"0\"}], \"]\"}]}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Thickness\", \" \", \"of\", \" \", \"the\", \" \", \"grid\", \" \", \"lines\", \" \", \"in\", \n");
mfprintf(a," \" \", \"X\", \" \", \"direction\"}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"gridxthickness\", \"=\", \"0.001\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Opacity\", \" \", \"of\", \" \", \"the\", \" \", \"grid\", \" \", \"lines\", \" \", \"in\", \n");
mfprintf(a," \" \", \"X\", \" \", \"direction\"}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"gridxopacity\", \"=\", \"1\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"How\", \" \", \"many\", \" \", \"grid\", \" \", \"lines\", \" \", \"to\", \" \", \"draw\", \" \",\n");
mfprintf(a," \"in\", \" \", \"Y\", \" \", \"direction\"}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"gridycount\", \"=\", \"25\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Color\", \" \", \"for\", \" \", \"the\", \" \", \"grid\", \" \", \"lines\", \" \", \"in\", \" \",\n");
mfprintf(a," \"Y\", \" \", \"direction\"}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"gridycolor\", \"=\", \n");
mfprintf(a," RowBox[{\"RGBColor\", \"[\", \n");
mfprintf(a," RowBox[{\"0\", \",\", \"0\", \",\", \"0\"}], \"]\"}]}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Thickness\", \" \", \"of\", \" \", \"the\", \" \", \"grid\", \" \", \"lines\", \" \", \"in\", \n");
mfprintf(a," \" \", \"Y\", \" \", \"direction\"}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"gridythickness\", \"=\", \"0.001\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Opacity\", \" \", \"of\", \" \", \"the\", \" \", \"grid\", \" \", \"lines\", \" \", \"in\", \n");
mfprintf(a," \" \", \"Y\", \" \", \"direction\"}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"gridyopacity\", \"=\", \"1\"}], \";\"}]}]], \"Input\"]\n");
mfprintf(a,"}, Closed]],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[CellGroupData[{\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[\"Plot Range\", \"Subsection\",\n");
mfprintf(a," CellDingbat->DynamicModuleBox[{$CellContext`state$$ = False}, \n");
mfprintf(a," OpenerBox[\n");
mfprintf(a," Dynamic[$CellContext`state$$, (FrontEndExecute[{\n");
mfprintf(a," FrontEnd`SelectionMove[\n");
mfprintf(a," FrontEnd`ButtonNotebook[], All, ButtonCell], \n");
mfprintf(a," FrontEndToken[\"OpenCloseGroup\"]}]; $CellContext`state$$ = #)& ]], \n");
mfprintf(a," DynamicModuleValues :> {}]],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\"(*\", \" \",\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Here\", \" \", \"you\", \" \", \"can\", \" \", \"\\\"\\\\\"\", \" \", \"into\", \" \", \n");
mfprintf(a," \"a\", \" \", \"specified\", \" \", \"area\", \" \", \"of\", \" \", \"your\", \" \", \n");
mfprintf(a," RowBox[{\"plot\", \".\", \" \", \"The\"}], \" \", \"range\", \" \", \"of\", \" \", \"your\", \n");
mfprintf(a," \" \", \"data\", \" \", \"was\", \" \", \"originally\", \" \", \"X1\"}], \"=\", \"%f\"}], \n",m_fMinVal[0]);
mfprintf(a," \",\", \" \", \n");
mfprintf(a," RowBox[{\"Y1\", \"=\", \"%f\"}], \",\", \" \", \n",m_fMinVal[1]);
mfprintf(a," RowBox[{\"X2\", \"=\", \"%f\"}], \",\", \" \", \n",m_fMaxVal[0]);
mfprintf(a," RowBox[{\"Y2\", \"=\", \"%f.\"}]}], \" \", \"*)\"}]], \"Input\"],\n",m_fMaxVal[1]);
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"plotrangeX1\", \"=\", \"%f\"}], \";\"}]], \"Input\"],\n",m_fMinVal[0]);
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"plotrangeY1\", \"=\", \"%f\"}], \";\"}]], \"Input\"],\n",m_fMinVal[1]);
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"plotrangeX2\", \"=\", \"%f\"}], \";\"}]], \"Input\"],\n",m_fMaxVal[0]);
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"plotrangeY2\", \"=\", \"%f\"}], \";\"}]], \"Input\"]\n",m_fMaxVal[1]);
mfprintf(a,"}, Closed]],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[CellGroupData[{\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[\"Manual Color/Contour Scale\", \"Subsection\",\n");
mfprintf(a," CellDingbat->DynamicModuleBox[{$CellContext`state$$ = False}, \n");
mfprintf(a," OpenerBox[\n");
mfprintf(a," Dynamic[$CellContext`state$$, (FrontEndExecute[{\n");
mfprintf(a," FrontEnd`SelectionMove[\n");
mfprintf(a," FrontEnd`ButtonNotebook[], All, ButtonCell], \n");
mfprintf(a," FrontEndToken[\"OpenCloseGroup\"]}]; $CellContext`state$$ = #)& ]], \n");
mfprintf(a," DynamicModuleValues :> {}]],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Enter\", \" \", \"a\", \" \", \"value\", \" \", \"here\", \" \", \"ONLY\", \" \", \"if\", \n");
mfprintf(a," \" \", \"you\", \" \", \"want\", \" \", \"to\", \" \", \"create\", \" \", \"different\", \n");
mfprintf(a," \" \", \"plots\", \" \", \"with\", \" \", \"the\", \" \", \"same\", \" \", \"color\", \" \", \n");
mfprintf(a," RowBox[{\"scale\", \".\", \"\\[IndentingNewLine]\", \"Then\"}], \" \", \"no\", \" \", \n");
mfprintf(a," \"rescaling\", \" \", \"for\", \" \", \"smoothened\", \" \", \"data\", \" \", \"will\", \n");
mfprintf(a," \" \", \n");
mfprintf(a," RowBox[{\"occur\", \".\", \" \", \"Data\"}], \" \", \"for\", \" \", \"this\", \" \", \n");
mfprintf(a," RowBox[{\"plot\", \":\", \" \", \"maxcolorvalue\"}]}], \" \", \"=\", \" \", \n");
mfprintf(a," \"%f\"}], \";\", \" \", \n",m_fMaxEntry);
mfprintf(a," RowBox[{\"mincolorvalue\", \" \", \"=\", \" \", \n");
mfprintf(a," RowBox[{\"%c\", \"%f\"}]}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n",(m_fMinEntry<0)?'-':'+',m_fMinEntry);
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
if (manrange)
mfprintf(a," RowBox[{\"mincolorvalue\", \"=\", \"%f\"}], \";\"}], \"\\[IndentingNewLine]\", \n",0.0);
else
mfprintf(a," RowBox[{\"mincolorvalue\", \"=.\"}], \";\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
if (manrange)
mfprintf(a," RowBox[{\"maxcolorvalue\", \"=\", \"%f\"}], \";\"}]}]}]], \"Input\"],\n",m_fMaxEntry);
else
mfprintf(a," RowBox[{\"maxcolorvalue\", \"=.\"}], \";\"}]}]}]], \"Input\"]\n");
mfprintf(a,"\n");
mfprintf(a,"}, Closed]],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[CellGroupData[{\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[\"Frame Thickness / Font Sizes\", \"Subsection\",\n");
mfprintf(a," CellDingbat->DynamicModuleBox[{$CellContext`state$$ = False}, \n");
mfprintf(a," OpenerBox[\n");
mfprintf(a," Dynamic[$CellContext`state$$, (FrontEndExecute[{\n");
mfprintf(a," FrontEnd`SelectionMove[\n");
mfprintf(a," FrontEnd`ButtonNotebook[], All, ButtonCell], \n");
mfprintf(a," FrontEndToken[\"OpenCloseGroup\"]}]; $CellContext`state$$ = #)& ]], \n");
mfprintf(a," DynamicModuleValues :> {}]],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Choose\", \" \", \"the\", \" \", \"font\", \" \", \"size\", \" \", \"for\", \" \", \"the\", \n");
mfprintf(a," \" \", \"tick\", \" \", \"labels\"}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ticklabelsize\", \"=\", \"28\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Choose\", \" \", \"the\", \" \", \"font\", \" \", \"size\", \" \", \"for\", \" \", \"the\", \n");
mfprintf(a," \" \", \"axis\", \" \", \"labels\"}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"labelsize\", \"=\", \"32\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Choose\", \" \", \"the\", \" \", \"thickness\", \" \", \"of\", \" \", \"the\", \" \", \n");
mfprintf(a," \"frame\", \" \", \"and\", \" \", \"the\", \" \", \"axis\", \" \", \"ticks\"}], \" \", \"*)\"}],\n");
mfprintf(a," \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"framethickness\", \"=\", \"0.005\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Define\", \" \", \"if\", \" \", \"space\", \" \", \"should\", \" \", \"be\", \" \", \"left\", \n");
mfprintf(a," \" \", \"between\", \" \", \"the\", \" \", \"plot\", \" \", \"and\", \" \", \"the\", \" \", \n");
mfprintf(a," RowBox[{\"axes\", \".\", \" \", \"Set\"}], \" \", \"this\", \" \", \"to\", \" \", \n");
mfprintf(a," \"\\\"\\\\\"\", \" \", \"or\", \" \", \"to\", \" \", \n");
mfprintf(a," RowBox[{\"\\\"\\<0\\>\\\"\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"framemargins\", \"=\", \"0\"}], \";\"}]}]], \"Input\"]\n");
mfprintf(a,"}, Closed]]\n");
mfprintf(a,"}, Closed]],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[CellGroupData[{\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[\"Axis Properties\", \"Section\",\n");
mfprintf(a," CellDingbat->DynamicModuleBox[{$CellContext`state$$ = False}, \n");
mfprintf(a," OpenerBox[\n");
mfprintf(a," Dynamic[$CellContext`state$$, (FrontEndExecute[{\n");
mfprintf(a," FrontEnd`SelectionMove[\n");
mfprintf(a," FrontEnd`ButtonNotebook[], All, ButtonCell], \n");
mfprintf(a," FrontEndToken[\"OpenCloseGroup\"]}]; $CellContext`state$$ = #)& ]], \n");
mfprintf(a," DynamicModuleValues :> {}]],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[CellGroupData[{\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[\"General Properties\", \"Subsection\",\n");
mfprintf(a," CellDingbat->DynamicModuleBox[{$CellContext`state$$ = False}, \n");
mfprintf(a," OpenerBox[\n");
mfprintf(a," Dynamic[$CellContext`state$$, (FrontEndExecute[{\n");
mfprintf(a," FrontEnd`SelectionMove[\n");
mfprintf(a," FrontEnd`ButtonNotebook[], All, ButtonCell], \n");
mfprintf(a," FrontEndToken[\"OpenCloseGroup\"]}]; $CellContext`state$$ = #)& ]], \n");
mfprintf(a," DynamicModuleValues :> {}]],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"The\", \" \", \"length\", \" \", \"of\", \" \", \"the\", \" \", \"major\", \" \", \"ticks\", \n");
mfprintf(a," \" \", \"on\", \" \", \"the\", \" \", \n");
mfprintf(a," RowBox[{\"axes\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"majorticklength\", \"=\", \"0.03\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"The\", \" \", \"length\", \" \", \"of\", \" \", \"the\", \" \", \"minor\", \" \", \"ticks\", \n");
mfprintf(a," \" \", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"the\", \" \", \"ones\", \" \", \"without\", \" \", \"tick\", \" \", \"labels\"}],\n");
mfprintf(a," \")\"}], \" \", \"on\", \" \", \"the\", \" \", \n");
mfprintf(a," RowBox[{\"axes\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"minorticklength\", \"=\", \"0.015\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Controls\", \" \", \"if\", \" \", \"the\", \" \", \"major\", \" \", \"ticks\", \" \", \n");
mfprintf(a," \"point\", \" \", \"to\", \" \", \"the\", \" \", \"inside\", \" \", \"or\", \" \", \n");
mfprintf(a," RowBox[{\"outside\", \".\", \" \", \"0\"}], \" \", \"is\", \" \", \"inside\"}], \",\", \" \", \n");
mfprintf(a," RowBox[{\"0.5\", \" \", \"is\", \" \", \"symmetrical\"}], \",\", \" \", \n");
mfprintf(a," RowBox[{\"1\", \" \", \"is\", \" \", \n");
mfprintf(a," RowBox[{\"outside\", \".\"}]}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"majortickshift\", \"=\", \"0.5\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Controls\", \" \", \"if\", \" \", \"the\", \" \", \"minor\", \" \", \"ticks\", \" \", \n");
mfprintf(a," \"point\", \" \", \"to\", \" \", \"the\", \" \", \"inside\", \" \", \"or\", \" \", \n");
mfprintf(a," RowBox[{\"outside\", \".\", \" \", \"0\"}], \" \", \"is\", \" \", \"inside\"}], \",\", \" \", \n");
mfprintf(a," RowBox[{\"0.5\", \" \", \"is\", \" \", \"symmetrical\"}], \",\", \" \", \n");
mfprintf(a," RowBox[{\"1\", \" \", \"is\", \" \", \n");
mfprintf(a," RowBox[{\"outside\", \".\"}]}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"minortickshift\", \"=\", \"0.5\"}], \";\"}]}]], \"Input\"]\n");
mfprintf(a,"}, Closed]],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[CellGroupData[{\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[\"Mesh Properties\", \"Subsection\",\n");
mfprintf(a," CellDingbat->DynamicModuleBox[{$CellContext`state$$ = False}, \n");
mfprintf(a," OpenerBox[\n");
mfprintf(a," Dynamic[$CellContext`state$$, (FrontEndExecute[{\n");
mfprintf(a," FrontEnd`SelectionMove[\n");
mfprintf(a," FrontEnd`ButtonNotebook[], All, ButtonCell], \n");
mfprintf(a," FrontEndToken[\"OpenCloseGroup\"]}]; $CellContext`state$$ = #)& ]],\n");
mfprintf(a," DynamicModuleValues :> {}]],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"The\", \" \", \"thickness\", \" \", \"of\", \" \", \"the\", \" \", \"mesh\", \" \", \n");
mfprintf(a," \"perpendicular\", \" \", \"to\", \" \", \"the\", \" \", \"X\", \" \", \"axis\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"relative\", \" \", \"to\", \" \", \"the\", \" \", \"overall\", \" \", \"plot\", \" \", \n");
mfprintf(a," \"width\"}], \")\"}], \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"meshthicknessX\", \"=\", \"0.002\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \",\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"The\", \" \", \"color\", \" \", \"of\", \" \", \"the\", \" \", \"mesh\", \" \", \n");
mfprintf(a," \"perpendicular\", \" \", \"to\", \" \", \"the\", \" \", \"X\", \" \", \n");
mfprintf(a," RowBox[{\"axis\", \".\", \" \", \"Enter\"}], \" \", \"three\", \" \", \"values\", \" \", \n");
mfprintf(a," \"between\", \" \", \"0\", \" \", \"and\", \" \", \"1\", \" \", \"for\", \" \", \"red\"}], \",\",\n");
mfprintf(a," \" \", \n");
mfprintf(a," RowBox[{\"green\", \" \", \"and\", \" \", \"blue\", \" \", \"color\", \" \", \n");
mfprintf(a," RowBox[{\"component\", \".\"}]}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"meshcolorX\", \"=\", \n");
mfprintf(a," RowBox[{\"RGBColor\", \"[\", \n");
mfprintf(a," RowBox[{\"0\", \",\", \"0\", \",\", \"0\"}], \"]\"}]}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"The\", \" \", \"opacity\", \" \", \"of\", \" \", \"the\", \" \", \"mesh\", \" \", \n");
mfprintf(a," \"perpendicular\", \" \", \"to\", \" \", \"the\", \" \", \"X\", \" \", \n");
mfprintf(a," RowBox[{\"axis\", \".\", \" \", \"1\"}], \" \", \"means\", \" \", \"fully\", \" \", \n");
mfprintf(a," \"opaque\"}], \",\", \" \", \n");
mfprintf(a," RowBox[{\"0\", \" \", \"means\", \" \", \"totally\", \" \", \"transparent\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \"invisible\", \")\"}], \".\"}]}]}], \" \", \"*)\"}], \n");
mfprintf(a," \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"meshopacityX\", \"=\", \"0.5\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"The\", \" \", \"thickness\", \" \", \"of\", \" \", \"the\", \" \", \"mesh\", \" \", \n");
mfprintf(a," \"perpendicular\", \" \", \"to\", \" \", \"the\", \" \", \"Y\", \" \", \"axis\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"relative\", \" \", \"to\", \" \", \"the\", \" \", \"overall\", \" \", \"plot\", \" \", \n");
mfprintf(a," \"width\"}], \")\"}], \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"meshthicknessY\", \"=\", \"0.002\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"The\", \" \", \"color\", \" \", \"of\", \" \", \"the\", \" \", \"mesh\", \" \", \n");
mfprintf(a," \"perpendicular\", \" \", \"to\", \" \", \"the\", \" \", \"Y\", \" \", \n");
mfprintf(a," RowBox[{\"axis\", \".\", \" \", \"Enter\"}], \" \", \"three\", \" \", \"values\", \" \", \n");
mfprintf(a," \"between\", \" \", \"0\", \" \", \"and\", \" \", \"1\", \" \", \"for\", \" \", \"red\"}], \",\",\n");
mfprintf(a," \" \", \n");
mfprintf(a," RowBox[{\"green\", \" \", \"and\", \" \", \"blue\", \" \", \"color\", \" \", \n");
mfprintf(a," RowBox[{\"component\", \".\"}]}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"meshcolorY\", \"=\", \n");
mfprintf(a," RowBox[{\"RGBColor\", \"[\", \n");
mfprintf(a," RowBox[{\"0\", \",\", \"0\", \",\", \"0\"}], \"]\"}]}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"The\", \" \", \"opacity\", \" \", \"of\", \" \", \"the\", \" \", \"mesh\", \" \", \n");
mfprintf(a," \"perpendicular\", \" \", \"to\", \" \", \"the\", \" \", \"Y\", \" \", \n");
mfprintf(a," RowBox[{\"axis\", \".\", \" \", \"1\"}], \" \", \"means\", \" \", \"fully\", \" \", \n");
mfprintf(a," \"opaque\"}], \",\", \" \", \n");
mfprintf(a," RowBox[{\"0\", \" \", \"means\", \" \", \"totally\", \" \", \"transparent\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \"invisible\", \")\"}], \".\"}]}]}], \" \", \"*)\"}], \n");
mfprintf(a," \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"meshopacityY\", \"=\", \"0.5\"}], \";\"}]}]], \"Input\"]\n");
mfprintf(a,"}, Closed ]],\n");
mfprintf(a,"Cell[CellGroupData[{\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[\"X Axis\", \"Subsection\",\n");
mfprintf(a," CellDingbat->DynamicModuleBox[{$CellContext`state$$ = False}, \n");
mfprintf(a," OpenerBox[\n");
mfprintf(a," Dynamic[$CellContext`state$$, (FrontEndExecute[{\n");
mfprintf(a," FrontEnd`SelectionMove[\n");
mfprintf(a," FrontEnd`ButtonNotebook[], All, ButtonCell], \n");
mfprintf(a," FrontEndToken[\"OpenCloseGroup\"]}]; $CellContext`state$$ = #)& ]], \n");
mfprintf(a," DynamicModuleValues :> {}]],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"The\", \" \", \"label\", \" \", \"to\", \" \", \"appear\", \" \", \"on\", \" \", \"the\", \" \", \n");
mfprintf(a," \"x\", \" \", \"axis\"}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"xlabel\", \"=\", \"\\\"\\<%s\\>\\\"\"}], \n",m_sLabelX);
mfprintf(a," \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"The\", \" \", \"lowest\", \" \", \"tick\", \" \", \"value\", \" \", \"for\", \" \", \"the\", \n");
mfprintf(a," \" \", \"x\", \" \", \n");
mfprintf(a," RowBox[{\"axis\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"tickminX\", \":=\", \n");
mfprintf(a," RowBox[{\"maxsig\", \"[\", \n");
mfprintf(a," RowBox[{\"plotrangeX1\", \",\", \"2\"}], \"]\"}]}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"The\", \" \", \"highest\", \" \", \"tick\", \" \", \"value\", \" \", \"for\", \" \", \"the\", \n");
mfprintf(a," \" \", \"x\", \" \", \n");
mfprintf(a," RowBox[{\"axis\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"tickmaxX\", \":=\", \n");
mfprintf(a," RowBox[{\"minsig\", \"[\", \n");
mfprintf(a," RowBox[{\"plotrangeX2\", \",\", \"2\"}], \"]\"}]}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Print\", \" \", \"this\", \" \", \"number\", \" \", \"of\", \" \", \"digits\", \" \", \n");
mfprintf(a," \"after\", \" \", \"the\", \" \", \"decimal\", \" \", \"point\", \" \", \"of\", \" \", \"the\", \n");
mfprintf(a," \" \", \"tick\", \" \", \n");
mfprintf(a," RowBox[{\"labels\", \".\", \" \", \"0\"}], \" \", \"means\", \" \", \"no\", \" \", \n");
mfprintf(a," \"decimal\", \" \", \n");
mfprintf(a," RowBox[{\"point\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"tickprecX\", \":=\", \n");
mfprintf(a," RowBox[{\"prec\", \"[\", \"plotrangeX2\", \"]\"}]}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Use\", \" \", \"this\", \" \", \"count\", \" \", \"of\", \" \", \"major\", \" \", \"ticks\", \n");
mfprintf(a," \" \", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"with\", \" \", \"tick\", \" \", \"label\"}], \")\"}], \" \", \"on\", \" \", \n");
mfprintf(a," \"the\", \" \", \"x\", \" \", \n");
mfprintf(a," RowBox[{\"axis\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"majorticksX\", \"=\", \"%d\"}], \";\"}]}]], \"Input\"],\n",majorx);
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\"How\", \" \", \"many\", \" \", \"minor\", \" \", \"ticks\", \" \", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"without\", \" \", \"tick\", \" \", \"label\"}], \")\"}], \" \", \"to\", \" \", \n");
mfprintf(a," \"show\", \" \", \"PER\", \" \", \"MAJOR\", \" \", \n");
mfprintf(a," RowBox[{\"TICK\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"minorticksX\", \"=\", \"%d\"}], \";\"}]}]], \"Input\"],\n",minorx);
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"A\", \" \", \"character\", \" \", \"string\", \" \", \"to\", \" \", \"stand\", \" \", \n");
mfprintf(a," \"before\", \" \", \"each\", \" \", \"tick\", \" \", \n");
mfprintf(a," RowBox[{\"label\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ticklabelprefixX\", \"=\", \"\\\"\\<\\>\\\"\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"A\", \" \", \"character\", \" \", \"string\", \" \", \"to\", \" \", \"stand\", \" \", \n");
mfprintf(a," \"after\", \" \", \"each\", \" \", \"tick\", \" \", \n");
mfprintf(a," RowBox[{\"label\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ticklabelsuffixX\", \"=\", \"\\\"\\<\\>\\\"\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Show\", \" \", \"tick\", \" \", \"marks\", \" \", \"on\", \" \", \"both\", \" \", \"the\", \" \",\n");
mfprintf(a," \"top\", \" \", \"X\", \" \", \"axis\", \" \", \"and\", \" \", \"the\", \" \", \"bottom\", \" \",\n");
mfprintf(a," \"X\", \" \", \n");
mfprintf(a," RowBox[{\"axis\", \"?\", \" \", \"Set\"}], \" \", \"to\", \" \", \"\\\"\\<1\\>\\\"\", \" \", \"if\",\n");
mfprintf(a," \" \", \"desired\", \" \", \"or\", \" \", \"to\", \" \", \"\\\"\\<.\\>\\\"\", \" \", \"if\", \" \", \n");
mfprintf(a," RowBox[{\"not\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ticksbothsidesX\", \"=\", \"1\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Show\", \" \", \"tick\", \" \", \"labels\", \" \", \"on\", \" \", \"both\", \" \", \"the\", \n");
mfprintf(a," \" \", \"top\", \" \", \"X\", \" \", \"axis\", \" \", \"and\", \" \", \"the\", \" \", \"bottom\", \n");
mfprintf(a," \" \", \"X\", \" \", \n");
mfprintf(a," RowBox[{\"axis\", \"?\", \" \", \"Set\"}], \" \", \"to\", \" \", \"\\\"\\<1\\>\\\"\", \" \", \"if\",\n");
mfprintf(a," \" \", \"desired\", \" \", \"or\", \" \", \"to\", \" \", \"\\\"\\<.\\>\\\"\", \" \", \"if\", \" \", \n");
mfprintf(a," RowBox[{\"not\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"labelsbothsidesX\", \"=.\"}], \";\"}]}]], \"Input\"]\n");
mfprintf(a,"}, Closed]],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[CellGroupData[{\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[\"Y Axis\", \"Subsection\",\n");
mfprintf(a," CellDingbat->DynamicModuleBox[{$CellContext`state$$ = False}, \n");
mfprintf(a," OpenerBox[\n");
mfprintf(a," Dynamic[$CellContext`state$$, (FrontEndExecute[{\n");
mfprintf(a," FrontEnd`SelectionMove[\n");
mfprintf(a," FrontEnd`ButtonNotebook[], All, ButtonCell], \n");
mfprintf(a," FrontEndToken[\"OpenCloseGroup\"]}]; $CellContext`state$$ = #)& ]], \n");
mfprintf(a," DynamicModuleValues :> {}]],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"The\", \" \", \"label\", \" \", \"to\", \" \", \"appear\", \" \", \"on\", \" \", \"the\", \" \", \n");
mfprintf(a," \"Y\", \" \", \"axis\"}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ylabel\", \"=\", \"\\\"\\<%s\\>\\\"\"}], \n",m_sLabelY);
mfprintf(a," \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"The\", \" \", \"lowest\", \" \", \"tick\", \" \", \"value\", \" \", \"for\", \" \", \"the\", \n");
mfprintf(a," \" \", \"Y\", \" \", \n");
mfprintf(a," RowBox[{\"axis\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"tickminY\", \":=\", \n");
mfprintf(a," RowBox[{\"maxsig\", \"[\", \n");
mfprintf(a," RowBox[{\"plotrangeY1\", \",\", \"2\"}], \"]\"}]}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"The\", \" \", \"highest\", \" \", \"tick\", \" \", \"value\", \" \", \"for\", \" \", \"the\", \n");
mfprintf(a," \" \", \"Y\", \" \", \n");
mfprintf(a," RowBox[{\"axis\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"tickmaxY\", \":=\", \n");
mfprintf(a," RowBox[{\"minsig\", \"[\", \n");
mfprintf(a," RowBox[{\"plotrangeY2\", \",\", \"2\"}], \"]\"}]}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Print\", \" \", \"this\", \" \", \"number\", \" \", \"of\", \" \", \"digits\", \" \", \n");
mfprintf(a," \"after\", \" \", \"the\", \" \", \"decimal\", \" \", \"point\", \" \", \"of\", \" \", \"the\", \n");
mfprintf(a," \" \", \"tick\", \" \", \n");
mfprintf(a," RowBox[{\"labels\", \".\", \" \", \"0\"}], \" \", \"means\", \" \", \"no\", \" \", \n");
mfprintf(a," \"decimal\", \" \", \n");
mfprintf(a," RowBox[{\"point\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"tickprecY\", \":=\", \n");
mfprintf(a," RowBox[{\"prec\", \"[\", \"plotrangeY2\", \"]\"}]}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Use\", \" \", \"this\", \" \", \"count\", \" \", \"of\", \" \", \"major\", \" \", \"ticks\", \n");
mfprintf(a," \" \", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"with\", \" \", \"tick\", \" \", \"label\"}], \")\"}], \" \", \"on\", \" \", \n");
mfprintf(a," \"the\", \" \", \"Y\", \" \", \n");
mfprintf(a," RowBox[{\"axis\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"majorticksY\", \"=\", \"%d\"}], \";\"}]}]], \"Input\"],\n",majory);
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\"How\", \" \", \"many\", \" \", \"minor\", \" \", \"ticks\", \" \", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"without\", \" \", \"tick\", \" \", \"label\"}], \")\"}], \" \", \"to\", \" \", \n");
mfprintf(a," \"show\", \" \", \"PER\", \" \", \"MAJOR\", \" \", \n");
mfprintf(a," RowBox[{\"TICK\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"minorticksY\", \"=\", \"%d\"}], \";\"}]}]], \"Input\"],\n",minory);
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"A\", \" \", \"character\", \" \", \"string\", \" \", \"to\", \" \", \"stand\", \" \", \n");
mfprintf(a," \"before\", \" \", \"each\", \" \", \"tick\", \" \", \n");
mfprintf(a," RowBox[{\"label\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ticklabelprefixY\", \"=\", \"\\\"\\<\\>\\\"\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"A\", \" \", \"character\", \" \", \"string\", \" \", \"to\", \" \", \"stand\", \" \", \n");
mfprintf(a," \"after\", \" \", \"each\", \" \", \"tick\", \" \", \n");
mfprintf(a," RowBox[{\"label\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ticklabelsuffixY\", \"=\", \"\\\"\\<\\>\\\"\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Show\", \" \", \"tick\", \" \", \"marks\", \" \", \"on\", \" \", \"both\", \" \", \"the\", \" \",\n");
mfprintf(a," \"left\", \" \", \"Y\", \" \", \"axis\", \" \", \"and\", \" \", \"the\", \" \", \"right\", \" \",\n");
mfprintf(a," \"Y\", \" \", \n");
mfprintf(a," RowBox[{\"axis\", \"?\", \" \", \"Set\"}], \" \", \"to\", \" \", \"\\\"\\<1\\>\\\"\", \" \", \"if\",\n");
mfprintf(a," \" \", \"desired\", \" \", \"or\", \" \", \"to\", \" \", \"\\\"\\<.\\>\\\"\", \" \", \"if\", \" \", \n");
mfprintf(a," RowBox[{\"not\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ticksbothsidesY\", \"=\", \"1\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Show\", \" \", \"tick\", \" \", \"labels\", \" \", \"on\", \" \", \"both\", \" \", \"the\", \n");
mfprintf(a," \" \", \"left\", \" \", \"Y\", \" \", \"axis\", \" \", \"and\", \" \", \"the\", \" \", \"right\", \n");
mfprintf(a," \" \", \"Y\", \" \", \n");
mfprintf(a," RowBox[{\"axis\", \"?\", \" \", \"Set\"}], \" \", \"to\", \" \", \"\\\"\\<1\\>\\\"\", \" \", \"if\",\n");
mfprintf(a," \" \", \"desired\", \" \", \"or\", \" \", \"to\", \" \", \"\\\"\\<.\\>\\\"\", \" \", \"if\", \" \", \n");
mfprintf(a," RowBox[{\"not\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"labelsbothsidesY\", \"=.\"}], \";\"}]}]], \"Input\"]\n");
mfprintf(a,"}, Closed]],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[CellGroupData[{\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[\"Z Axis\", \"Subsection\",\n");
mfprintf(a," CellDingbat->DynamicModuleBox[{$CellContext`state$$ = False},\n");
mfprintf(a," OpenerBox[\n");
mfprintf(a," Dynamic[$CellContext`state$$, (FrontEndExecute[{\n");
mfprintf(a," FrontEnd`SelectionMove[\n");
mfprintf(a," FrontEnd`ButtonNotebook[], All, ButtonCell], \n");
mfprintf(a," FrontEndToken[\"OpenCloseGroup\"]}]; $CellContext`state$$ = #)& ]], \n");
mfprintf(a," DynamicModuleValues :> {}]],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"The\", \" \", \"label\", \" \", \"to\", \" \", \"appear\", \" \", \"on\", \" \", \"the\", \" \", \n");
mfprintf(a," \"Z\", \" \", \"axis\"}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
if (m_sLabelZ == NULL)
mfprintf(a," RowBox[{\"zlabel\", \"=\", \"\\\"\\\\\"\"}], \n");
else
mfprintf(a," RowBox[{\"zlabel\", \"=\", \"\\\"\\<%s\\>\\\"\"}], \n",m_sLabelZ);
mfprintf(a," \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"The\", \" \", \"lowest\", \" \", \"tick\", \" \", \"value\", \" \", \"for\", \" \", \"the\", \n");
mfprintf(a," \" \", \"Z\", \" \", \n");
mfprintf(a," RowBox[{\"axis\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"tickminZ\", \":=\", \n");
mfprintf(a," RowBox[{\"maxsig\", \"[\", \n");
mfprintf(a," RowBox[{\"datminexp\", \",\", \"2\"}], \"]\"}]}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"The\", \" \", \"highest\", \" \", \"tick\", \" \", \"value\", \" \", \"for\", \" \", \"the\", \n");
mfprintf(a," \" \", \"Z\", \" \", \n");
mfprintf(a," RowBox[{\"axis\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"tickmaxZ\", \":=\", \n");
mfprintf(a," RowBox[{\"minsig\", \"[\", \n");
mfprintf(a," RowBox[{\"datmaxexp\", \",\", \"2\"}], \"]\"}]}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Print\", \" \", \"this\", \" \", \"number\", \" \", \"of\", \" \", \"digits\", \" \", \n");
mfprintf(a," \"after\", \" \", \"the\", \" \", \"decimal\", \" \", \"point\", \" \", \"of\", \" \", \"the\", \n");
mfprintf(a," \" \", \"tick\", \" \", \n");
mfprintf(a," RowBox[{\"labels\", \".\", \" \", \"0\"}], \" \", \"means\", \" \", \"no\", \" \", \n");
mfprintf(a," \"decimal\", \" \", \n");
mfprintf(a," RowBox[{\"point\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"tickprecZ\", \":=\", \n");
mfprintf(a," RowBox[{\"prec\", \"[\", \"datmaxexp\", \"]\"}]}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Use\", \" \", \"this\", \" \", \"count\", \" \", \"of\", \" \", \"major\", \" \", \"ticks\", \n");
mfprintf(a," \" \", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"with\", \" \", \"tick\", \" \", \"label\"}], \")\"}], \" \", \"on\", \" \", \n");
mfprintf(a," \"the\", \" \", \"Z\", \" \", \n");
mfprintf(a," RowBox[{\"axis\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"majorticksZ\", \"=\", \"5\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\"How\", \" \", \"many\", \" \", \"minor\", \" \", \"ticks\", \" \", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"without\", \" \", \"tick\", \" \", \"label\"}], \")\"}], \" \", \"to\", \" \", \n");
mfprintf(a," \"show\", \" \", \"PER\", \" \", \"MAJOR\", \" \", \n");
mfprintf(a," RowBox[{\"TICK\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"minorticksZ\", \"=\", \"3\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"A\", \" \", \"character\", \" \", \"string\", \" \", \"to\", \" \", \"stand\", \" \", \n");
mfprintf(a," \"before\", \" \", \"each\", \" \", \"tick\", \" \", \n");
mfprintf(a," RowBox[{\"label\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ticklabelprefixZ\", \"=\", \"\\\"\\<\\>\\\"\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"A\", \" \", \"character\", \" \", \"string\", \" \", \"to\", \" \", \"stand\", \" \", \n");
mfprintf(a," \"after\", \" \", \"each\", \" \", \"tick\", \" \", \n");
mfprintf(a," RowBox[{\"label\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"ticklabelsuffixZ\", \"=\", \"\\\"\\<\\>\\\"\"}], \";\"}]}]], \"Input\"]\n");
mfprintf(a,"}, Closed]],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[CellGroupData[{\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[\"Legend Axis\", \"Subsection\",\n");
mfprintf(a," CellDingbat->DynamicModuleBox[{$CellContext`state$$ = False}, \n");
mfprintf(a," OpenerBox[\n");
mfprintf(a," Dynamic[$CellContext`state$$, (FrontEndExecute[{\n");
mfprintf(a," FrontEnd`SelectionMove[\n");
mfprintf(a," FrontEnd`ButtonNotebook[], All, ButtonCell], \n");
mfprintf(a," FrontEndToken[\"OpenCloseGroup\"]}]; $CellContext`state$$ = #)& ]], \n");
mfprintf(a," DynamicModuleValues :> {}]],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"The\", \" \", \"lowest\", \" \", \"tick\", \" \", \"value\", \" \", \"for\", \" \", \"the\", \n");
mfprintf(a," \" \", \"legend\", \" \", \"X\", \" \", \n");
mfprintf(a," RowBox[{\"axis\", \".\", \" \", \"\\\"\\\\\"\"}], \" \", \"sets\", \" \", \"this\", \n");
mfprintf(a," \" \", \"automatically\", \" \", \"to\", \" \", \"the\", \" \", \"lowest\", \" \", \"plot\", \n");
mfprintf(a," \" \", \n");
mfprintf(a," RowBox[{\"element\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"tickminL\", \":=\", \n");
mfprintf(a," RowBox[{\"maxsig\", \"[\", \n");
mfprintf(a," RowBox[{\"datmin\", \",\", \"3\"}], \"]\"}]}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"The\", \" \", \"highest\", \" \", \"tick\", \" \", \"value\", \" \", \"for\", \" \", \"the\", \n");
mfprintf(a," \" \", \"legend\", \" \", \"Y\", \" \", \n");
mfprintf(a," RowBox[{\"axis\", \".\", \" \", \"\\\"\\\\\"\"}], \" \", \"sets\", \" \", \"this\", \n");
mfprintf(a," \" \", \"automatically\", \" \", \"to\", \" \", \"the\", \" \", \"highest\", \" \", \"plot\", \n");
mfprintf(a," \" \", \n");
mfprintf(a," RowBox[{\"element\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"tickmaxL\", \":=\", \n");
mfprintf(a," RowBox[{\"minsig\", \"[\", \n");
mfprintf(a," RowBox[{\"datmax\", \",\", \"3\"}], \"]\"}]}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Print\", \" \", \"this\", \" \", \"number\", \" \", \"of\", \" \", \"digits\", \" \", \n");
mfprintf(a," \"after\", \" \", \"the\", \" \", \"decimal\", \" \", \"point\", \" \", \"of\", \" \", \"the\", \n");
mfprintf(a," \" \", \"tick\", \" \", \n");
mfprintf(a," RowBox[{\"labels\", \".\", \" \", \"0\"}], \" \", \"means\", \" \", \"no\", \" \", \n");
mfprintf(a," \"decimal\", \" \", \n");
mfprintf(a," RowBox[{\"point\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"tickprecL\", \":=\", \n");
mfprintf(a," RowBox[{\"prec\", \"[\", \"datmax\", \"]\"}]}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Use\", \" \", \"this\", \" \", \"count\", \" \", \"of\", \" \", \"major\", \" \", \"ticks\", \n");
mfprintf(a," \" \", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"with\", \" \", \"tick\", \" \", \"label\"}], \")\"}], \" \", \"on\", \" \", \n");
mfprintf(a," \"the\", \" \", \"legend\", \" \", \"X\", \" \", \n");
mfprintf(a," RowBox[{\"axis\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"majorticksL\", \"=\", \"5\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\"How\", \" \", \"many\", \" \", \"minor\", \" \", \"ticks\", \" \", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"without\", \" \", \"tick\", \" \", \"label\"}], \")\"}], \" \", \"to\", \" \", \n");
mfprintf(a," \"show\", \" \", \"PER\", \" \", \"MAJOR\", \" \", \n");
mfprintf(a," RowBox[{\"TICK\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"minorticksL\", \"=\", \"3\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"The\", \" \", \"length\", \" \", \"of\", \" \", \"the\", \" \", \"major\", \" \", \"ticks\", \n");
mfprintf(a," \" \", \"on\", \" \", \"the\", \" \", \"legend\", \" \", \"X\", \" \", \n");
mfprintf(a," RowBox[{\"axis\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"majorticklengthL\", \"=\", \"0.015\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"The\", \" \", \"length\", \" \", \"of\", \" \", \"the\", \" \", \"minor\", \" \", \"ticks\", \n");
mfprintf(a," \" \", \n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"the\", \" \", \"ones\", \" \", \"without\", \" \", \"tick\", \" \", \"labels\"}],\n");
mfprintf(a," \")\"}], \" \", \"on\", \" \", \"the\", \" \", \"legend\", \" \", \"X\", \" \", \n");
mfprintf(a," RowBox[{\"axis\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"minorticklengthL\", \"=\", \"0.008\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Controls\", \" \", \"if\", \" \", \"the\", \" \", \"major\", \" \", \"ticks\", \" \", \n");
mfprintf(a," \"point\", \" \", \"to\", \" \", \"the\", \" \", \"inside\", \" \", \"or\", \" \", \n");
mfprintf(a," RowBox[{\"outside\", \".\", \" \", \"0\"}], \" \", \"is\", \" \", \"inside\"}], \",\", \" \", \n");
mfprintf(a," RowBox[{\"0.5\", \" \", \"is\", \" \", \"symmetrical\"}], \",\", \" \", \n");
mfprintf(a," RowBox[{\"1\", \" \", \"is\", \" \", \n");
mfprintf(a," RowBox[{\"outside\", \".\"}]}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"majortickshiftL\", \"=\", \"0\"}], \";\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Controls\", \" \", \"if\", \" \", \"the\", \" \", \"minor\", \" \", \"ticks\", \" \", \n");
mfprintf(a," \"point\", \" \", \"to\", \" \", \"the\", \" \", \"inside\", \" \", \"or\", \" \", \n");
mfprintf(a," RowBox[{\"outside\", \".\", \" \", \"0\"}], \" \", \"is\", \" \", \"inside\"}], \",\", \" \", \n");
mfprintf(a," RowBox[{\"0.5\", \" \", \"is\", \" \", \"symmetrical\"}], \",\", \" \", \n");
mfprintf(a," RowBox[{\"1\", \" \", \"is\", \" \", \n");
mfprintf(a," RowBox[{\"outside\", \".\"}]}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"minortickshiftL\", \"=\", \"0\"}], \";\"}]}]], \"Input\"]\n");
mfprintf(a,"}, Closed]]\n");
mfprintf(a,"}, Closed]],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[CellGroupData[{\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[\"Lines / Rectangles / Functions\", \"Section\",\n");
mfprintf(a," CellDingbat->DynamicModuleBox[{$CellContext`state$$ = False}, \n");
mfprintf(a," OpenerBox[\n");
mfprintf(a," Dynamic[$CellContext`state$$, (FrontEndExecute[{\n");
mfprintf(a," FrontEnd`SelectionMove[\n");
mfprintf(a," FrontEnd`ButtonNotebook[], All, ButtonCell], \n");
mfprintf(a," FrontEndToken[\"OpenCloseGroup\"]}]; $CellContext`state$$ = #)& ]], \n");
mfprintf(a," DynamicModuleValues :> {}]],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[CellGroupData[{\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[\"Function Drawing\", \"Subsection\",\n");
mfprintf(a," CellDingbat->DynamicModuleBox[{$CellContext`state$$ = False}, \n");
mfprintf(a," OpenerBox[\n");
mfprintf(a," Dynamic[$CellContext`state$$, (FrontEndExecute[{\n");
mfprintf(a," FrontEnd`SelectionMove[\n");
mfprintf(a," FrontEnd`ButtonNotebook[], All, ButtonCell], \n");
mfprintf(a," FrontEndToken[\"OpenCloseGroup\"]}]; $CellContext`state$$ = #)& ]], \n");
mfprintf(a," DynamicModuleValues :> {}]],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Here\", \" \", \"some\", \" \", \"functions\", \" \", \"of\", \" \", \"the\", \" \", \"form\",\n");
mfprintf(a," \" \", \"f\", \n");
mfprintf(a," RowBox[{\"(\", \"x\", \")\"}]}], \" \", \"=\", \" \", \n");
mfprintf(a," RowBox[{\"y\", \" \", \"are\", \" \", \n");
mfprintf(a," RowBox[{\"defined\", \".\", \" \", \"Uncomment\"}], \" \", \"them\", \" \", \"for\", \" \",\n");
mfprintf(a," \"testing\", \" \", \"and\", \" \", \"define\", \" \", \"your\", \" \", \"own\", \" \", \n");
mfprintf(a," RowBox[{\"ones\", \".\"}]}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"(*\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"AppendTo\", \"[\", \n");
mfprintf(a," RowBox[{\"funcX\", \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"x\", \"/\", \"%f\"}], \")\"}], \"^\", \"2\"}], \"*\", \n",m_fMaxVal[0]);
mfprintf(a," \"%f\"}], \",\", \n",m_fMaxVal[1]);
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"%f\", \",\", \"%f\"}], \"}\"}], \",\", \n",m_fMinVal[0],m_fMaxVal[0]);
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Thickness\", \"[\", \"0.01\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"RGBColor\", \"[\", \n");
mfprintf(a," RowBox[{\"1\", \",\", \"1\", \",\", \"0\"}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"Dashing\", \"[\", \"0.02\", \"]\"}]}], \"}\"}]}], \"}\"}]}], \"]\"}], \n");
mfprintf(a," \";\"}], \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"(*\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"AppendTo\", \"[\", \n");
mfprintf(a," RowBox[{\"funcX\", \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(\", \n");
mfprintf(a," RowBox[{\"x\", \"/\", \"%f\"}], \")\"}], \"^\", \"3\"}], \"*\", \n",m_fMaxVal[0]);
mfprintf(a," \"%f\"}], \",\", \n",m_fMaxVal[1]);
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"%f\", \",\", \"%f\"}], \"}\"}], \",\", \n",m_fMinVal[0]+(m_fMaxVal[0]-m_fMinVal[0])*0.2,m_fMaxVal[0]-(m_fMaxVal[0]-m_fMinVal[0])*0.2);
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Thickness\", \"[\", \"0.02\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"RGBColor\", \"[\", \n");
mfprintf(a," RowBox[{\"0\", \",\", \"1\", \",\", \"1\"}], \"]\"}]}], \"}\"}]}], \"}\"}]}], \n");
mfprintf(a," \"]\"}], \";\"}], \"*)\"}]}]], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," \"Here\", \" \", \"some\", \" \", \"functions\", \" \", \"of\", \" \", \"the\", \" \", \"form\",\n");
mfprintf(a," \" \", \"f\", \n");
mfprintf(a," RowBox[{\"(\", \"y\", \")\"}]}], \" \", \"=\", \" \", \n");
mfprintf(a," RowBox[{\"x\", \" \", \"are\", \" \", \n");
mfprintf(a," RowBox[{\"defined\", \".\", \" \", \"Uncomment\"}], \" \", \"them\", \" \", \"for\", \" \",\n");
mfprintf(a," \"testing\", \" \", \"and\", \" \", \"define\", \" \", \"your\", \" \", \"own\", \" \", \n");
mfprintf(a," RowBox[{\"ones\", \".\"}]}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"(*\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"AppendTo\", \"[\", \n");
mfprintf(a," RowBox[{\"funcY\", \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Sin\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"y\", \"/\", \"%f\"}], \"*\", \"10\", \"Pi\"}], \"]\"}], \"*\", \n",m_fMaxVal[1]);
mfprintf(a," \"%f\"}], \",\", \n",m_fMaxVal[0]*0.5);
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"%f\", \",\", \"%f\"}], \"}\"}], \",\", \n",m_fMinVal[1],m_fMaxVal[1]);
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Thickness\", \"[\", \"0.01\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"RGBColor\", \"[\", \n");
mfprintf(a," RowBox[{\"0\", \",\", \"0\", \",\", \"0\"}], \"]\"}]}], \"}\"}]}], \"}\"}]}], \n");
mfprintf(a," \"]\"}], \";\"}], \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"(*\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"AppendTo\", \"[\", \n");
mfprintf(a," RowBox[{\"funcY\", \",\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"y\", \"*\", \"%f\"}], \",\", \n",m_fMaxVal[0]/m_fMaxVal[1]);
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"%f\", \",\", \"%f\"}], \"}\"}], \",\", \n",m_fMinVal[1],m_fMaxVal[1]*0.5);
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Thickness\", \"[\", \"0.02\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"RGBColor\", \"[\", \n");
mfprintf(a," RowBox[{\"1\", \",\", \"0\", \",\", \"0\"}], \"]\"}]}], \"}\"}]}], \"}\"}]}], \n");
mfprintf(a," \"]\"}], \";\"}], \"*)\"}]}]], \"Input\"]\n");
mfprintf(a,"}, Closed]],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[CellGroupData[{\n");
mfprintf(a,"Cell[\"Rectangle and Circle Drawing\", \"Subsection\",\n");
mfprintf(a," CellDingbat->DynamicModuleBox[{$CellContext`state$$ = False}, \n");
mfprintf(a," OpenerBox[\n");
mfprintf(a," Dynamic[$CellContext`state$$, (FrontEndExecute[{\n");
mfprintf(a," FrontEnd`SelectionMove[\n");
mfprintf(a," FrontEnd`ButtonNotebook[], All, ButtonCell], \n");
mfprintf(a," FrontEndToken[\"OpenCloseGroup\"]}]; $CellContext`state$$ = #)& ]], \n");
mfprintf(a," DynamicModuleValues :> {}]],\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\"Draw\", \" \", \"Rectangles\", \" \", \"and\", \" \", \n");
mfprintf(a," RowBox[{\"Circles\", \".\", \" \", \"Uncomment\"}], \" \", \"the\", \" \", \"examples\", \n");
mfprintf(a," \" \", \"below\", \" \", \"and\", \" \", \"try\", \" \", \"it\", \" \", \n");
mfprintf(a," RowBox[{\"out\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"(*\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"AppendTo\", \"[\", \n");
mfprintf(a," RowBox[{\"prim\", \",\", \n");
mfprintf(a," RowBox[{\"Graphics\", \"[\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"EdgeForm\", \"[\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Thickness\", \"[\", \"0.006\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"RGBColor\", \"[\", \n");
mfprintf(a," RowBox[{\"1\", \",\", \"0\", \",\", \"1\"}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"Dashing\", \"[\", \"0.02\", \"]\"}]}], \"}\"}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"RGBColor\", \"[\", \n");
mfprintf(a," RowBox[{\"1\", \",\", \"0\", \",\", \"0\"}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"Opacity\", \"[\", \"0\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"Rectangle\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"%f\"}], \",\", \n",m_fMinVal[0]);
mfprintf(a," RowBox[{\"%f\"}]}], \"}\"}], \",\", \n",m_fMinVal[1]);
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"%f\", \",\", \"%f\"}], \"}\"}]}], \"]\"}]}], \n",m_fMaxVal[0]*0.7,m_fMaxVal[1]*0.3);
mfprintf(a," \"}\"}], \"]\"}]}], \"]\"}], \";\", \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"AppendTo\", \"[\", \n");
mfprintf(a," RowBox[{\"prim\", \",\", \n");
mfprintf(a," RowBox[{\"Graphics\", \"[\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"EdgeForm\", \"[\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Thickness\", \"[\", \"0.004\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"RGBColor\", \"[\", \n");
mfprintf(a," RowBox[{\"0\", \",\", \"0\", \",\", \"0\"}], \"]\"}]}], \"}\"}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"RGBColor\", \"[\", \n");
mfprintf(a," RowBox[{\"0\", \",\", \"1\", \",\", \"0\"}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"Opacity\", \"[\", \"1\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"Disk\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"%f\", \",\", \"%f\"}], \"}\"}], \",\", RowBox[{\"{\", RowBox[{\"%f\", \",\", \"%f\"}], \"}\"}]}], \"]\"}]}], \"}\"}], \n",m_fMinVal[0]+(m_fMaxVal[0]-m_fMinVal[0])*0.41666,(m_fMaxVal[0]-m_fMinVal[0])*0.0625,(m_fMaxVal[0]-m_fMinVal[0])*0.0625,(m_fMaxVal[1]-m_fMinVal[1])*0.0625);
mfprintf(a," \"]\"}]}], \"]\"}], \";\"}], \"*)\"}]\n");
if (m_oaCircles.GetSize() > 0)
{
mfprintf(a,",\"\\[IndentingNewLine]\", \n");
mfprintf(a,"RowBox[{\n");
for (z=0;zm_fColorR,((CMathematicaCircle*)m_oaCircles[z])->m_fColorG,((CMathematicaCircle*)m_oaCircles[z])->m_fColorB);
mfprintf(a," RowBox[{\"Opacity\", \"[\", \"1\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"Disk\", \"[\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"%f\", \",\", \"%f\"}], \"}\"}], \",\", \"%f\"}], \"]\"}]}], \"}\"}], \n",((CMathematicaCircle*)m_oaCircles[z])->m_fPosX,((CMathematicaCircle*)m_oaCircles[z])->m_fPosY,((CMathematicaCircle*)m_oaCircles[z])->m_fRadius);
mfprintf(a," \"]\"}]}], \"]\"}], \";\"}]");
if (z < m_oaCircles.GetSize()-1)
mfprintf(a,", \"\\[IndentingNewLine]\", ");
mfprintf(a,"\n");
}
mfprintf(a,"}]\n");
}
mfprintf(a,"}]], \"Input\"]\n");
mfprintf(a,"}, Closed ]],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[CellGroupData[{\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[\"Line Drawing\", \"Subsection\",\n");
mfprintf(a," CellDingbat->DynamicModuleBox[{$CellContext`state$$ = False},\n");
mfprintf(a," OpenerBox[\n");
mfprintf(a," Dynamic[$CellContext`state$$, (FrontEndExecute[{\n");
mfprintf(a," FrontEnd`SelectionMove[\n");
mfprintf(a," FrontEnd`ButtonNotebook[], All, ButtonCell], \n");
mfprintf(a," FrontEndToken[\"OpenCloseGroup\"]}]; $CellContext`state$$ = #)& ]], \n");
mfprintf(a," DynamicModuleValues :> {}]],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"(*\", \" \", \n");
mfprintf(a," RowBox[{\"Draw\", \" \", \n");
mfprintf(a," RowBox[{\"Lines\", \".\", \" \", \"Uncomment\"}], \" \", \"the\", \" \", \"example\", \" \",\n");
mfprintf(a," \"below\", \" \", \"and\", \" \", \"try\", \" \", \"it\", \" \", \n");
mfprintf(a," RowBox[{\"out\", \".\"}]}], \" \", \"*)\"}], \"\\[IndentingNewLine]\", \n");
mfprintf(a," RowBox[{\"(*\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"AppendTo\", \"[\", \n");
mfprintf(a," RowBox[{\"prim\", \",\", \n");
mfprintf(a," RowBox[{\"Graphics\", \"[\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"Thickness\", \"[\", \"0.01\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"RGBColor\", \"[\", \n");
mfprintf(a," RowBox[{\"0\", \",\", \"0\", \",\", \"1\"}], \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"Dashing\", \"[\", \"1000\", \"]\"}], \",\", \n");
mfprintf(a," RowBox[{\"Line\", \"[\", \n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\n");
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"%f\", \",\", \"%f\"}], \"}\"}], \",\", \n",m_fMinVal[0],m_fMinVal[1]);
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"%f\", \",\", \"%f\"}], \"}\"}], \",\", \n",m_fMaxVal[0]*0.4,m_fMaxVal[1]*0.8);
mfprintf(a," RowBox[{\"{\", \n");
mfprintf(a," RowBox[{\"%f\", \",\", \"%f\"}], \"}\"}]}], \"}\"}], \"]\"}]}],\n",m_fMaxVal[0]*0.4,m_fMinVal[1]);
mfprintf(a," \"}\"}], \"]\"}]}], \"]\"}], \";\"}], \"*)\"}]}]], \"Input\"]\n");
mfprintf(a,"}, Closed]]\n");
mfprintf(a,"}, Closed]],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[CellGroupData[{\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[\"\\<\\\n");
mfprintf(a,"Plot output. Click \\\"Evaluation -> Evaluate Notebook\\\" to draw/redraw!\\\n");
mfprintf(a,"\\>\", \"Section\",\n");
mfprintf(a," CellDingbat->DynamicModuleBox[{$CellContext`state$$ = True}, \n");
mfprintf(a," OpenerBox[\n");
mfprintf(a," Dynamic[$CellContext`state$$, (FrontEndExecute[{\n");
mfprintf(a," FrontEnd`SelectionMove[\n");
mfprintf(a," FrontEnd`ButtonNotebook[], All, ButtonCell], \n");
mfprintf(a," FrontEndToken[\"OpenCloseGroup\"]}]; $CellContext`state$$ = #)& ]], \n");
mfprintf(a," DynamicModuleValues :> {}]],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\"plot\"], \"Input\"],\n");
mfprintf(a,"\n");
mfprintf(a,"Cell[BoxData[\"plotlegend\"], \"Input\"]\n");
mfprintf(a,"}, Open ]]\n");
mfprintf(a,"}\n");
mfprintf(a,"]\n");
fclose(a);
BTOUT;
}
void C2DF::NormRDF(double n)
{
BTIN;
int x, y;
double f;
for (y=0;y m_fMaxEntry)
m_fMaxEntry = m_pBin[z*m_iRes[0]+z2];
if (m_pBin[z*m_iRes[0]+z2] < m_fMinEntry)
m_fMinEntry = m_pBin[z*m_iRes[0]+z2];
}
}
BTOUT;
}
void C2DF::SetLabelX(const char *s)
{
if (m_sLabelX != NULL)
delete[] m_sLabelX;
try { m_sLabelX = new char[strlen(s)+1]; } catch(...) { m_sLabelX = NULL; }
if (m_sLabelX == NULL) NewException((double)(strlen(s)+1)*sizeof(char),__FILE__,__LINE__,__PRETTY_FUNCTION__);
strcpy(m_sLabelX,s);
}
void C2DF::SetLabelY(const char *s)
{
if (m_sLabelY != NULL)
delete[] m_sLabelY;
try { m_sLabelY = new char[strlen(s)+1]; } catch(...) { m_sLabelY = NULL; }
if (m_sLabelY == NULL) NewException((double)(strlen(s)+1)*sizeof(char),__FILE__,__LINE__,__PRETTY_FUNCTION__);
strcpy(m_sLabelY,s);
}
void C2DF::SetLabelZ(const char *s)
{
if (m_sLabelZ != NULL)
delete[] m_sLabelZ;
try { m_sLabelZ = new char[strlen(s)+1]; } catch(...) { m_sLabelZ = NULL; }
if (m_sLabelZ == NULL) NewException((double)(strlen(s)+1)*sizeof(char),__FILE__,__LINE__,__PRETTY_FUNCTION__);
strcpy(m_sLabelZ,s);
}
void C2DF::MakeTensorProduct(C2DF *inp)
{
int x, y;
double tf, *px, *py;
try { px = new double[m_iRes[0]]; } catch(...) { px = NULL; }
if (px == NULL) NewException((double)m_iRes[0]*sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
try { py = new double[m_iRes[1]]; } catch(...) { py = NULL; }
if (py == NULL) NewException((double)m_iRes[1]*sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
for (y=0;ym_pBin[y*m_iRes[0]+x];
tf /= (double)m_iRes[0];
py[y] = tf;
}
for (x=0;xm_pBin[y*m_iRes[0]+x];
tf /= (double)m_iRes[1];
px[x] = tf;
}
for (x=0;xm_sLabelX != NULL)
{
try { m_sLabelX = new char[strlen(df->m_sLabelX)+1]; } catch(...) { m_sLabelX = NULL; }
if (m_sLabelX == NULL) NewException((double)(strlen(df->m_sLabelX)+1)*sizeof(char),__FILE__,__LINE__,__PRETTY_FUNCTION__);
strcpy(m_sLabelX,df->m_sLabelX);
}
if (df->m_sLabelY != NULL)
{
try { m_sLabelY = new char[strlen(df->m_sLabelY)+1]; } catch(...) { m_sLabelY = NULL; }
if (m_sLabelY == NULL) NewException((double)(strlen(df->m_sLabelY)+1)*sizeof(char),__FILE__,__LINE__,__PRETTY_FUNCTION__);
strcpy(m_sLabelY,df->m_sLabelY);
}
if (df->m_sLabelZ != NULL)
{
try { m_sLabelZ = new char[strlen(df->m_sLabelZ)+1]; } catch(...) { m_sLabelZ = NULL; }
if (m_sLabelZ == NULL) NewException((double)(strlen(df->m_sLabelZ)+1)*sizeof(char),__FILE__,__LINE__,__PRETTY_FUNCTION__);
strcpy(m_sLabelZ,df->m_sLabelZ);
}
m_iRes[0] = df->m_iRes[0];
m_iRes[1] = df->m_iRes[1];
m_fMinVal[0] = df->m_fMinVal[0];
m_fMinVal[1] = df->m_fMinVal[1];
m_fMaxVal[0] = df->m_fMaxVal[0];
m_fMaxVal[1] = df->m_fMaxVal[1];
try { m_fCountX = new double[m_iRes[0]]; } catch(...) { m_fCountX = NULL; }
if (m_fCountX == NULL) NewException((double)m_iRes[0]*sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
try { m_fCountY = new double[m_iRes[1]]; } catch(...) { m_fCountY = NULL; }
if (m_fCountY == NULL) NewException((double)m_iRes[1]*sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
try { m_pStepsY = new unsigned long[m_iRes[1]]; } catch(...) { m_pStepsY = NULL; }
if (m_pStepsY == NULL) NewException((double)m_iRes[0]*sizeof(unsigned long),__FILE__,__LINE__,__PRETTY_FUNCTION__);
for (z=0;zm_fCountX[z];
for (z=0;zm_fCountY[z];
m_pStepsY[z] = df->m_pStepsY[z];
}
try { m_pBin = new double[m_iRes[0]*m_iRes[1]]; } catch(...) { m_pBin = NULL; }
if (m_pBin == NULL) NewException((double)m_iRes[0]*m_iRes[1]*sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
for (z=0;zm_pBin[z];
m_fFac[0] = m_iRes[0] / (m_fMaxVal[0]-m_fMinVal[0]);
m_fFac[1] = m_iRes[1] / (m_fMaxVal[1]-m_fMinVal[1]);
m_fBinEntries = df->m_fBinEntries;
m_fSkipEntries = df->m_fSkipEntries;
// m_fMathematicaColorScale = df->m_fMathematicaColorScale;
// m_fMathematicaColorOffset = df->m_fMathematicaColorOffset;
m_pChannels[0] = df->m_pChannels[0];
m_pChannels[1] = df->m_pChannels[1];
}
void C2DF::Subtract(C2DF *df)
{
int z;
if ((m_iRes[0] != df->m_iRes[0]) || (m_iRes[1] != df->m_iRes[1]))
{
eprintf("C2DF::Subtract(C2DF*): Resolution of CDFs must be identical.\n");
return;
}
for (z=0;zm_pBin[z];
}
void C2DF::WriteCombinedPlot(const char *prefix, const char *name, const char *suffix)
{
CGrace *comb;
// char buf[32768];
CxString buf;
int z;
try { comb = new CGrace(); } catch(...) { comb = NULL; }
if (comb == NULL) NewException((double)sizeof(CGrace),__FILE__,__LINE__,__PRETTY_FUNCTION__);
m_pChannels[0]->CalcMinMax();
m_pChannels[1]->CalcMinMax();
comb->SetViewport(0.15f,0.8f,0.8f,0.95f);
comb->CurrentGraph()->m_bTicks = false;
comb->CurrentGraph()->m_bTickLabels = false;
comb->CurrentGraph()->m_fFrameWidth = 0.5;
comb->SetRangeX(m_pChannels[0]->m_fMinVal,m_pChannels[0]->m_fMaxVal);
comb->SetRangeY(/*m_pChannels[0]->m_fMinEntry*/0.0,m_pChannels[0]->m_fMaxEntry+(m_pChannels[0]->m_fMaxEntry/*-m_pChannels[0]->m_fMinEntry*/)*0.1);
comb->MakeTicks();
if (g_iObsChannel[0] == 0) // RDF
comb->AddLine(m_pChannels[0]->m_fMinVal,1,m_pChannels[0]->m_fMaxVal,1,1,1);
comb->AddDataset();
comb->CurrentGraph()->CurrentDataset()->m_faValues.SetMaxSize(m_pChannels[0]->m_iResolution*2);
for (z=0;zm_iResolution-1;z++)
comb->AddXYTupel(0,m_pChannels[0]->m_fMinVal+(z+0.5)*(m_pChannels[0]->m_fMaxVal-m_pChannels[0]->m_fMinVal)/m_pChannels[0]->m_iResolution,m_pChannels[0]->m_pBin[z]);
comb->AddGraph();
comb->SetViewport(0.8f, 0.15f, 0.95f, 0.8f);
comb->CurrentGraph()->m_bTicks = false;
comb->CurrentGraph()->m_bTickLabels = false;
comb->CurrentGraph()->m_fFrameWidth = 0.5;
comb->SetRangeX(/*m_pChannels[1]->m_fMinEntry*/0.0,m_pChannels[1]->m_fMaxEntry+(m_pChannels[1]->m_fMaxEntry/*-m_pChannels[1]->m_fMinEntry*/)*0.1);
comb->SetRangeY(m_pChannels[1]->m_fMinVal,m_pChannels[1]->m_fMaxVal);
comb->MakeTicks();
if (g_iObsChannel[1] == 0) // RDF
comb->AddLine(1,m_pChannels[1]->m_fMinVal,1,m_pChannels[1]->m_fMaxVal,1,1);
comb->AddDataset();
comb->CurrentGraph()->CurrentDataset()->m_faValues.SetMaxSize(m_pChannels[1]->m_iResolution*2);
for (z=0;zm_iResolution-1;z++)
comb->AddXYTupel(0,m_pChannels[1]->m_pBin[z],m_pChannels[1]->m_fMinVal+(z+0.5)*(m_pChannels[1]->m_fMaxVal-m_pChannels[1]->m_fMinVal)/m_pChannels[1]->m_iResolution);
comb->AddGraph();
comb->SetViewport(0.15f, 0.15f, 0.8f, 0.8f);
comb->CurrentGraph()->m_bTicksBothSidesX = true;
comb->CurrentGraph()->m_bTicksBothSidesY = true;
comb->CurrentGraph()->m_bTickInX = false;
comb->CurrentGraph()->m_bTickInY = false;
comb->SetLabelX(m_sLabelX);
comb->SetLabelY(m_sLabelY);
comb->SetRangeX(m_pChannels[0]->m_fMinVal,m_pChannels[0]->m_fMaxVal);
comb->SetRangeY(m_pChannels[1]->m_fMinVal,m_pChannels[1]->m_fMaxVal);
comb->MakeTicks();
comb->AddDataset();
/* strcpy(buf,prefix);
strcat(buf,name);
strcat(buf,suffix);*/
buf.strcpy(prefix);
buf.strcat(name);
buf.strcat(suffix);
comb->WriteAgr(buf,false);
}
void C2DF::Mirror(float plane, int channel)
{
int x, y, t;
double *tbin, p;
try { tbin = new double[m_iRes[0]*m_iRes[1]]; } catch(...) { tbin = NULL; }
if (tbin == NULL) NewException((double)m_iRes[0]*m_iRes[1]*sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
if (channel == 0)
{
p = (plane-m_fMinVal[0])*m_fFac[0];
for (x=0;x= 0) && (t < m_iRes[0]))
{
tbin[y*m_iRes[0]+x] += m_pBin[y*m_iRes[0]+t];
tbin[y*m_iRes[0]+x] /= 2.0;
}
}
}
} else if (channel == 1)
{
p = (plane-m_fMinVal[1])*m_fFac[1];
for (x=0;x= 0) && (t < m_iRes[1]))
{
tbin[y*m_iRes[0]+x] += m_pBin[t*m_iRes[0]+x];
tbin[y*m_iRes[0]+x] /= 2.0;
}
}
}
}
delete[] m_pBin;
m_pBin = tbin;
}
void C2DF::SwapAxes()
{
char *t;
int x, y;
double *pd;
double d;
int i;
CDF *df;
t = m_sLabelX;
m_sLabelX = m_sLabelY;
m_sLabelY = t;
try { pd = new double[m_iRes[0]*m_iRes[1]]; } catch(...) { pd = NULL; }
if (pd == NULL) NewException((double)m_iRes[0]*m_iRes[1]*sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
for (y=0;ym_fPosX = x;
c->m_fPosY = y;
c->m_fRadius = r;
c->m_fColorR = cr;
c->m_fColorG = cg;
c->m_fColorB = cb;
m_oaCircles.Add(c);
}
double C2DF::GetValue(double x, double y)
{
BXIN;
double rx, ry, r;
int ix, iy;
if ((x < m_fMinVal[0]) || (y < m_fMinVal[1]) || (x > m_fMaxVal[0]) || (y > m_fMaxVal[1]))
{
BXOUT;
return 0;
}
rx = (x-m_fMinVal[0])*m_fFac[0] - 0.5;
ix = (int)floor(rx);
if (ix < 0)
{
ix = 0;
rx = 0;
} else if (ix > m_iRes[0]-2)
{
ix = m_iRes[0]-2;
rx = 1.0;
} else
rx -= ix;
ry = (y-m_fMinVal[1])*m_fFac[1] - 0.5;
iy = (int)floor(ry);
if (iy < 0)
{
iy = 0;
ry = 0;
} else if (iy > m_iRes[1]-2)
{
iy = m_iRes[1]-2;
ry = 1.0;
} else
ry -= iy;
r = m_pBin[ iy * m_iRes[0] + ix ] * (1.0-rx) * (1.0-ry);
r += m_pBin[ iy * m_iRes[0] + ix + 1] * rx * (1.0-ry);
r += m_pBin[(iy+1) * m_iRes[0] + ix ] * (1.0-rx) * ry;
r += m_pBin[(iy+1) * m_iRes[0] + ix + 1] * rx * ry;
BXOUT;
return r;
}
void C2DF::AddToBin(int x, int y, double val)
{
BXIN;
m_fBinEntries++;
m_pBin[y*m_iRes[0] + x] += val;
m_fCountX[x]++;
m_fCountY[y]++;
BXOUT;
}
void C2DF::CalcHistogram()
{
int z, z2, t;
CalcMaxEntry();
try { m_pHistogram = new double[m_iHistogramRes]; } catch(...) { m_pHistogram = NULL; }
if (m_pHistogram == NULL) NewException((double)m_iHistogramRes*sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
for (z=0;z= 1.0E-10)
m_pBin[z] = log10(m_pBin[z])+10.0;
else m_pBin[z] = 0;
}
}
void C2DF::NormalizeUniform(double fac)
{
int zx, zy;
double r1, r2, a1, a2, dca, vol;
for (zy=0;zy.
*****************************************************************************/
#ifndef _2DF_H
#define _2DF_H
#include
#include
#include "xvector3.h"
#include "xdoublearray.h"
#include "backtrace.h"
#include "df.h"
class CMathematicaCircle : public CxObject
{
public:
CMathematicaCircle() { }
~CMathematicaCircle() { }
double m_fPosX, m_fPosY, m_fRadius;
double m_fColorR, m_fColorG, m_fColorB;
};
class C2DF : public CxObject
{
public:
void NormalizeUniform(double fac);
void Log();
void WriteHistogram(const char *prefix, const char *name, const char *suffix);
void CalcHistogram();
double GetValue(double x, double y);
void AddCircle(double x, double y, double r, double cr, double cg, double cb);
void NormalizeYCount();
void NormalizeXCount();
void SwapAxes();
void Mirror(float plane, int channel);
void WriteCombinedPlot(const char *prefix, const char *name, const char *suffix);
// double m_fMathematicaColorOffset;
// double m_fMathematicaColorScale;
void Subtract(C2DF *df);
void CopyFrom(C2DF *df);
void MakeTensorProduct(C2DF *inp);
void SetLabelX(const char *s);
void SetLabelY(const char *s);
void SetLabelZ(const char *s);
void CalcMaxEntry();
void StepY(int y);
void NormRDF(double n);
C2DF();
~C2DF();
void MultiplyBin(double m);
// void AddToBin(double x, const CxVector3 &vec);
void AddToBin(double x, double y);
// void AddToBin(double x, int y);
void AddToBin(int x, int y, double val);
void AddToBin(double x, double y, double val);
void AddToBin_IntX(int x, double y, double val);
void AddToBin_IntY(double x, int y, double val);
// void AddToBin_IntX_fast(int x, double y);
// void AddToSingleBin(double x, double y, double val);
void NormalizeBin(double mi, double ma);
double NormalizeBinIntegral(double val);
double PPMBin();
void Write(const char *prefix, const char *name, const char *suffix);
void WriteGraceBunch(int channel, int graphs, float fac, const char *prefix, const char *name, const char *suffix);
void WriteCSV(const char *prefix, const char *name, const char *suffix);
void WriteXProjection(const char *prefix, const char *name, const char *suffix);
void WriteYProjection(const char *prefix, const char *name, const char *suffix);
void WriteMathematica(const char *prefix, const char *name, const char *suffix);
void WriteGnuplotInput(const char *prefix, const char *name, const char *suffix, bool manrange);
void WriteMathematicaNb(const char *prefix, const char *name, const char *suffix, bool manrange);
void Create();
void CorrectRadialDist(int channel);
void CorrectLiRadialDist(int channel);
void UnCorrectRadialDist(int channel);
void CorrectAngle(int channel);
void UnCorrectAngle(int channel);
// void AngleCorrectX();
double m_fMinVal[2];
double m_fMaxVal[2];
double m_fFac[2];
CDF *m_pChannels[2];
double m_fAspectRatio;
double m_fMinEntry;
double m_fMaxEntry;
char *m_sLabelX;
char *m_sLabelY;
char *m_sLabelZ;
char* m_sName;
char* m_sShortName;
double *m_fCountX;
double *m_fCountY;
int m_iRes[2];
int m_iHistogramRes;
double *m_pBin;
double *m_pHistogram;
double m_fBinEntries;
double m_fSkipEntries;
unsigned long *m_pStepsY;
int m_iPlotType;
int m_iSmoothGrade;
int m_iInterpolationOrder;
double m_fPlotExp;
int m_iExpLegend;
int m_iColorScale;
int m_iGPInterpolation;
bool m_bContourLines;
int m_iPlotPixel;
CxObArray m_oaCircles;
void AddToBin_IntX_fast(int x, double y)
{
double ry;
int iy;
if (y > m_fMaxVal[1])
return;
m_fBinEntries++;
ry = (y-m_fMinVal[1])*m_fFac[1] - 0.5;
iy = (int)floor(ry);
if (iy < 0)
{
iy = 0;
ry = 0;
} else if (iy > m_iRes[1]-2)
{
iy = m_iRes[1]-2;
ry = 1.0;
} else
ry -= iy;
m_pBin[ iy * m_iRes[0] + x] += (1.0-ry);
m_pBin[(iy+1) * m_iRes[0] + x] += ry ;
}
};
/*inline void C2DF::AddToBin(double x, int y)
{
BXIN;
double rx;
int ix;
if ((x < m_fMinVal[0]) || (x > m_fMaxVal[0]))
{
m_fSkipEntries++;
BXOUT;
return;
}
m_fBinEntries++;
rx = ((x-m_fMinVal[0])/(m_fMaxVal[0]-m_fMinVal[0]))*((double)m_iRes[0]-1);
ix = (int)floor(rx);
rx -= ix;
m_pBin[y*m_iRes[0] + ix] += 1-rx;
m_pBin[y*m_iRes[0] + ix +1] += rx;
m_fCountX[ix] += 1.0-rx;
m_fCountX[ix+1] += rx;
m_fCountY[y]++;
BXOUT;
}*/
#endif
travis-src-151108/src/3df.h 777 0 0 130770 12617464616 10447 0 /*****************************************************************************
TRAVIS - Trajectory Analyzer and Visualizer
http://www.travis-analyzer.de/
Copyright (c) 2009-2015 Martin Brehm
2012-2015 Martin Thomas
This file written by Martin Brehm.
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see .
*****************************************************************************/
#ifndef _3DF_H
#define _3DF_H
#include "xobject.h"
#include "df.h"
#include "2df.h"
#include "xmemfile.h"
#include "xstring.h"
extern int g_iCubeXStride;
extern int g_iCubeYStride;
extern int g_iCubeZStride;
extern int g_iCubeXMismatch;
extern int g_iCubeYMismatch;
extern int g_iCubeZMismatch;
extern float g_fBoxX;
extern float g_fBoxY;
extern float g_fBoxZ;
extern float g_fCubeXStep;
extern float g_fCubeYStep;
extern float g_fCubeZStep;
template
class C3DF : public CxObject
{
public:
inline void AddToBin(const CxVector3 &vec)
{
AddToBin(vec[0],vec[1],vec[2]);
}
inline void AddToBin_Sphere(const CxVector3 &vec, double r)
{
AddToBin_Sphere(vec[0],vec[1],vec[2],r);
}
inline void AddToBin_SphereWrap(const CxVector3 &vec, double r)
{
AddToBin_SphereWrap(vec[0],vec[1],vec[2],r);
}
inline void AddToBin_Single(double x, double y, double z, T val)
{
int ix, iy, iz;
if ((x < m_fMinVal[0]) || (x > m_fMaxVal[0]) || (y < m_fMinVal[1]) || (y > m_fMaxVal[1]) || (z < m_fMinVal[2]) || (z > m_fMaxVal[2]))
return;
ix = (int)floor((x-m_fMinVal[0])*m_fFac[0]);
if (ix < 0)
ix = 0;
if (ix >= m_iRes[0])
ix = m_iRes[0] - 1;
iy = (int)floor((y-m_fMinVal[1])*m_fFac[1]);
if (iy < 0)
iy = 0;
if (iy >= m_iRes[1])
iy = m_iRes[1] - 1;
iz = (int)floor((z-m_fMinVal[2])*m_fFac[2]);
if (iz < 0)
iz = 0;
if (iz >= m_iRes[2])
iz = m_iRes[2] - 1;
m_pBin[ iz*m_iResXY + iy*m_iRes[0] + ix ] += val;
}
inline T GetBinValue_Single(double x, double y, double z) const
{
int ix, iy, iz;
if ((x < m_fMinVal[0]) || (x > m_fMaxVal[0]) || (y < m_fMinVal[1]) || (y > m_fMaxVal[1]) || (z < m_fMinVal[2]) || (z > m_fMaxVal[2]))
return -1;
ix = (int)floor((x-m_fMinVal[0])*m_fFac[0]);
if (ix < 0)
ix = 0;
if (ix >= m_iRes[0])
ix = m_iRes[0] - 1;
iy = (int)floor((y-m_fMinVal[1])*m_fFac[1]);
if (iy < 0)
iy = 0;
if (iy >= m_iRes[1])
iy = m_iRes[1] - 1;
iz = (int)floor((z-m_fMinVal[2])*m_fFac[2]);
if (iz < 0)
iz = 0;
if (iz >= m_iRes[2])
iz = m_iRes[2] - 1;
return m_pBin[ iz*m_iResXY + iy*m_iRes[0] + ix ];
}
inline void SetBinValue_Single(double x, double y, double z, T val)
{
int ix, iy, iz;
if ((x < m_fMinVal[0]) || (x > m_fMaxVal[0]) || (y < m_fMinVal[1]) || (y > m_fMaxVal[1]) || (z < m_fMinVal[2]) || (z > m_fMaxVal[2]))
return;
ix = (int)floor((x-m_fMinVal[0])*m_fFac[0]);
if (ix < 0)
ix = 0;
if (ix >= m_iRes[0])
ix = m_iRes[0] - 1;
iy = (int)floor((y-m_fMinVal[1])*m_fFac[1]);
if (iy < 0)
iy = 0;
if (iy >= m_iRes[1])
iy = m_iRes[1] - 1;
iz = (int)floor((z-m_fMinVal[2])*m_fFac[2]);
if (iz < 0)
iz = 0;
if (iz >= m_iRes[2])
iz = m_iRes[2] - 1;
m_pBin[ iz*m_iResXY + iy*m_iRes[0] + ix ] = val;
}
double m_fMinVal[3];
double m_fMaxVal[3];
CDF *m_pChannels[3];
C2DF *m_p2DF[3];
T m_fMinEntry;
T m_fMaxEntry;
char *m_sLabelX;
char *m_sLabelY;
char *m_sLabelZ;
double *m_fCountX;
double *m_fCountY;
double *m_fCountZ;
int m_iRes[3];
int m_iHistogramRes;
long m_iResXY;
double m_fBinEntries;
double m_fSkipEntries;
T *m_pBin;
double *m_pHistogram;
double m_fFac[3];
/******************************************************************************************/
C3DF()
{
m_sLabelX = NULL;
m_sLabelY = NULL;
m_sLabelZ = NULL;
m_pBin = NULL;
m_fCountX = NULL;
m_fCountY = NULL;
m_fCountZ = NULL;
m_iHistogramRes = 0;
m_pHistogram = NULL;
}
~C3DF()
{
if (m_sLabelX != NULL)
{
delete[] m_sLabelX;
m_sLabelX = NULL;
}
if (m_sLabelY != NULL)
{
delete[] m_sLabelY;
m_sLabelY = NULL;
}
if (m_sLabelZ != NULL)
{
delete[] m_sLabelZ;
m_sLabelZ = NULL;
}
if (m_pBin != NULL)
{
delete[] m_pBin;
m_pBin = NULL;
}
if (m_fCountX != NULL)
{
delete[] m_fCountX;
m_fCountX = NULL;
}
if (m_fCountY != NULL)
{
delete[] m_fCountY;
m_fCountY = NULL;
}
if (m_fCountZ != NULL)
{
delete[] m_fCountZ;
m_fCountZ = NULL;
}
}
void Create()
{
BTIN;
int z;
m_fBinEntries = 0;
m_fSkipEntries = 0;
if (m_fCountX != NULL) delete[] m_fCountX;
try { m_fCountX = new double[m_iRes[0]]; } catch(...) { m_fCountX = NULL; }
if (m_fCountX == NULL) NewException((double)m_iRes[0]*sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
if (m_fCountY != NULL) delete[] m_fCountY;
try { m_fCountY = new double[m_iRes[1]]; } catch(...) { m_fCountY = NULL; }
if (m_fCountY == NULL) NewException((double)m_iRes[1]*sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
if (m_fCountZ != NULL) delete[] m_fCountZ;
try { m_fCountZ = new double[m_iRes[2]]; } catch(...) { m_fCountZ = NULL; }
if (m_fCountZ == NULL) NewException((double)m_iRes[2]*sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
for (z=0;z m_fMaxVal[0]) || (y < m_fMinVal[1]) || (y > m_fMaxVal[1]) || (z < m_fMinVal[2]) || (z > m_fMaxVal[2]))
{
m_fSkipEntries++;
BXOUT;
return;
}
m_fBinEntries++;
rx = (T)((x-m_fMinVal[0])*m_fFac[0] - 0.5);
ix = (int)floor(rx);
if (ix < 0)
{
ix = 0;
rx = 0;
} else if (ix > m_iRes[0]-2)
{
ix = m_iRes[0]-2;
rx = 1.0;
} else
rx -= ix;
ry = (T)((y-m_fMinVal[1])*m_fFac[1] - 0.5);
iy = (int)floor(ry);
if (iy < 0)
{
iy = 0;
ry = 0;
} else if (iy > m_iRes[1]-2)
{
iy = m_iRes[1]-2;
ry = 1.0;
} else
ry -= iy;
rz = (T)((z-m_fMinVal[2])*m_fFac[2] - 0.5);
iz = (int)floor(rz);
if (iz < 0)
{
iz = 0;
rz = 0;
} else if (iz > m_iRes[2]-2)
{
iz = m_iRes[2]-2;
rz = 1.0;
} else
rz -= iz;
m_pBin[ iz * m_iResXY + iy * m_iRes[0] + ix ] += ((T)(1.0)-rx) * ((T)(1.0)-ry) * ((T)(1.0)-rz);
m_pBin[ iz * m_iResXY + iy * m_iRes[0] + ix + 1] += rx * ((T)(1.0)-ry) * ((T)(1.0)-rz);
m_pBin[ iz * m_iResXY + (iy+1) * m_iRes[0] + ix ] += ((T)(1.0)-rx) * ry * ((T)(1.0)-rz);
m_pBin[ iz * m_iResXY + (iy+1) * m_iRes[0] + ix + 1] += rx * ry * ((T)(1.0)-rz);
m_pBin[(iz+1) * m_iResXY + iy * m_iRes[0] + ix ] += ((T)(1.0)-rx) * ((T)(1.0)-ry) * rz;
m_pBin[(iz+1) * m_iResXY + iy * m_iRes[0] + ix + 1] += rx * ((T)(1.0)-ry) * rz;
m_pBin[(iz+1) * m_iResXY + (iy+1) * m_iRes[0] + ix ] += ((T)(1.0)-rx) * ry * rz;
m_pBin[(iz+1) * m_iResXY + (iy+1) * m_iRes[0] + ix + 1] += rx * ry * rz;
BXOUT;
}
void AddToBin_Sphere(double x, double y, double z, double r)
{
BXIN;
int ix, iy, iz, k, kq, zx, zy, zz, zzq, zyq, tz, ty;
if ((x < m_fMinVal[0]) || (x > m_fMaxVal[0]) || (y < m_fMinVal[1]) || (y > m_fMaxVal[1]) || (z < m_fMinVal[2]) || (z > m_fMaxVal[2]))
{
m_fSkipEntries++;
BXOUT;
return;
}
m_fBinEntries++;
ix = (int)floor((x-m_fMinVal[0])*m_fFac[0]);
iy = (int)floor((y-m_fMinVal[1])*m_fFac[1]);
iz = (int)floor((z-m_fMinVal[2])*m_fFac[2]);
k = (int)ceil(r * m_fFac[0] - 1.0);
kq = k * k;
for (zz=-k;zz<=k;zz++)
{
if (zz+iz < 0)
continue;
if (zz+iz >= m_iRes[2])
continue;
tz = (zz+iz) * m_iResXY;
zzq = zz * zz;
for (zy=-k;zy<=k;zy++)
{
if (zy+iy < 0)
continue;
if (zy+iy >= m_iRes[1])
continue;
ty = ix + tz + (zy+iy) * m_iRes[0];
zyq = zzq + zy*zy;
for (zx=-k;zx<=k;zx++)
{
if (zx+ix < 0)
continue;
if (zx+ix >= m_iRes[0])
continue;
if (zyq + zx*zx <= kq)
m_pBin[ty+zx]++;
}
}
}
BXOUT;
}
void AddToBin_SphereWrap(double x, double y, double z, double r)
{
BXIN;
int ix, iy, iz, k, kq, zx, zy, zz, zzq, zyq, tz, ty;
if ((x < m_fMinVal[0]) || (x > m_fMaxVal[0]) || (y < m_fMinVal[1]) || (y > m_fMaxVal[1]) || (z < m_fMinVal[2]) || (z > m_fMaxVal[2]))
{
m_fSkipEntries++;
BXOUT;
return;
}
m_fBinEntries++;
ix = (int)floor((x-m_fMinVal[0])*m_fFac[0]);
iy = (int)floor((y-m_fMinVal[1])*m_fFac[1]);
iz = (int)floor((z-m_fMinVal[2])*m_fFac[2]);
k = (int)ceil(r * m_fFac[0] - 1.0);
kq = k * k;
for (zz=-k;zz<=k;zz++)
{
if (zz+iz < 0)
tz = (zz+iz+m_iRes[2]) * m_iResXY;
else if (zz+iz >= m_iRes[2])
tz = (zz+iz-m_iRes[2]) * m_iResXY;
else tz = (zz+iz) * m_iResXY;
zzq = zz * zz;
for (zy=-k;zy<=k;zy++)
{
if (zy+iy < 0)
ty = tz + (zy+iy+m_iRes[1]) * m_iRes[0];
else if (zy+iy >= m_iRes[1])
ty = tz + (zy+iy-m_iRes[1]) * m_iRes[0];
else ty = tz + (zy+iy) * m_iRes[0];
zyq = zzq + zy*zy;
for (zx=-k;zx<=k;zx++)
{
if (zyq + zx*zx > kq)
continue;
if (zx+ix < 0)
m_pBin[ty+ix+zx+m_iRes[0]]++;
else if (zx+ix >= m_iRes[0])
m_pBin[ty+ix+zx-m_iRes[0]]++;
else m_pBin[ty+ix+zx]++;
}
}
}
BXOUT;
}
void AddToBin_IntZ(double x, double y, int z)
{
BXIN;
double rx, ry;
int ix, iy;
if ((x < m_fMinVal[0]) || (x > m_fMaxVal[0]) || (y < m_fMinVal[1]) || (y > m_fMaxVal[1]))
{
m_fSkipEntries++;
BXOUT;
return;
}
m_fBinEntries++;
rx = (x-m_fMinVal[0])*m_fFac[0] - 0.5;
ix = (int)floor(rx);
if (ix < 0)
{
ix = 0;
rx = 0;
} else if (ix > m_iRes[0]-2)
{
ix = m_iRes[0]-2;
rx = 1.0;
} else
rx -= ix;
ry = (y-m_fMinVal[1])*m_fFac[1] - 0.5;
iy = (int)floor(ry);
if (iy < 0)
{
iy = 0;
ry = 0;
} else if (iy > m_iRes[1]-2)
{
iy = m_iRes[1]-2;
ry = 1.0;
} else
ry -= iy;
m_pBin[z * m_iResXY + iy * m_iRes[0] + ix ] += (1.0-rx) * (1.0-ry);
m_pBin[z * m_iResXY + iy * m_iRes[0] + ix + 1] += rx * (1.0-ry);
m_pBin[z * m_iResXY + (iy+1) * m_iRes[0] + ix ] += (1.0-rx) * ry ;
m_pBin[z * m_iResXY + (iy+1) * m_iRes[0] + ix + 1] += rx * ry ;
BXOUT;
}
T GetValue(double x, double y, double z)
{
BXIN;
T rx, ry, rz, r;
int ix, iy, iz;
if ((x < m_fMinVal[0]) || (x > m_fMaxVal[0]) || (y < m_fMinVal[1]) || (y > m_fMaxVal[1]) || (z < m_fMinVal[2]) || (z > m_fMaxVal[2]))
{
BXOUT;
return 0;
}
rx = (T)((x-m_fMinVal[0])*m_fFac[0] - 0.5);
ix = (int)floor(rx);
if (ix < 0)
{
ix = 0;
rx = 0;
} else if (ix > m_iRes[0]-2)
{
ix = m_iRes[0]-2;
rx = 1.0;
} else
rx -= ix;
ry = (T)((y-m_fMinVal[1])*m_fFac[1] - 0.5);
iy = (int)floor(ry);
if (iy < 0)
{
iy = 0;
ry = 0;
} else if (iy > m_iRes[1]-2)
{
iy = m_iRes[1]-2;
ry = 1.0;
} else
ry -= iy;
rz = (T)((z-m_fMinVal[2])*m_fFac[2] - 0.5);
iz = (int)floor(rz);
if (iz < 0)
{
iz = 0;
rz = 0;
} else if (iz > m_iRes[2]-2)
{
iz = m_iRes[2]-2;
rz = 1.0;
} else
rz -= iz;
r = m_pBin[ iz * m_iResXY + iy * m_iRes[0] + ix ] * ((T)(1.0)-rx) * ((T)(1.0)-ry) * ((T)(1.0)-rz);
r += m_pBin[ iz * m_iResXY + iy * m_iRes[0] + ix + 1] * rx * ((T)(1.0)-ry) * ((T)(1.0)-rz);
r += m_pBin[ iz * m_iResXY + (iy+1) * m_iRes[0] + ix ] * ((T)(1.0)-rx) * ry * ((T)(1.0)-rz);
r += m_pBin[ iz * m_iResXY + (iy+1) * m_iRes[0] + ix + 1] * rx * ry * ((T)(1.0)-rz);
r += m_pBin[(iz+1) * m_iResXY + iy * m_iRes[0] + ix ] * ((T)(1.0)-rx) * ((T)(1.0)-ry) * rz;
r += m_pBin[(iz+1) * m_iResXY + iy * m_iRes[0] + ix + 1] * rx * ((T)(1.0)-ry) * rz;
r += m_pBin[(iz+1) * m_iResXY + (iy+1) * m_iRes[0] + ix ] * ((T)(1.0)-rx) * ry * rz;
r += m_pBin[(iz+1) * m_iResXY + (iy+1) * m_iRes[0] + ix + 1] * rx * ry * rz;
BXOUT;
return r;
}
bool IsZero(double x, double y, double z)
{
double rx, ry, rz;
int ix, iy, iz;
if ((x < m_fMinVal[0]) || (x > m_fMaxVal[0]) || (y < m_fMinVal[1]) || (y > m_fMaxVal[1]) || (z < m_fMinVal[2]) || (z > m_fMaxVal[2]))
return false;
rx = (x-m_fMinVal[0])*m_fFac[0] - 0.5;
ix = (int)floor(rx);
if (ix < 0)
{
ix = 0;
rx = 0;
} else if (ix > m_iRes[0]-2)
{
ix = m_iRes[0]-2;
rx = 1.0;
} else
rx -= ix;
ry = (y-m_fMinVal[1])*m_fFac[1] - 0.5;
iy = (int)floor(ry);
if (iy < 0)
{
iy = 0;
ry = 0;
} else if (iy > m_iRes[1]-2)
{
iy = m_iRes[1]-2;
ry = 1.0;
} else
ry -= iy;
rz = (z-m_fMinVal[2])*m_fFac[2] - 0.5;
iz = (int)floor(rz);
if (iz < 0)
{
iz = 0;
rz = 0;
} else if (iz > m_iRes[2]-2)
{
iz = m_iRes[2]-2;
rz = 1.0;
} else
rz -= iz;
if (m_pBin[ iz * m_iResXY + iy * m_iRes[0] + ix ] != 0) return false;
if (m_pBin[ iz * m_iResXY + iy * m_iRes[0] + ix + 1] != 0) return false;
if (m_pBin[ iz * m_iResXY + (iy+1) * m_iRes[0] + ix ] != 0) return false;
if (m_pBin[ iz * m_iResXY + (iy+1) * m_iRes[0] + ix + 1] != 0) return false;
if (m_pBin[(iz+1) * m_iResXY + iy * m_iRes[0] + ix ] != 0) return false;
if (m_pBin[(iz+1) * m_iResXY + iy * m_iRes[0] + ix + 1] != 0) return false;
if (m_pBin[(iz+1) * m_iResXY + (iy+1) * m_iRes[0] + ix ] != 0) return false;
if (m_pBin[(iz+1) * m_iResXY + (iy+1) * m_iRes[0] + ix + 1] != 0) return false;
return true;
}
T GetValue(const CxVector3 &vec)
{
return GetValue(vec[0],vec[1],vec[2]);
}
void SetLabelX(const char *s)
{
if (m_sLabelX != NULL)
delete[] m_sLabelX;
try { m_sLabelX = new char[strlen(s)+1]; } catch(...) { m_sLabelX = NULL; }
if (m_sLabelX == NULL) NewException((double)(strlen(s)+1)*sizeof(char),__FILE__,__LINE__,__PRETTY_FUNCTION__);
strcpy(m_sLabelX,s);
}
void SetLabelY(const char *s)
{
if (m_sLabelY != NULL)
delete[] m_sLabelY;
try { m_sLabelY = new char[strlen(s)+1]; } catch(...) { m_sLabelY = NULL; }
if (m_sLabelY == NULL) NewException((double)(strlen(s)+1)*sizeof(char),__FILE__,__LINE__,__PRETTY_FUNCTION__);
strcpy(m_sLabelY,s);
}
void SetLabelZ(const char *s)
{
if (m_sLabelZ != NULL)
delete[] m_sLabelZ;
try { m_sLabelZ = new char[strlen(s)+1]; } catch(...) { m_sLabelZ = NULL; }
if (m_sLabelZ == NULL) NewException((double)(strlen(s)+1)*sizeof(char),__FILE__,__LINE__,__PRETTY_FUNCTION__);
strcpy(m_sLabelZ,s);
}
void WritePLT(const char *s1, const char *s2, const char *s3, bool sdf)
{
BTIN;
FILE *a;
unsigned int i;
int x, y, z;
float ff;
// char buf[256];
CxString buf;
// strcpy(buf,s1);
// strcat(buf,s2);
// strcat(buf,s3);
buf.strcpy(s1);
buf.strcat(s2);
buf.strcat(s3);
a = OpenFileWrite(buf,false);
i = 3;
fwrite(&i,4,1,a);
i = 50;
fwrite(&i,4,1,a);
if (sdf)
{
i = m_iRes[0];
fwrite(&i,4,1,a);
i = m_iRes[1];
fwrite(&i,4,1,a);
i = m_iRes[2];
fwrite(&i,4,1,a);
ff = (float)m_fMinVal[0]/100.0f;
fwrite(&ff,4,1,a);
ff = (float)m_fMaxVal[0]/100.0f;
fwrite(&ff,4,1,a);
ff = (float)m_fMinVal[1]/100.0f;
fwrite(&ff,4,1,a);
ff = (float)m_fMaxVal[1]/100.0f;
fwrite(&ff,4,1,a);
ff = (float)m_fMinVal[2]/100.0f;
fwrite(&ff,4,1,a);
ff = (float)m_fMaxVal[2]/100.0f;
fwrite(&ff,4,1,a);
} else
{
i = m_iRes[0]+2;
fwrite(&i,4,1,a);
i = m_iRes[1]+2;
fwrite(&i,4,1,a);
i = m_iRes[2]+2;
fwrite(&i,4,1,a);
ff = (float)0;
fwrite(&ff,4,1,a);
ff = (float)100;
fwrite(&ff,4,1,a);
ff = (float)0;
fwrite(&ff,4,1,a);
ff = (float)100;
fwrite(&ff,4,1,a);
ff = (float)0;
fwrite(&ff,4,1,a);
ff = (float)100;
fwrite(&ff,4,1,a);
}
if (sdf)
{
for (z=0;z m_fMaxEntry)
m_fMaxEntry = m_pBin[z*m_iResXY+z2*m_iRes[0]+z3];
if (m_pBin[z*m_iResXY+z2*m_iRes[0]+z3] < m_fMinEntry)
m_fMinEntry = m_pBin[z*m_iResXY+z2*m_iRes[0]+z3];
}
}
}
BTOUT;
}
void NormalizeBin(T mi, T ma)
{
BTIN;
int z;
T tmi, tma, d, td;
tmi = (T)99999999.0f;
tma = (T)0.0f;
for (z=0;z tma)
tma = m_pBin[z];
}
if (tma-tmi < (T)1E-20f)
tma += (T)0.00001f;
d = ma - mi;
td = tma - tmi;
for (z=0;z= m_iRes[2]))
continue;
tz = (z-pz)*(z-pz);
iz = pz*m_iResXY;
for (py=y-n;py<=y+n;py++)
{
if ((py < 0) || (py >= m_iRes[1]))
continue;
ty = (y-py)*(y-py);
iy = py*m_iRes[0];
for (px=x-n;px<=x+n;px++)
{
if ((px < 0) || (px >= m_iRes[0]))
continue;
r = 1.0/((x-px)*(x-px)+ty+tz+1.0);
a += m_pBin[iz+iy+px]*r;
b += r;
}
}
}
tbuf[z*m_iResXY+y*m_iRes[0]+x] = a / b;
}
}
}
delete[] m_pBin;
m_pBin = tbuf;
mprintf("Done.\n");
BTOUT;
}
void CopyFrom(C3DF *p)
{
BTIN;
int z;
m_fBinEntries = p->m_fBinEntries;
m_fSkipEntries = p->m_fSkipEntries;
m_iRes[0] = p->m_iRes[0];
m_iRes[1] = p->m_iRes[1];
m_iRes[2] = p->m_iRes[2];
m_iResXY = p->m_iResXY;
m_iHistogramRes = p->m_iHistogramRes;
m_fMinVal[0] = p->m_fMinVal[0];
m_fMaxVal[0] = p->m_fMaxVal[0];
m_fMinVal[1] = p->m_fMinVal[1];
m_fMaxVal[1] = p->m_fMaxVal[1];
m_fMinVal[2] = p->m_fMinVal[2];
m_fMaxVal[2] = p->m_fMaxVal[2];
m_fFac[0] = p->m_fFac[0];
m_fFac[1] = p->m_fFac[1];
m_fFac[2] = p->m_fFac[2];
m_fMinEntry = p->m_fMinEntry;
m_fMaxEntry = p->m_fMaxEntry;
try { m_pBin = new T[m_iRes[0]*m_iRes[1]*m_iRes[2]]; } catch(...) { m_pBin = NULL; }
if (m_pBin == NULL) NewException((double)m_iRes[0]*m_iRes[1]*m_iRes[2]*sizeof(T),__FILE__,__LINE__,__PRETTY_FUNCTION__);
// for (z=0;zm_pBin[z];
memcpy(m_pBin,p->m_pBin,sizeof(T)*m_iRes[0]*m_iRes[1]*m_iRes[2]);
if (m_iHistogramRes != 0)
{
try { m_pHistogram = new double[m_iHistogramRes]; } catch(...) { m_pHistogram = NULL; }
if (m_pHistogram == NULL) NewException((double)m_iHistogramRes*sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
for (z=0;zm_pHistogram[z];
}
if (p->m_sLabelX != NULL)
{
try { m_sLabelX = new char[strlen(p->m_sLabelX)+1]; } catch(...) { m_sLabelX = NULL; }
if (m_sLabelX == NULL) NewException((double)(strlen(p->m_sLabelX)+1)*sizeof(char),__FILE__,__LINE__,__PRETTY_FUNCTION__);
strcpy(m_sLabelX,p->m_sLabelX);
}
if (p->m_sLabelY != NULL)
{
try { m_sLabelY = new char[strlen(p->m_sLabelY)+1]; } catch(...) { m_sLabelY = NULL; }
if (m_sLabelY == NULL) NewException((double)(strlen(p->m_sLabelY)+1)*sizeof(char),__FILE__,__LINE__,__PRETTY_FUNCTION__);
strcpy(m_sLabelY,p->m_sLabelY);
}
if (p->m_sLabelZ != NULL)
{
try { m_sLabelZ = new char[strlen(p->m_sLabelZ)+1]; } catch(...) { m_sLabelZ = NULL; }
if (m_sLabelZ == NULL) NewException((double)(strlen(p->m_sLabelZ)+1)*sizeof(char),__FILE__,__LINE__,__PRETTY_FUNCTION__);
strcpy(m_sLabelZ,p->m_sLabelZ);
}
BTOUT;
}
void WriteCube(const char *prefix, const char *name, const char *suffix, bool sdf)
{
BTIN;
FILE *a;
int x, y, z;
// char buf[256];
CxString buf;
// strcpy(buf,prefix);
// strcat(buf,name);
// strcat(buf,suffix);
buf.strcpy(prefix);
buf.strcat(name);
buf.strcat(suffix);
a = OpenFileWrite(buf,true);
mfprintf(a,"GAUSSIAN CUBE FILE; written by TRAVIS\n");
mfprintf(a,"OUTER LOOP: X, MIDDLE LOOP: Y, INNER LOOP: Z\n");
if (sdf)
{
mfprintf(a,"1 %f %f %f\n",(m_fMinVal[0]+0.5f*(m_fMaxVal[0]-m_fMinVal[0])/m_iRes[0])/100.0/0.529177249,(m_fMinVal[1]+0.5f*(m_fMaxVal[1]-m_fMinVal[1])/m_iRes[1])/100.0/0.529177,(m_fMinVal[2]+0.5f*(m_fMaxVal[2]-m_fMinVal[2])/m_iRes[2])/100.0/0.529177);
mfprintf(a,"%d %f 0.000 0.000\n",m_iRes[0],(m_fMaxVal[0]-m_fMinVal[0])/m_iRes[0]/100.0/0.529177249);
mfprintf(a,"%d 0.000 %f 0.000\n",m_iRes[1],(m_fMaxVal[1]-m_fMinVal[1])/m_iRes[1]/100.0/0.529177249);
mfprintf(a,"%d 0.000 0.000 %f\n",m_iRes[2],(m_fMaxVal[2]-m_fMinVal[2])/m_iRes[2]/100.0/0.529177249);
} else
{
mfprintf(a,"1 0.0 0.0 0.0\n");
mfprintf(a,"%d %f 0.000 0.000\n",m_iRes[0]+2,100.0/m_iRes[0]/0.529177249);
mfprintf(a,"%d 0.000 %f 0.000\n",m_iRes[1]+2,100.0/m_iRes[1]/0.529177249);
mfprintf(a,"%d 0.000 0.000 %f\n",m_iRes[2]+2,100.0/m_iRes[2]/0.529177249);
}
mfprintf(a,"0 0 0 0 0\n");
if (sdf)
{
for (x=0;x= rz)
{
iz = 0;
iy++;
if (iy >= ry)
{
iy = 0;
ix++;
if (verbose)
if (fmod(ix,rx/60.0) < 1.0)
mprintf(WHITE,"#");
}
}
if (ix == rx)
break;
p++;
goto _next;
}
if (feof(a))
{
eprintf("Unexpected end of cube file stream.\n");
abort();
}
if (verbose)
{
mprintf(WHITE,"]");
mprintf(" done.\n");
mprintf(" Sum is %f, equals %f electrons.\n",su,su*(g_fBoxX/100.0/0.529177249/rx)*(g_fBoxY/100.0/0.529177249/ry)*(g_fBoxZ/100.0/0.529177249/rz));
}
BTOUT;
}
void ReadCubeData(FILE *a, bool verbose)
{
BTIN;
int ix, iy, iz;
char buf[256], *p, *q;
T su, tf;
if (verbose)
{
mprintf(" Reading cube file (resolution %d x %d x %d)...\n",m_iRes[0],m_iRes[1],m_iRes[2]);
mprintf(WHITE," [");
}
ix = 0;
iy = 0;
iz = 0;
su = 0;
while (!feof(a))
{
_read:
fgets(buf,256,a);
if (feof(a))
break;
p = buf;
_next:
while (*p == ' ')
p++;
q = p;
while ((*p != ' ') && (*p != '\n') && (*p != 0))
p++;
if ((p-q) < 8)
goto _read;
*p = 0;
tf = (T)atof(q);
m_pBin[iz*m_iResXY+iy*m_iRes[0]+ix] = tf;
if (verbose)
su += tf;
iz += g_iCubeZStride;
if (iz >= m_iRes[2] + g_iCubeZMismatch) {
iz = 0;
iy += g_iCubeYStride;
if (iy >= m_iRes[1] + g_iCubeYMismatch) {
iy = 0;
ix += g_iCubeXStride;
if (verbose)
if (fmod(ix,m_iRes[0]/60.0) < 1.0)
mprintf(WHITE,"#");
}
}
if (ix == m_iRes[0] + g_iCubeXMismatch)
break;
// iz++;
// if (iz >= m_iRes[2])
// {
// iz = 0;
// iy++;
// if (iy >= m_iRes[1])
// {
// iy = 0;
// ix++;
// if (verbose)
// if (fmod(ix,m_iRes[0]/60.0) < 1.0)
// mprintf(WHITE,"#");
// }
// }
//
// if (ix == m_iRes[0])
// break;
p++;
goto _next;
}
if (g_iCubeXStride > 1) {
int i;
for (i = 0; i < m_iRes[2]; i += g_iCubeZStride) {
int j;
for (j = 0; j < m_iRes[1]; j += g_iCubeYStride) {
int k;
for (k = 0; k < m_iRes[0] - g_iCubeXStride; k += g_iCubeXStride) {
int l;
for (l = 1; l < g_iCubeXStride; l++) {
m_pBin[i*m_iResXY + j*m_iRes[0] + k + l] = m_pBin[i*m_iResXY + j*m_iRes[0] + k] * (g_iCubeXStride - l) / g_iCubeXStride + m_pBin[i*m_iResXY + j*m_iRes[0] + k + g_iCubeXStride] * l / g_iCubeXStride;
}
}
for (k = 1; k < g_iCubeXStride - g_iCubeXMismatch; k++) {
m_pBin[i*m_iResXY + j*m_iRes[0] + m_iRes[0] - g_iCubeXStride + g_iCubeXMismatch + k] = m_pBin[i*m_iResXY + j*m_iRes[0] + m_iRes[0] - g_iCubeXStride + g_iCubeXMismatch] * (g_iCubeXStride - g_iCubeXMismatch - k) / (g_iCubeXStride - g_iCubeXMismatch) + m_pBin[i*m_iResXY + j*m_iRes[0]] * k / (g_iCubeXStride - g_iCubeXMismatch);
}
}
}
}
if (g_iCubeYStride > 1) {
int i;
for (i = 0; i < m_iRes[2]; i += g_iCubeZStride) {
int j;
for (j = 0; j < m_iRes[0]; j++) {
int k;
for (k = 0; k < m_iRes[1] - g_iCubeYStride; k += g_iCubeYStride) {
int l;
for (l = 1; l < g_iCubeYStride; l++) {
m_pBin[i*m_iResXY + (k + l)*m_iRes[0] + j] = m_pBin[i*m_iResXY + k*m_iRes[0] + j] * (g_iCubeYStride - l) / g_iCubeYStride + m_pBin[i*m_iResXY + (k + g_iCubeYStride)*m_iRes[0] + j] * l / g_iCubeYStride;
}
}
for (k = 1; k < g_iCubeYStride - g_iCubeYMismatch; k++) {
m_pBin[i*m_iResXY + (m_iRes[1] - g_iCubeYStride + g_iCubeYMismatch + k)*m_iRes[0] + j] = m_pBin[i*m_iResXY + (m_iRes[1] - g_iCubeYStride + g_iCubeYMismatch)*m_iRes[0] + j] * (g_iCubeYStride - g_iCubeYMismatch - k) / (g_iCubeYStride - g_iCubeYMismatch) + m_pBin[i*m_iResXY + j] * k / (g_iCubeYStride - g_iCubeYMismatch);
}
}
}
}
if (g_iCubeZStride > 1) {
int i;
for (i = 0; i < m_iRes[1]; i++) {
int j;
for (j = 0; j < m_iRes[0]; j++) {
int k;
for (k = 0; k < m_iRes[2] - g_iCubeZStride; k += g_iCubeZStride) {
int l;
for (l = 1; l < g_iCubeZStride; l++) {
m_pBin[(k + l)*m_iResXY + i*m_iRes[0] + j] = m_pBin[k*m_iResXY + i*m_iRes[0] + j] * (g_iCubeZStride - l) / g_iCubeZStride + m_pBin[(k + g_iCubeZStride)*m_iResXY + i*m_iRes[0] + j] * l / g_iCubeZStride;
}
}
for (k = 1; k < g_iCubeZStride - g_iCubeZMismatch; k++) {
m_pBin[(m_iRes[2] - g_iCubeZStride + g_iCubeZMismatch + k)*m_iResXY + i*m_iRes[0] + j] = m_pBin[(m_iRes[2] - g_iCubeZStride + g_iCubeZMismatch)*m_iResXY + i*m_iRes[0] + j] * (g_iCubeZStride - g_iCubeZMismatch - k) / (g_iCubeZStride - g_iCubeZMismatch) + m_pBin[i*m_iRes[0] + j] * k / (g_iCubeZStride - g_iCubeZMismatch);
}
}
}
}
if (feof(a))
{
eprintf("Unexpected end of cube file stream.\n");
abort();
}
if (verbose)
{
mprintf(WHITE,"]");
mprintf(" done.\n");
// mprintf(" Sum is %f, equals %f electrons.\n",su,su*(g_fBoxX/100.0/0.529177249/m_iRes[0])*(g_fBoxY/100.0/0.529177249/m_iRes[1])*(g_fBoxZ/100.0/0.529177249/m_iRes[2]));
mprintf(" Sum is %f, equals %f electrons.\n",su,su*g_fCubeXStep*g_fCubeYStep*g_fCubeZStep);
}
BTOUT;
}
void ReadCube(CxMemFile *mf, bool verbose, bool create)
{
BTIN;
int ac, rx, ry, rz, z, ix, iy, iz;
char buf[256], *p, *q;
T su, tf;
mf->Seek(0);
mf->fgets(buf,256);
mf->fgets(buf,256);
mf->fgets(buf,256);
p = buf;
while (*p == ' ')
p++;
while (*p != ' ')
p++;
*p = 0;
ac = atoi(buf);
mf->fgets(buf,256);
p = buf;
while (*p == ' ')
p++;
while (*p != ' ')
p++;
*p = 0;
rx = atoi(buf);
mf->fgets(buf,256);
p = buf;
while (*p == ' ')
p++;
while (*p != ' ')
p++;
*p = 0;
ry = atoi(buf);
mf->fgets(buf,256);
p = buf;
while (*p == ' ')
p++;
while (*p != ' ')
p++;
*p = 0;
rz = atoi(buf);
for (z=0;zfgets(buf,256);
if (mf->Eof())
{
eprintf("Unexpected end of cube file stream.\n");
abort();
}
if (create)
{
m_iRes[0] = rx;
m_iRes[1] = ry;
m_iRes[2] = rz;
m_fMinVal[0] = 0;
m_fMaxVal[0] = g_fBoxX;
m_fMinVal[1] = 0;
m_fMaxVal[1] = g_fBoxY;
m_fMinVal[2] = 0;
m_fMaxVal[2] = g_fBoxZ;
Create();
mprintf("\n");
} else
{
if ((rx != m_iRes[0]) || (ry != m_iRes[1]) || (rz != m_iRes[2]))
{
eprintf("Cube file dimension mismatch (%d-%d, %d-%d, %d-%d).\n",rx,m_iRes[0],ry,m_iRes[1],rz,m_iRes[2]);
abort();
}
for (z=0;zEof())
{
_read:
mf->fgets(buf,256);
if (mf->Eof())
break;
p = buf;
_next:
while (*p == ' ')
p++;
q = p;
while ((*p != ' ') && (*p != '\n') && (*p != 0))
p++;
if ((p-q) < 8)
goto _read;
*p = 0;
tf = (T)atof(q);
m_pBin[iz*m_iResXY+iy*m_iRes[0]+ix] = tf;
if (verbose)
su += tf;
iz++;
if (iz >= rz)
{
iz = 0;
iy++;
if (iy >= ry)
{
iy = 0;
ix++;
if (verbose)
if (fmod(ix,rx/60.0) < 1.0)
mprintf(WHITE,"#");
}
}
if (ix == rx)
break;
p++;
goto _next;
}
if (mf->Eof())
{
eprintf("Unexpected end of cube file stream.\n");
abort();
}
if (verbose)
{
mprintf(WHITE,"]");
mprintf(" done.\n");
mprintf(" Sum is %f, equals %f electrons.\n",su,su*(g_fBoxX/100.0/0.529177249/rx)*(g_fBoxY/100.0/0.529177249/ry)*(g_fBoxZ/100.0/0.529177249/rz));
}
BTOUT;
}
void ReadCubeData(CxMemFile *mf, bool verbose)
{
BTIN;
int ix, iy, iz;
char buf[256], *p, *q;
T su, tf;
if (verbose)
{
mprintf(" Reading cube file (resolution %d x %d x %d)...\n",m_iRes[0],m_iRes[1],m_iRes[2]);
mprintf(WHITE," [");
}
ix = 0;
iy = 0;
iz = 0;
su = 0;
while (!mf->Eof())
{
_read:
mf->fgets(buf,256);
if (mf->Eof())
break;
p = buf;
_next:
while (*p == ' ')
p++;
q = p;
while ((*p != ' ') && (*p != '\n') && (*p != 0))
p++;
if ((p-q) < 8)
goto _read;
*p = 0;
tf = (T)atof(q);
m_pBin[iz*m_iResXY+iy*m_iRes[0]+ix] = tf;
if (verbose)
su += tf;
iz += g_iCubeZStride;
if (iz >= m_iRes[2] + g_iCubeZMismatch) {
iz = 0;
iy += g_iCubeYStride;
if (iy >= m_iRes[1] + g_iCubeYMismatch) {
iy = 0;
ix += g_iCubeXStride;
if (verbose)
if (fmod(ix,m_iRes[0]/60.0) < 1.0)
mprintf(WHITE,"#");
}
}
if (ix == m_iRes[0] + g_iCubeXMismatch)
break;
// iz++;
// if (iz >= m_iRes[2])
// {
// iz = 0;
// iy++;
// if (iy >= m_iRes[1])
// {
// iy = 0;
// ix++;
// if (verbose)
// if (fmod(ix,m_iRes[0]/60.0) < 1.0)
// mprintf(WHITE,"#");
// }
// }
//
// if (ix == m_iRes[0])
// break;
p++;
goto _next;
}
if (g_iCubeXStride > 1) {
int i;
for (i = 0; i < m_iRes[2]; i += g_iCubeZStride) {
int j;
for (j = 0; j < m_iRes[1]; j += g_iCubeYStride) {
int k;
for (k = 0; k < m_iRes[0] - g_iCubeXStride; k += g_iCubeXStride) {
int l;
for (l = 1; l < g_iCubeXStride; l++) {
m_pBin[i*m_iResXY + j*m_iRes[0] + k + l] = m_pBin[i*m_iResXY + j*m_iRes[0] + k] * (g_iCubeXStride - l) / g_iCubeXStride + m_pBin[i*m_iResXY + j*m_iRes[0] + k + g_iCubeXStride] * l / g_iCubeXStride;
}
}
for (k = 1; k < g_iCubeXStride - g_iCubeXMismatch; k++) {
m_pBin[i*m_iResXY + j*m_iRes[0] + m_iRes[0] - g_iCubeXStride + g_iCubeXMismatch + k] = m_pBin[i*m_iResXY + j*m_iRes[0] + m_iRes[0] - g_iCubeXStride + g_iCubeXMismatch] * (g_iCubeXStride - g_iCubeXMismatch - k) / (g_iCubeXStride - g_iCubeXMismatch) + m_pBin[i*m_iResXY + j*m_iRes[0]] * k / (g_iCubeXStride - g_iCubeXMismatch);
}
}
}
}
if (g_iCubeYStride > 1) {
int i;
for (i = 0; i < m_iRes[2]; i += g_iCubeZStride) {
int j;
for (j = 0; j < m_iRes[0]; j++) {
int k;
for (k = 0; k < m_iRes[1] - g_iCubeYStride; k += g_iCubeYStride) {
int l;
for (l = 1; l < g_iCubeYStride; l++) {
m_pBin[i*m_iResXY + (k + l)*m_iRes[0] + j] = m_pBin[i*m_iResXY + k*m_iRes[0] + j] * (g_iCubeYStride - l) / g_iCubeYStride + m_pBin[i*m_iResXY + (k + g_iCubeYStride)*m_iRes[0] + j] * l / g_iCubeYStride;
}
}
for (k = 1; k < g_iCubeYStride - g_iCubeYMismatch; k++) {
m_pBin[i*m_iResXY + (m_iRes[1] - g_iCubeYStride + g_iCubeYMismatch + k)*m_iRes[0] + j] = m_pBin[i*m_iResXY + (m_iRes[1] - g_iCubeYStride + g_iCubeYMismatch)*m_iRes[0] + j] * (g_iCubeYStride - g_iCubeYMismatch - k) / (g_iCubeYStride - g_iCubeYMismatch) + m_pBin[i*m_iResXY + j] * k / (g_iCubeYStride - g_iCubeYMismatch);
}
}
}
}
if (g_iCubeZStride > 1) {
int i;
for (i = 0; i < m_iRes[1]; i++) {
int j;
for (j = 0; j < m_iRes[0]; j++) {
int k;
for (k = 0; k < m_iRes[2] - g_iCubeZStride; k += g_iCubeZStride) {
int l;
for (l = 1; l < g_iCubeZStride; l++) {
m_pBin[(k + l)*m_iResXY + i*m_iRes[0] + j] = m_pBin[k*m_iResXY + i*m_iRes[0] + j] * (g_iCubeZStride - l) / g_iCubeZStride + m_pBin[(k + g_iCubeZStride)*m_iResXY + i*m_iRes[0] + j] * l / g_iCubeZStride;
}
}
for (k = 1; k < g_iCubeZStride - g_iCubeZMismatch; k++) {
m_pBin[(m_iRes[2] - g_iCubeZStride + g_iCubeZMismatch + k)*m_iResXY + i*m_iRes[0] + j] = m_pBin[(m_iRes[2] - g_iCubeZStride + g_iCubeZMismatch)*m_iResXY + i*m_iRes[0] + j] * (g_iCubeZStride - g_iCubeZMismatch - k) / (g_iCubeZStride - g_iCubeZMismatch) + m_pBin[i*m_iRes[0] + j] * k / (g_iCubeZStride - g_iCubeZMismatch);
}
}
}
}
if (mf->Eof())
{
eprintf("Unexpected end of cube file stream.\n");
abort();
}
if (verbose)
{
mprintf(WHITE,"]");
mprintf(" done.\n");
// mprintf(" Sum is %f, equals %f electrons.\n",su,su*(g_fBoxX/100.0/0.529177249/m_iRes[0])*(g_fBoxY/100.0/0.529177249/m_iRes[1])*(g_fBoxZ/100.0/0.529177249/m_iRes[2]));
mprintf(" Sum is %f, equals %f electrons.\n",su,su*g_fCubeXStep*g_fCubeYStep*g_fCubeZStep);
}
BTOUT;
}
void MultiplyBin(T d)
{
int z;
for (z=0;zm_iRes[0] = m_iRes[1];
cdf->m_fMinVal[0] = m_fMinVal[1];
cdf->m_fMaxVal[0] = m_fMaxVal[1];
cdf->SetLabelX(m_sLabelY);
cdf->m_iRes[1] = m_iRes[2];
cdf->m_fMinVal[1] = m_fMinVal[2];
cdf->m_fMaxVal[1] = m_fMaxVal[2];
cdf->SetLabelY(m_sLabelZ);
cdf->SetLabelZ("Occurence");
cdf->Create();
cdf->m_iSmoothGrade = 0;
for (i3=0;i3m_pBin[i3*m_iRes[1]+i2] += m_pBin[i3*m_iResXY+i2*m_iRes[0]+i1];
}
}
}
cdf->CalcMaxEntry();
} else if (axis == 1)
{
cdf->m_iRes[0] = m_iRes[0];
cdf->m_fMinVal[0] = m_fMinVal[0];
cdf->m_fMaxVal[0] = m_fMaxVal[0];
cdf->SetLabelX(m_sLabelX);
cdf->m_iRes[1] = m_iRes[2];
cdf->m_fMinVal[1] = m_fMinVal[2];
cdf->m_fMaxVal[1] = m_fMaxVal[2];
cdf->SetLabelY(m_sLabelZ);
cdf->SetLabelZ("Occurence");
cdf->Create();
cdf->m_iSmoothGrade = 0;
for (i3=0;i3m_pBin[i3*m_iRes[0]+i1] += m_pBin[i3*m_iResXY+i2*m_iRes[0]+i1];
}
}
}
cdf->CalcMaxEntry();
} else if (axis == 2)
{
cdf->m_iRes[0] = m_iRes[0];
cdf->m_fMinVal[0] = m_fMinVal[0];
cdf->m_fMaxVal[0] = m_fMaxVal[0];
cdf->SetLabelX(m_sLabelX);
cdf->m_iRes[1] = m_iRes[1];
cdf->m_fMinVal[1] = m_fMinVal[1];
cdf->m_fMaxVal[1] = m_fMaxVal[1];
cdf->SetLabelY(m_sLabelY);
cdf->SetLabelZ("Occurence");
cdf->Create();
cdf->m_iSmoothGrade = 0;
for (i1=0;i1m_pBin[i2*m_iRes[0]+i1] += m_pBin[i3*m_iResXY+i2*m_iRes[0]+i1];
}
}
}
cdf->CalcMaxEntry();
}
}
void Clear()
{
int z;
for (z=0;z.
*****************************************************************************/
#include "acf.h"
#include "travis.h"
#include "maintools.h"
CACF::CACF()
{
BTIN;
m_pData = NULL;
m_pCounter = NULL;
m_iShowMol = -1;
// m_b2ndDerivative = false;
m_oaCache.SetName("CACF::m_oaCache");
m_oaCCRMatrix.SetName("CACF::m_oaCCRMatrix");
BTOUT;
}
CACF::~CACF()
{
BTIN;
if (m_pData != NULL)
delete[] m_pData;
if (m_pCounter != NULL)
delete[] m_pCounter;
BTOUT;
}
void CACF::Create()
{
BTIN;
int z;
if (m_pData != NULL)
{
delete[] m_pData;
delete[] m_pCounter;
}
mprintf(" ACF: Trying to reserve %s of memory...\n",FormatBytes((double)m_iSize*sizeof(double)+(double)m_iSize*sizeof(long)));
try { m_pData = new double[m_iSize]; } catch(...) { m_pData = NULL; }
if (m_pData == NULL) NewException((double)m_iSize*sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
try { m_pCounter = new unsigned long[m_iSize]; } catch(...) { m_pCounter = NULL; }
if (m_pCounter == NULL) NewException((double)m_iSize*sizeof(unsigned long),__FILE__,__LINE__,__PRETTY_FUNCTION__);
for (z=0;zm_iSize = m_iSize;
m_pSpectrum->m_fWaveNumber = m_fSpecWaveNumber;
}
BTOUT;
}
void CACF::Normalize()
{
BTIN;
double d;
int z;
if (m_pData[0] < 1E-20f)
return;
d = m_pCounter[0] / m_pData[0];
for (z=0;zm_pInput,m_pData,sizeof(float)*(m_iSize/m_iStride));
/* if (m_bMirror)
{
for (z=0;z<(m_iSize+m_iZeroPadding)*2;z++)
{
fft->m_pInput[z*2] = 0;
fft->m_pInput[z*2+1] = 0;
}
for (z=0;zm_pInput[(m_iSize+m_iZeroPadding+z)*2] = (float)m_pData[z];
fft->m_pInput[(m_iSize+m_iZeroPadding+z)*2+1] = 0;
fft->m_pInput[(m_iSize+m_iZeroPadding-z)*2] = (float)m_pData[z];
fft->m_pInput[(m_iSize+m_iZeroPadding-z)*2+1] = 0;
}
} else
{
for (z=0;zm_pInput[z*2] = 0;
fft->m_pInput[z*2+1] = 0;
}*/
/******** MT Neu ************/
/* for(z = 0; z < m_iZeroPadding / 2; z++)
{
fft->m_pInput[z * 2] = 0.0f;
fft->m_pInput[z * 2 + 1] = 0.0f;
}
for(z = 0; z < m_iSize; z++)
{
fft->m_pInput[(m_iZeroPadding / 2 + z) * 2] = (float)m_pData[z];
fft->m_pInput[(m_iZeroPadding / 2 + z) * 2 + 1] = 0.0f;
}
for(z = 0; z < m_iZeroPadding / 2; z++)
{
fft->m_pInput[(m_iZeroPadding / 2 + m_iSize + z) * 2] = 0.0f;
fft->m_pInput[(m_iZeroPadding / 2 + m_iSize + z) * 2 + 1] = 0.0f;
}*/
/******** MT Neu ************/
for(z = 0; z < m_iSize/2; z++)
{
fft->m_pInput[z * 2] = (float)m_pData[z];
fft->m_pInput[z * 2 + 1] = 0.0f;
}
for(z = 0; z < m_iZeroPadding; z++)
{
fft->m_pInput[(m_iSize/2 + z) * 2] = 0.0f;
fft->m_pInput[(m_iSize/2 + z) * 2 + 1] = 0.0f;
}
for(z = 0; z < m_iSize/2; z++)
{
fft->m_pInput[(m_iSize/2 + m_iZeroPadding + z) * 2] = (float)m_pData[m_iSize/2 + z];
fft->m_pInput[(m_iSize/2 + m_iZeroPadding + z) * 2 + 1] = 0.0f;
}
/******** MB Alt ************/
/* for (z=0;zm_pInput[z*2] = (float)m_pData[z];
fft->m_pInput[z*2+1] = 0;
}
for (z=m_iSize;zm_pInput[z*2] = 0;
fft->m_pInput[z*2+1] = 0;
}*/
// }
fft->DoFFT();
// m_pSpectrum = new CSpectrum();
// if (m_bMirror)
// m_pSpectrum->Create((m_iSize+m_iZeroPadding)*2);
/* else */ m_pSpectrum->Create(m_iSize+m_iZeroPadding);
m_pSpectrum->FromComplex((float*)fft->m_pOutput);
BTOUT;
}
void CACF::Parse()
{
BTIN;
// char buf[256];
CxString buf;
int ti, z;
double tf;
CFFT tfft;
if (m_iShowMol != -1)
{
_atoms:
mprintf(" Which atoms to observe in %s (e.g. \"C1,C3-5,H\")? [all] ",((CMolecule*)g_oaMolecules[m_iShowMol])->m_sName);
inpprintf("! Which atoms to observe (e.g. \"C1,C3-5,H\")? [all]\n");
myget(&buf);
if (buf.GetLength() == 0)
{
m_oAtoms.AddAllAtoms((CMolecule*)g_oaMolecules[m_iShowMol],false);
} else
{
if (!m_oAtoms.ParseAtoms((CMolecule*)g_oaMolecules[m_iShowMol],buf))
{
eprintf("Wrong input.\n");
inpprintf("! Wrong input.\n");
goto _atoms;
}
}
m_iShowAtomGes = m_oAtoms.m_iAtomGes;
} else
{
m_iShowAtomGes = 0;
for (z=0;zm_pElement->m_fRadius == 0)
{
m_bExcludeR0 = AskYesNo(" Neglect atoms excluded from system (e.g. wannier centers) from VACF (y/n)? [yes] ",true);
mprintf("\n");
goto _r0done;
}
}
m_bExcludeR0 = false;
mprintf(" Observing all atoms in the system.\n\n");
_r0done:;
}
//_acfdepth:
mprintf(WHITE," Hint: ");
mprintf("The resolution of the ACF may never be higher than the number of processed steps.\n");
mprintf(" Suggested is 75 percent of the processed steps, but not more than approx. 16384.\n\n");
if (g_iTrajSteps != -1)
ti = (int(g_iTrajSteps*0.75)<5120)?int(g_iTrajSteps*0.75):4096;
else ti = 4096;
m_iSize = AskUnsignedInteger(" Enter the resolution (=depth) of the velocity ACF (in time steps): [%d] ",ti,ti);
if (g_bPowerSpec)
mprintf("\n This corresponds to a spectral resolution of %.4f cm^-1.\n",33356.41/g_fTimestepLength/2.0/m_iSize);
// if (m_iSize*g_iGesVirtAtomCount*12.0f*sizeof(double)/1024.0f/1024.0f >= 10.0f)
// if (!AskYesNo("\nThis needs about %.0f MB Memory. Is this OK (y/n)? [yes] ",true,m_iSize*g_iGesVirtAtomCount*4.0f*sizeof(double)/1024.0f/1024.0f))
// goto _acfdepth;
if (g_bACFFFT)
{
ti = CalcFFTSize(m_iSize,false);
if (m_iSize != ti)
{
mprintf(WHITE," The next \"fast\" size for FFT is %d. Using this instead of %d as size.\n\n",ti,m_iSize);
m_iSize = ti;
}
}
// m_iStride = AskUnsignedInteger(" Take every n-th time step for the Velocity ACF? [1] ",1);
m_bDerivative = AskYesNo(" Derive the velocity before autocorrelating (y/n)? [no] ",false);
m_bMassWeight = AskYesNo(" Weight the autocorrelation functions by atomic mass (y/n)? [yes] ",true);
m_bWindowFunction = AskYesNo(" Apply window function (Cos^2) to Autocorrelation function (y/n)? [yes] ",true);
// m_bSpectrum = AskYesNo(" Also calculate power spectrum (= Fourier Transform of velocity ACF) (y/n)? [yes] ",true);
m_bSpectrum = g_bPowerSpec;
if (m_bSpectrum)
{
tf = 33356.41 / g_fTimestepLength / 2.0;
mprintf("\n A time step length of %.1f fs allows a spectral range up to %.1f cm^-1.\n\n",g_fTimestepLength,tf);
m_fSpecWaveNumber = AskRangeFloat(" Calculate spectrum up to which wave number (cm^-1)? [%.1f cm^-1] ",0,tf,(tf<5000.0)?tf:5000.0,(tf<5000.0)?tf:5000.0);
m_iMirror = AskUnsignedInteger(" No mirroring (0), short-time enhancing (1) or long-time enhancing (2)? [1] ",1);
m_iZeroPadding = AskUnsignedInteger(" Zero Padding: How many zeros to insert? [%d] ",m_iSize*3,m_iSize*3);
ti = CalcFFTSize(m_iSize+m_iZeroPadding,false);
if (m_iSize+m_iZeroPadding != ti)
{
mprintf(WHITE," The next \"fast\" size for FFT is %d. Using %d zeros for zero padding.\n\n",ti,ti-m_iSize);
m_iZeroPadding = ti-m_iSize;
}
m_iZeroPadding0 = m_iZeroPadding;
mprintf(" Zero padding increases the spectral resolution to %.4f cm^-1.\n\n",33356.41/g_fTimestepLength/2.0/(m_iSize+m_iZeroPadding));
m_bACF_DB = AskYesNo(" Convert intensity axis of spectrum to decibel (y/n)? [no] ",false);
if (g_bAdvanced2)
m_bDecomposeModes = AskYesNo(" Decompose power spectrum into normal modes (y/n)? [no] ",false);
else m_bDecomposeModes = false;
}
BuildName();
BTOUT;
}
void CACF::BuildName()
{
BTIN;
// char tmp[32768];
CxString tmp;
if (m_iShowMol == -1)
tmp.sprintf("global");
else tmp.sprintf("%s_%s",((CMolecule*)g_oaMolecules[m_iShowMol])->m_sName,m_oAtoms.m_sName);
try { m_sName = new char[strlen(tmp)+1]; } catch(...) { m_sName = NULL; }
if (m_sName == NULL) NewException((double)(strlen(tmp)+1)*sizeof(char),__FILE__,__LINE__,__PRETTY_FUNCTION__);
strcpy(m_sName,tmp);
BTOUT;
}
void CACF::BuildAtomList(CSingleMolecule *obs, CxIntArray *vec)
{
BXIN;
int z1t, z1a;
CxIntArray *a1;
vec->RemoveAll_KeepSize();
for (z1t=0;z1tGetSize();z1a++)
vec->Add(((CxIntArray*)obs->m_oaAtomOffset[m_oAtoms.m_baAtomType[z1t]])->GetAt(a1->GetAt(z1a)));
}
BXOUT;
}
void CACF::NormalizeCached()
{
BTIN;
int z;
for (z=1;z.
*****************************************************************************/
#ifndef ACF_H
#define ACF_H
#include "xobject.h"
#include "backtrace.h"
#include "spectrum.h"
#include "fft.h"
#include "atomgroup.h"
#include "xintarray.h"
class CSingleMolecule;
class CACF : public CxObject
{
public:
bool m_bExcludeR0;
// bool m_b2ndDerivative;
int m_iDerivative;
bool m_bDerivative;
void Mirror(int i);
int m_iShowAtomGes;
void BuildAtomList(CSingleMolecule *obs, CxIntArray *vec);
CAtomGroup m_oAtoms;
int m_iShowMol;
void BuildName();
CACF();
~CACF();
void Window();
void WriteACF(const char *pre, const char *s, const char *post);
void Normalize();
void NormalizeCached();
void Multiply(double f);
void MultiplyCached(double f);
void Create();
void Transform(CFFT *fft);
void Parse();
char* m_sName;
double *m_pData;
unsigned long *m_pCounter;
int m_iSize;
CSpectrum *m_pSpectrum;
// int m_iStride;
bool m_bWindowFunction;
bool m_bSpectrum;
bool m_bMassWeight;
float m_fSpecWaveNumber;
int m_iZeroPadding;
int m_iZeroPadding0;
int m_iMirror;
bool m_bACF_DB;
CxObArray m_oaCache;
bool m_bDecomposeModes;
int m_iParticles;
CxObArray m_oaCCRMatrix;
};
#endif
travis-src-151108/src/aggregate.h 777 0 0 2701 12617464576 11656 0 /*****************************************************************************
TRAVIS - Trajectory Analyzer and Visualizer
http://www.travis-analyzer.de/
Copyright (c) 2009-2015 Martin Brehm
2012-2015 Martin Thomas
This file written by Martin Brehm.
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see .
*****************************************************************************/
#ifndef AGGREGATE_H
#define AGGREGATE_H
#include "xobject.h"
#include "xvector3.h"
#include "xintarray.h"
class CAggregate : public CxObject
{
public:
CxIntArray m_laLifeIntervals;
CAggregate() { }
~CAggregate() { }
int m_iSingleMol2;
CxVector3 m_vStart;
CxVector3 m_vFirstStart;
CxFloatArray m_faTempTrace;
unsigned long m_iStart;
unsigned long m_iFirstStart;
CxVector3 m_vEnd;
signed long m_iEnd;
bool m_bStillAlive;
};
#endif
travis-src-151108/src/analysis.h 777 0 0 2620 12617464601 11540 0 /*****************************************************************************
TRAVIS - Trajectory Analyzer and Visualizer
http://www.travis-analyzer.de/
Copyright (c) 2009-2015 Martin Brehm
2012-2015 Martin Thomas
This file written by Martin Brehm.
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see .
*****************************************************************************/
#ifndef ANALYSIS_H
#define ANALYSIS_H
#include "backtrace.h"
#include "xobject.h"
class CAnalysis : public CxObject
{
public:
CAnalysis()
{
m_sAbbrev = NULL;
m_sName = NULL;
}
~CAnalysis()
{
if (m_sAbbrev != NULL)
{
delete[] m_sAbbrev;
m_sAbbrev = NULL;
}
if (m_sName != NULL)
{
delete[] m_sName;
m_sName = NULL;
}
}
char* m_sAbbrev;
char* m_sName;
};
#endif
travis-src-151108/src/analysisgroup.cpp 777 0 0 2403 12617464444 13154 0 /*****************************************************************************
TRAVIS - Trajectory Analyzer and Visualizer
http://www.travis-analyzer.de/
Copyright (c) 2009-2015 Martin Brehm
2012-2015 Martin Thomas
This file written by Martin Brehm.
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see .
*****************************************************************************/
#include "analysisgroup.h"
CAnalysisGroup::CAnalysisGroup()
{
m_sGroupName = NULL;
m_oaAnalyses.SetName("CAnalysisGroup::m_oaAnalyses");
}
CAnalysisGroup::~CAnalysisGroup()
{
if (m_sGroupName != NULL)
{
delete[] m_sGroupName;
m_sGroupName = NULL;
}
}
travis-src-151108/src/analysisgroup.h 777 0 0 2433 12617464611 12620 0 /*****************************************************************************
TRAVIS - Trajectory Analyzer and Visualizer
http://www.travis-analyzer.de/
Copyright (c) 2009-2015 Martin Brehm
2012-2015 Martin Thomas
This file written by Martin Brehm.
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see .
*****************************************************************************/
#ifndef ANALYSISGROUP_H
#define ANALYSISGROUP_H
#include "backtrace.h"
#include "xobject.h"
#include "xobarray.h"
#include "analysis.h"
class CAnalysisGroup : public CxObject
{
public:
CAnalysisGroup();
~CAnalysisGroup();
char* m_sGroupName;
CxObArray m_oaAnalyses;
};
#endif
travis-src-151108/src/asciiart.cpp 777 0 0 22504 12617464460 12075 0 /*****************************************************************************
TRAVIS - Trajectory Analyzer and Visualizer
http://www.travis-analyzer.de/
Copyright (c) 2009-2015 Martin Brehm
2012-2015 Martin Thomas
This file written by Martin Brehm.
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see .
*****************************************************************************/
#include "asciiart.h"
CAsciiArt::CAsciiArt()
{
BTIN;
m_iPosX = -1;
m_iPosY = -1;
m_iSelectedPiece = -1;
m_oaAsciiPieces.SetName("CAsciiArt::m_oaAsciiPieces");
AddPiece(" , \n\
,::.::::. / `. \n\
;:: `. ( ,--. \n\
,; : _,--'\"\\/\"\"-.\\_ \n\
,: `./ ,---./( O )) `; \n\
; `. _,' ( `-' ) /_. \n\
; : ,' \\ , (o\\\\ \n\
; : \\ \\-. -.__--' \\' ) \n\
; ; /\\ ( `-._`-._ \\/ \n\
';, ; : | -.`._'\\ `. \n\
; ; : `-.,-.. ) \\'\\ ^. \n\
; ; `.__ )))\\ ) (`.\\ \\ \n\
; ; `-`///(, \\ \\ \\) ,ooo. \n\
;,; ; `` ))))_;'( 88888p \n\
; ; ((-='--',-,Y8888' \n\
; : ; ,:'-' `\"' \n\
; ` ; | \n\
; (_ __ _,-' \n\
`---. ;\"(,-' / ____ \n\
-hrr- \\ (__/\\\\_`-.-. _____/ \n\
,(( '/\\/\\/\\`-;;)) ______// \n\
((\\''/\\/\\/\\/\\/\\/`/\\ _____/ ____/ \n\
/'/\\/\\/\\/\\/\\/\\/\\/\\/) __/ _____/ \n\
(\\/\\/\\/\\/\\/\\/\\/\\/\\_/ _/ ___/ \n\
`-|\"\"--\"-.___,--'|-'__/ \n\
| | / \n\
| __,--' \n\
_\\,----\"\"'");
AddPiece(" ,--\"`-.-._ \n\
,' ,.:::::. `. \n\
| ;' `:: | \n\
,--,-, .::::..;',' \n\
,' ,' \"\" ,'_ \n\
'-)\",'o \"_\\ \n\
_,' \"\"' .::. .:o; \n\
; :::' ; \n\
; `::; ; \n\
: (_;_ ;:: ;\\ \n\
; / ;::. ; \\ \n\
/ / ,:' ;:: \\ \n\
__|__/_ /:: ; \\ ` \n\
_,-' `-<::'___ ;| \\ \\ \n\
,-' _,-\"\"\";-._`.(__ `. ;| \\ | ____ \n\
( ,--'__,--' |`-`(@) \\( `. `. ,-' `-. \n\
\\___.-' \\ |::. \\ : `. `./,-'\"\"`. \\ \n\
\\ |::. ) : .-. `-._ ' `--.--' ) \n\
\\ .-`.:' / : / `-.__ __,-' \n\
-hrr- ) `.' ; / `\"' \n\
( `' ,\\ , ---.( \n\
,' --- `:`--' : : \\ \n\
( : : ; `--`--`-' \n\
`-`--`--' ");
AddPiece(" ,--.\"\"\n\
__,----( o )) \n\
,'--. , ( \n\
-\"\",:-( o ),-'/ ; \n\
( o) `o _,'\\ / ;( \n\
`-;_-<'\\_|-'/ ' ) \n\
`.`-.__/ ' | \n\
\\`. `. .__, ; \n\
)_;--. \\` | \n\
/'(__,-: ) ; \n\
;' (_,-: _,:: .| \n\
; ( , ) _,':::' ,; \n\
; )-,;' `:' .:: \n\
| `' ; `:::\\ \n\
: ,' ' `:\\ \n\
;: ' _,-': .' `-. \n\
';::..,' ' , ` ,__ `. \n\
`;'' / ; _;_,-' `. \n\
/ _;--. \\ \n\
,' / ,' `. \\ \n\
/: (_( ,' \\ ) \n\
/:. \\_( /-. .:::,;/ \n\
(::.. `-'\\ \"`\"\"' \n\
;::::. \\ __ \n\
,::::::. .:' ) ,-' ) \n\
/ `;:::::::'`__,:.:::' /`---' ,' \n\
; `\"\"\"\"' ( \\:::' / _,-'\n\
; \\ \\:' ,';:.,-' \n\
( : )\\ ( \n\
`. \\ \\ ; \n\
-hrr- `-.___ : ,\\ \\ ( \n\
,','._::::| \\ \\ \\ \\ \n\
(,(,---;;;;; \\ \\|;;;) \n\
`._\\_\\");
AddPiece(" ,::::.._\n\
,':::::::::.\n\
_,-'`:::,::(o)::`-,.._\n\
_.', ', `:::::::::;'-..__`.\n\
_.-'' ' ,' ,' ,\\:::,'::-`'''\n\
_.-'' , ' , ,' ' ,' `:::/\n\
_..-'' , ' , ' ,' , ,' ',' '/::\n\
_...:::'`-..'_, ' , ,' , ' ,'' , ,'::|\n\
_`.:::::,':::::,'::`-:..'_',_'_,'..-'::,'|\n\
_..-:::'::,':::::::,':::,':,'::,':::,'::::::,':::;\n\
`':,'::::::,:,':::::::::::::::::':::,'::_:::,'/\n\
__..:'::,':::::::--''' `-:,':,':::'::-' ,':::/\n\
_.::::::,:::.-''-`-`..'_,'. ,', , ' , ,' ', `','\n\
,::SSt:''''` \\:. . ,' ' ,',' '_,'\n\
``::._,'_'_,',.-'\n\
\\\\ \\\\\n\
\\\\_\\\\\n\
\\\\`-`.-'_\n\
.`-.\\\\__`. ``\n\
``-.-._\n\
`");
SelectOne();
BTOUT;
}
CAsciiArt::~CAsciiArt()
{
}
void CAsciiArt::AddPiece(const char *s)
{
BTIN;
CAsciiPiece *p;
const char *q;
int tw, th, z;
try { p = new CAsciiPiece(); } catch(...) { p = NULL; }
if (p == NULL) NewException((double)sizeof(CAsciiPiece),__FILE__,__LINE__,__PRETTY_FUNCTION__);
m_oaAsciiPieces.Add(p);
p->m_iWidth = 0;
tw = 0;
p->m_iHeight = 0;
q = s;
while (*q != 0)
{
q++;
tw++;
if ((*q == '\n') || (*q == 0))
{
if (tw-1 > p->m_iWidth)
p->m_iWidth = tw-1;
tw = 0;
p->m_iHeight++;
if (*q == 0)
break;
}
}
try { p->m_pBuf = new char[p->m_iWidth*p->m_iHeight]; } catch(...) { p->m_pBuf = NULL; }
if (p->m_pBuf == NULL) NewException((double)p->m_iWidth*p->m_iHeight*sizeof(char),__FILE__,__LINE__,__PRETTY_FUNCTION__);
tw = 0;
th = 0;
q = s;
while (*q != 0)
{
p->m_pBuf[tw+th*p->m_iWidth] = *q;
q++;
tw++;
if ((*q == '\n') || (*q == 0))
{
for (z=tw;zm_iWidth;z++)
p->m_pBuf[z+th*p->m_iWidth] = ' ';
tw = 0;
th++;
if (*q == 0)
break;
q++;
}
}
/* printf("### Anfang ###\n");
for (th=0;thm_iHeight;th++)
{
printf("\"");
for (tw=0;twm_iWidth;tw++)
printf("%c",p->m_pBuf[tw+th*p->m_iWidth]);
printf("\"\n");
}
printf("### Ende ###\n");*/
BTOUT;
}
void CAsciiArt::SelectOne()
{
BTIN;
m_iSelectedPiece = rand()%m_oaAsciiPieces.GetSize();
BTOUT;
}
int CAsciiArt::GetHeight()
{
BTIN;
if (m_iSelectedPiece == -1)
SelectOne();
BTOUT;
return ((CAsciiPiece*)m_oaAsciiPieces[m_iSelectedPiece])->m_iHeight;
}
int CAsciiArt::GetWidth()
{
BTIN;
if (m_iSelectedPiece == -1)
SelectOne();
BTOUT;
return ((CAsciiPiece*)m_oaAsciiPieces[m_iSelectedPiece])->m_iWidth;
}
char CAsciiArt::GetChar()
{
BTIN;
char c;
if (m_iSelectedPiece == -1)
SelectOne();
if (m_iPosY == -1)
{
if (m_iPosX == -1)
c = '/';
else if (m_iPosX == ((CAsciiPiece*)m_oaAsciiPieces[m_iSelectedPiece])->m_iWidth)
c = '\\';
else if (m_iPosX > ((CAsciiPiece*)m_oaAsciiPieces[m_iSelectedPiece])->m_iWidth)
c = 0;
else
c = '=';
} else if (m_iPosY == ((CAsciiPiece*)m_oaAsciiPieces[m_iSelectedPiece])->m_iHeight+1)
{
if (m_iPosX > 0)
c = 0;
else c = ' ';
} else if (m_iPosY == ((CAsciiPiece*)m_oaAsciiPieces[m_iSelectedPiece])->m_iHeight)
{
if (m_iPosX == -1)
c = '\\';
else if (m_iPosX == ((CAsciiPiece*)m_oaAsciiPieces[m_iSelectedPiece])->m_iWidth)
c = '/';
else if (m_iPosX > ((CAsciiPiece*)m_oaAsciiPieces[m_iSelectedPiece])->m_iWidth)
c = 0;
else
c = '=';
} else if (m_iPosX == ((CAsciiPiece*)m_oaAsciiPieces[m_iSelectedPiece])->m_iWidth)
c = '|';
else if (m_iPosX == -1)
c = '|';
else if (m_iPosX > ((CAsciiPiece*)m_oaAsciiPieces[m_iSelectedPiece])->m_iWidth)
c = 0;
else c = ((CAsciiPiece*)m_oaAsciiPieces[m_iSelectedPiece])->GetAt(m_iPosX,m_iPosY);
m_iPosX++;
BTOUT;
return c;
}
char CAsciiPiece::GetAt(int x, int y)
{
return m_pBuf[x+y*m_iWidth];
}
void CAsciiArt::NewLine()
{
BTIN;
if (m_iSelectedPiece == -1)
SelectOne();
m_iPosX = -1;
m_iPosY++;
if (m_iPosY > ((CAsciiPiece*)m_oaAsciiPieces[m_iSelectedPiece])->m_iHeight+1)
{
SelectOne();
m_iPosY = -1;
}
BTOUT;
}
travis-src-151108/src/asciiart.h 777 0 0 3071 12617464577 11531 0 /*****************************************************************************
TRAVIS - Trajectory Analyzer and Visualizer
http://www.travis-analyzer.de/
Copyright (c) 2009-2015 Martin Brehm
2012-2015 Martin Thomas
This file written by Martin Brehm.
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see .
*****************************************************************************/
#ifndef ASCIIART_H
#define ASCIIART_H
#include "xobject.h"
#include "xobarray.h"
#include "backtrace.h"
class CAsciiPiece : public CxObject
{
public:
char GetAt(int x, int y);
CAsciiPiece() { }
~CAsciiPiece() { }
unsigned short m_iWidth;
unsigned short m_iHeight;
char *m_pBuf;
};
class CAsciiArt : public CxObject
{
public:
void NewLine();
char GetChar();
int GetWidth();
int GetHeight();
int m_iPosX;
int m_iPosY;
void SelectOne();
CAsciiArt();
~CAsciiArt();
void AddPiece(const char *s);
int m_iSelectedPiece;
CxObArray m_oaAsciiPieces;
};
#endif
travis-src-151108/src/atomgroup.cpp 777 0 0 22200 12617464461 12305 0 /*****************************************************************************
TRAVIS - Trajectory Analyzer and Visualizer
http://www.travis-analyzer.de/
Copyright (c) 2009-2015 Martin Brehm
2012-2015 Martin Thomas
This file written by Martin Brehm.
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see .
*****************************************************************************/
#include "atomgroup.h"
#include "moltools.h"
#include "travis.h"
CAtomGroup::CAtomGroup()
{
m_iAtomGes = 0;
m_pMolecule = NULL;
m_sName = NULL;
m_bAllAtoms = false;
m_baAtomType.SetName("CAtomGroup::m_baAtomType");
m_baRealAtomType.SetName("CAtomGroup::m_baRealAtomType");
m_baAllAtoms.SetName("CAtomGroup::m_baAllAtoms");
m_oaAtoms.SetName("CAtomGroup::m_oaAtoms");
}
CAtomGroup::~CAtomGroup()
{
if (m_sName != NULL)
{
delete[] m_sName;
m_sName = NULL;
}
}
void CAtomGroup::AddAtom(int atom, int num, bool all)
{
BTIN;
int z, z2;
CxIntArray *atoms;
for (z=0;zGetSize();z2++)
{
if (atoms->GetAt(z2) == num)
{
eprintf("CAtomGroup::AddAtom(): Atom %s%d already included, ignoring this.\n",((CAtom*)g_oaAtoms[atom])->m_sName,num+1);
BTOUT;
return;
}
}
atoms->Add(num);
m_iAtomGes++;
if (all && (m_baAllAtoms[z]==0))
m_baAllAtoms[z] = 1;
BTOUT;
return;
}
}
m_baAtomType.Add(atom);
m_baRealAtomType.Add(m_pMolecule->m_baAtomIndex[atom]);
try { atoms = new CxIntArray("CAtomGroup::AddAtom():atoms"); } catch(...) { atoms = NULL; }
if (atoms == NULL) NewException((double)sizeof(CxIntArray),__FILE__,__LINE__,__PRETTY_FUNCTION__);
atoms->Add(num);
m_oaAtoms.Add(atoms);
m_baAllAtoms.Add(all?1:0);
m_iAtomGes++;
BTOUT;
}
void CAtomGroup::AddAllAtoms(CMolecule *m, bool virt)
{
BTIN;
int z, z2;
CxIntArray *atoms;
m_pMolecule = m;
for (z=0;zm_baAtomIndex.GetSize()-(virt?0:1);z++) // Virtuellen Atome mitnehmen?
{
try { atoms = new CxIntArray("CAtomGroup::AddAllAtoms():atoms"); } catch(...) { atoms = NULL; }
if (atoms == NULL) NewException((double)sizeof(CxIntArray),__FILE__,__LINE__,__PRETTY_FUNCTION__);
for (z2=0;z2m_waAtomCount[z];z2++)
atoms->Add(z2);
m_iAtomGes += m->m_waAtomCount[z];
m_oaAtoms.Add(atoms);
m_baAtomType.Add(z);
m_baRealAtomType.Add(m_pMolecule->m_baAtomIndex[z]);
m_baAllAtoms.Add(1);
}
m_bAllAtoms = true;
BuildName();
BTOUT;
}
bool CAtomGroup::ParseAtoms(CMolecule *mol, const char *s)
{
BTIN;
const char *p, *q;
char buf[32];
// CxString buf;
int atom, la, i, i2, z;
bool m, all;
const char *allowed = "ABCDEFGHIJKLMNOPQRSTUVWXYZabcdefghijklmnopqrstuvwxyz1234567890,-#_ ";
if ((s[0] == '*') && (s[1] == 0))
{
AddAllAtoms(mol,false);
return true;
}
Reset();
m_pMolecule = mol;
p = s;
atom = -1;
la = -1;
i = -1;
i2 = -1;
m = false;
all = false;
while (*p != 0)
{
while (*p == ' ')
p++;
if (strchr(allowed,*p) == NULL)
{
eprintf("Error: Character \"%c\" not allowed.\n",*p);
BTOUT;
return false;
}
q = p;
if (isalpha(*q) || (*q == '_') || (*q == '#'))
{
if (m)
{
eprintf("Error: Only digit allowed after \"-\".\n",buf);
BTOUT;
return false;
}
while (isalpha(*q) || (*q == '_') || (*q == '#'))
q++;
if (q-p >= 32)
{
eprintf("ParseAtoms(): Internal Error A (%d >= 32).\n",q-p);
return false;
}
memcpy(buf,p,q-p);
buf[q-p] = 0;
atom = mol->FindAtomInMol(buf);
if (atom == -1)
{
eprintf("Error: Atom \"%s\" not in the molecule.\n",buf);
BTOUT;
return false;
}
} else if (isdigit(*q))
{
if (atom == -1)
atom = la;
if (atom == -1)
{
eprintf("Error: Number in the beginning not possible.\n");
BTOUT;
return false;
}
while (isdigit(*q)) q++;
if ((*q != '-') && (*q != ',') && (*q != ' ') && (*q != 0))
{
eprintf("Error: Only \",\" or \"-\" may follow after a number.\n");
BTOUT;
return false;
}
if (q-p >= 32)
{
eprintf("ParseAtoms(): Internal Error B (%d >= 32).\n",q-p);
return false;
}
memcpy(buf,p,q-p);
buf[q-p] = 0;
if (atoi(buf)-1 >= mol->m_waAtomCount[atom])
{
eprintf("Error: Only %d %s atoms in the molecule (requested: %d)\n",mol->m_waAtomCount[atom],((CAtom*)g_oaAtoms[mol->m_baAtomIndex[atom]])->m_sName,atoi(buf));
BTOUT;
return false;
}
if (m)
{
i2 = atoi(buf)-1;
if (i2 < i)
{
eprintf("Error: Invalid atom range, %d < %d.\n",i2+1,i+1);
BTOUT;
return false;
}
} else i = atoi(buf)-1;
} else if (*q == '-')
{
if (i == -1)
{
eprintf("Error: \"-\" without preceding number.\n");
BTOUT;
return false;
}
m = true;
q++;
} else if (*q == ',')
{
if (atom == -1)
{
eprintf("Error: Comma without atom.\n");
BTOUT;
return false;
}
if (i == -1)
{
i = 0;
i2 = mol->m_waAtomCount[atom]-1;
all = true;
} else all = false;
if (all)
{
for (z=i;z<=i2;z++)
AddAtom(atom,z,true);
} else if (m)
{
for (z=i;z<=i2;z++)
AddAtom(atom,z,false);
} else AddAtom(atom,i,false);
la = atom;
m = false;
i = -1;
i2 = -1;
atom = -1;
q++;
}
// _end:
p = q;
}
if (atom != -1)
{
if (i == -1)
{
i = 0;
i2 = mol->m_waAtomCount[atom]-1;
all = true;
} else all = false;
if (all)
{
for (z=i;z<=i2;z++)
AddAtom(atom,z,true);
} else if (m)
{
for (z=i;z<=i2;z++)
AddAtom(atom,z,false);
} else AddAtom(atom,i,false);
}
if (m_iAtomGes == 0)
return false;
SortAtoms();
BuildName();
BTOUT;
return true;
}
void CAtomGroup::BuildName()
{
// char tmp[4096], buf2[32];
CxString tmp, buf2;
CxIntArray *atoms;
int z, z2, z3;
tmp.sprintf("");
for (z=0;zm_sName);
tmp.strcat(((CAtom*)g_oaAtoms[m_baRealAtomType[z]])->m_sName);
} else
{
atoms = (CxIntArray*)m_oaAtoms[z];
for (z2=0;z2GetSize();z2++)
{
z3 = z2;
if (z2 < atoms->GetSize()-1)
{
while (atoms->GetAt(z3)+1 == atoms->GetAt(z3+1))
{
z3++;
if (z3 >= atoms->GetSize()-1)
break;
}
// if (z3 > z2)
// z3--;
}
if (z3 > z2)
{
// sprintf(buf2,"%s%d-%d",((CAtom*)g_oaAtoms[m_baRealAtomType[z]])->m_sName,atoms->GetAt(z2)+1,atoms->GetAt(z3)+1);
buf2.sprintf("%s%d-%d",((CAtom*)g_oaAtoms[m_baRealAtomType[z]])->m_sName,atoms->GetAt(z2)+1,atoms->GetAt(z3)+1);
z2 = z3;
} else
buf2.sprintf("%s%d",((CAtom*)g_oaAtoms[m_baRealAtomType[z]])->m_sName,atoms->GetAt(z2)+1);
// sprintf(buf2,"%s%d",((CAtom*)g_oaAtoms[m_baRealAtomType[z]])->m_sName,atoms->GetAt(z2)+1);
// strcat(tmp,buf2);
tmp.strcat(buf2);
}
}
}
try { m_sName = new char[strlen(tmp)+1]; } catch(...) { m_sName = NULL; }
if (m_sName == NULL) NewException((double)(strlen(tmp)+1)*sizeof(char),__FILE__,__LINE__,__PRETTY_FUNCTION__);
strcpy(m_sName,tmp);
}
void CAtomGroup::SortAtoms()
{
CxIntArray *atoms;
int z, z2, z3, i, j;
for (z=0;zGetSize();z2++)
{
j = 999999;
i = -1;
for (z3=z2;z3GetSize();z3++)
{
if (atoms->GetAt(z3) < j)
{
j = atoms->GetAt(z3);
i = z3;
}
}
j = atoms->GetAt(i);
atoms->SetAt(i,atoms->GetAt(z2));
atoms->SetAt(z2,j);
}
}
}
}
void CAtomGroup::Reset()
{
int z;
m_iAtomGes = 0;
m_baAllAtoms.RemoveAll();
m_baAtomType.RemoveAll();
m_baRealAtomType.RemoveAll();
for (z=0;zm_baAllAtoms);
m_baAtomType.CopyFrom(&p->m_baAtomType);
m_baRealAtomType.CopyFrom(&p->m_baRealAtomType);
m_iAtomGes = p->m_iAtomGes;
m_pMolecule = p->m_pMolecule;
m_bAllAtoms = p->m_bAllAtoms;
if (p->m_sName != NULL)
{
try { m_sName = new char[strlen(p->m_sName)+1]; } catch(...) { m_sName = NULL; }
if (m_sName == NULL) NewException((double)(strlen(p->m_sName)+1)*sizeof(char),__FILE__,__LINE__,__PRETTY_FUNCTION__);
strcpy(m_sName,p->m_sName);
}
for (z=0;zCopyFrom((CxIntArray*)p->m_oaAtoms[z]);
m_oaAtoms.Add(wa);
}
}
travis-src-151108/src/atomgroup.h 777 0 0 3207 12617464567 11747 0 /*****************************************************************************
TRAVIS - Trajectory Analyzer and Visualizer
http://www.travis-analyzer.de/
Copyright (c) 2009-2015 Martin Brehm
2012-2015 Martin Thomas
This file written by Martin Brehm.
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see .
*****************************************************************************/
#ifndef ATOMGROUP_H
#define ATOMGROUP_H
#include "xobject.h"
#include "xbytearray.h"
#include "tools.h"
class CMolecule;
class CAtomGroup : public CxObject
{
public:
void CopyFrom(CAtomGroup *p);
void Reset();
void SortAtoms();
CAtomGroup();
~CAtomGroup();
CMolecule* m_pMolecule;
CxByteArray m_baAtomType;
CxByteArray m_baRealAtomType;
CxByteArray m_baAllAtoms;
CxObArray m_oaAtoms; // Enthaelt CxWordArrays
int m_iAtomGes;
bool m_bAllAtoms;
bool ParseAtoms(CMolecule *m, const char *s);
void AddAtom(int atom, int num, bool all);
void AddAllAtoms(CMolecule *m, bool virt);
void BuildName();
char *m_sName;
};
#endif
travis-src-151108/src/backtrace.cpp 777 0 0 20242 12617464441 12211 0 /*****************************************************************************
TRAVIS - Trajectory Analyzer and Visualizer
http://www.travis-analyzer.de/
Copyright (c) 2009-2015 Martin Brehm
2012-2015 Martin Thomas
This file written by Martin Brehm.
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see .
*****************************************************************************/
#include "backtrace.h"
#include "travis.h"
#include "maintools.h"
#ifdef TARGET_LINUX
#include
#endif
CxObArray g_oaBackTrace;
char *g_sExeName;
void DumpBacktrace()
{
int z;
CxTracePoint *p;
mprintf(YELLOW,">>> Backtrace\n");
for (z=0;zm_sMessage[0] == 0)
mprintf(" %d.) %s in %s after Line %d.\n",z+1,p->m_sFunction,p->m_sFile,p->m_iLine);
else mprintf(" %d.) %s in %s after Line %d: \"%s\"\n",z+1,p->m_sFunction,p->m_sFile,p->m_iLine,p->m_sMessage);
}
mprintf(YELLOW,"<<< Backtrace\n");
}
#ifdef TARGET_LINUX
void DumpLinuxBacktrace()
{
void *buffer[4096];
char **strings, buf[256], *p;
int n, z, i, j;
bool showall;
FILE *a;
// mprintf(YELLOW,"*** Linux Backtrace ***\n");
n = backtrace(buffer,4096);
if (n <= 0)
{
eprintf("Could not retrieve stack trace.\n");
return;
}
// mprintf("Stack contains %d Frames.\n",n);
strings = backtrace_symbols(buffer,n);
if (strings == NULL)
eprintf("Could not retrieve debug symbol strings.\n");
/* for (z=0;z -f -i -C -e %s\")\n",g_sExeName);
a = fopen(g_sExeName,"rb");
if (a == NULL)
{
eprintf("Could not locate \"%s\" :-(\n",g_sExeName);
} else
{
fclose(a);
j = 0;
for (z=0;z (void*)0x400000))
j++;
if (j < 3)
showall = true;
else showall = false;
for (z=0;z (void*)0x400000)))
{
mprintf(GREEN," # %2d ",n-z);
sprintf(buf,"addr2line %p -f -i -C -e %s > tmp.txt",buffer[z],g_sExeName);
system(buf);
a = fopen("tmp.txt","rt");
if (a == NULL)
{
eprintf("Error. Make sure you have the addr2line tool installed and writing permission to this directory.\n");
continue;
}
mprintf("- [%010p] ",buffer[z]);
i = 0;
while (true)
{
fgets(buf,256,a);
if (feof(a))
break;
if (strlen(buf) > 2)
{
if (i == 2)
{
i = 0;
mprintf("\n ");
}
buf[strlen(buf)-1] = 0;
p = strrchr(buf,'/');
if (p == NULL)
p = buf;
else p++;
mprintf("- %s ",p);
i++;
}
}
fclose(a);
mprintf("\n");
}
}
system("rm tmp.txt");
}
}
#endif
void Crash()
{
bool b;
g_bCheckWrite = false;
UninstallSignalHandler();
b = g_bGlobalPsycho;
g_bGlobalPsycho = false;
mprintf(WHITE,"TRAVIS apparently has crashed :-( Sorry.\n");
mprintf(WHITE,"Please send the Log File (travis.log) to the developer,\n");
mprintf(WHITE,"making him able to analyze this error.\n");
BTDUMP;
#ifdef TARGET_LINUX
DumpLinuxBacktrace();
#endif
if (g_bSMode)
{
mprintf("\n");
g_bGlobalPsycho = b;
PrintSMode();
g_bGlobalPsycho = false;
mprintf("\n");
}
eprintf("Delivering Control to Operating System.\n");
/*#ifdef TARGET_WINDOWS
char buf[2];
gets(buf);
#endif*/
abort();
}
void CrashInt()
{
bool b;
UninstallSignalHandler();
b = g_bGlobalPsycho;
g_bGlobalPsycho = false;
BTDUMP;
#ifdef TARGET_LINUX
DumpLinuxBacktrace();
#endif
if (g_bSMode)
{
mprintf("\n");
g_bGlobalPsycho = b;
PrintSMode();
g_bGlobalPsycho = false;
mprintf("\n");
}
eprintf("Delivering Control to Operating System.\n");
/*#ifdef TARGET_WINDOWS
char buf[2];
gets(buf);
#endif*/
abort();
}
void SIGNAL_SEGV(int param)
{
(void)param; // Suppress "unused parameter" warning
eprintf("\n\n*** SIGSEGV caught: Segmentation Fault ***\n");
Crash();
}
void SIGNAL_FPE(int param)
{
(void)param; // Suppress "unused parameter" warning
eprintf("\n\n*** SIGFPE caught: Floating Point Exception ***\n");
Crash();
}
void SIGNAL_ILL(int param)
{
(void)param; // Suppress "unused parameter" warning
eprintf("\n\n*** SIGILL caught: Illegal Instruction ***\n");
Crash();
}
void SIGNAL_INT(int param)
{
bool b;
(void)param; // Suppress "unused parameter" warning
b = g_bGlobalPsycho;
if (!g_bAbortAnalysis)
{
mprintf("\n\n*** SIGINT: Analysis softly interrupted by user ***\n");
mprintf(" Press CTRL+C again to immediately stop execution.\n");
g_bAbortAnalysis = true;
signal(SIGINT,SIGNAL_INT);
return;
} else
{
g_bGlobalPsycho = false;
eprintf("\n\n*** SIGINT caught: Hard interrupt by user ***\n");
eprintf("Stopping Execution.\n");
g_bGlobalPsycho = b;
CrashInt();
exit(0);
}
}
void SIGNAL_ABRT(int param)
{
(void)param; // Suppress "unused parameter" warning
eprintf("\n\n*** SIGABRT caught: Abnormal Program Termination ***\n");
Crash();
}
void SIGNAL_TERM(int param)
{
(void)param; // Suppress "unused parameter" warning
eprintf("\n\n*** SIGTERM caught: Terminating ***\n");
Crash();
}
#ifdef TARGET_LINUX
void SIGNAL_HANGUP(int param)
{
(void)param; // Suppress "unused parameter" warning
eprintf("\n\n*** SIGHUP caught: Trying to ignore hangup ^^ ***\n");
signal(SIGHUP,SIGNAL_HANGUP);
}
#endif
void InstallSignalHandler()
{
BTIN;
signal(SIGSEGV,SIGNAL_SEGV);
signal(SIGFPE,SIGNAL_FPE);
signal(SIGILL,SIGNAL_ILL);
signal(SIGINT,SIGNAL_INT);
signal(SIGABRT,SIGNAL_ABRT);
signal(SIGTERM,SIGNAL_TERM);
#ifdef TARGET_LINUX
signal(SIGHUP,SIGNAL_HANGUP);
#endif
BTOUT;
}
void UninstallSignalHandler()
{
BTIN;
signal(SIGSEGV,SIG_DFL);
signal(SIGFPE,SIG_DFL);
signal(SIGILL,SIG_DFL);
signal(SIGINT,SIG_DFL);
signal(SIGABRT,SIG_DFL);
signal(SIGTERM,SIG_DFL);
#ifdef TARGET_LINUX
signal(SIGHUP,SIG_DFL);
#endif
BTOUT;
}
void NewException(double d, const char *filename, int line, const char *function)
{
UninstallSignalHandler();
g_bGlobalPsycho = false;
eprintf("\n*** Out of Memory ***\n\n");
eprintf("Caught an exception while allocating %s of memory.\n",FormatBytes(d));
mprintf("The exception was raised in %s:%d",filename,line);
if (function[0] != 0)
mprintf(" - %s",function);
mprintf(".\n");
mprintf("It is likely that TRAVIS requested more RAM than available on this machine.\n");
if (d >= 4000000000.0)
mprintf("Apart from that, more than 4 GB cannot be allocated in one single call.\n");
mprintf("Adjust your input parameters.\n\n");
BTDUMP;
#ifdef TARGET_LINUX
DumpLinuxBacktrace();
#endif
eprintf("Delivering Control to Operating System.\n");
abort();
}
void NewException(double d, const char *filename, int line, const char *function, const char *info)
{
UninstallSignalHandler();
g_bGlobalPsycho = false;
eprintf("\n*** Out of Memory ***\n\n");
eprintf("Caught an exception while allocating %s of memory.\n",FormatBytes(d));
mprintf("The exception was raised in %s:%d",filename,line);
if (function[0] != 0)
mprintf(" - %s",function);
if (info != NULL)
mprintf(", concerning %s",info);
mprintf(".\n");
mprintf("It is likely that TRAVIS requested more RAM than available on this machine.\n");
if (d >= 4000000000.0)
mprintf("Apart from that, more than 4 GB cannot be allocated in one single call.\n");
mprintf("Adjust your input parameters.\n\n");
BTDUMP;
#ifdef TARGET_LINUX
DumpLinuxBacktrace();
#endif
eprintf("Delivering Control to Operating System.\n");
abort();
}
travis-src-151108/src/backtrace.h 777 0 0 12141 12617464605 11657 0 /*****************************************************************************
TRAVIS - Trajectory Analyzer and Visualizer
http://www.travis-analyzer.de/
Copyright (c) 2009-2015 Martin Brehm
2012-2015 Martin Thomas
This file written by Martin Brehm.
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see .
*****************************************************************************/
#ifndef BACKTRACE_H
#define BACKTRACE_H
#include
#include
#include "tools.h"
#include "xobject.h"
#include "xobarray.h"
class CxTracePoint : public CxObject
{
public:
CxTracePoint() { }
~CxTracePoint() { }
char m_sFunction[256];
char m_sFile[64];
unsigned long m_iLine;
char m_sMessage[256];
};
class CxObArray;
extern CxObArray g_oaBackTrace;
extern char *g_sExeName;
#ifdef DEBUG_BACKTRACE
#define BTDUMP DumpBacktrace()
#ifdef TARGET_WINDOWS
#define BTIN { if (g_oaBackTrace.GetSize() > 500) { eprintf("*** Trace to deep ***\n"); DumpBacktrace(); abort(); } CxTracePoint *ctp = new CxTracePoint(); strcpy(ctp->m_sFile,__FILE__); ctp->m_sFunction[0] = 0; ctp->m_iLine = __LINE__; ctp->m_sMessage[0] = 0; g_oaBackTrace.Add(ctp); }
#define BTOUT { if (g_oaBackTrace.GetSize() == 0) { eprintf("*** BTOUT Error ***\n"); abort(); } delete (CxTracePoint*)g_oaBackTrace[g_oaBackTrace.GetSize()-1]; g_oaBackTrace.RemoveAt(g_oaBackTrace.GetSize()-1,1); }
#define BTL ((CxTracePoint*)g_oaBackTrace[g_oaBackTrace.GetSize()-1])->m_iLine = __LINE__;
#define BTMSG(msg) { ((CxTracePoint*)g_oaBackTrace[g_oaBackTrace.GetSize()-1])->m_iLine = __LINE__; strcpy(((CxTracePoint*)g_oaBackTrace[g_oaBackTrace.GetSize()-1])->m_sMessage,msg); }
#else
#define BTIN { if (g_oaBackTrace.GetSize() > 500) { eprintf("*** Trace to deep ***\n"); DumpBacktrace(); abort(); } CxTracePoint *ctp = new CxTracePoint(); strcpy(ctp->m_sFile,__FILE__); strcpy(ctp->m_sFunction,__PRETTY_FUNCTION__); ctp->m_iLine = __LINE__; ctp->m_sMessage[0] = 0; g_oaBackTrace.Add(ctp); }
#define BTOUT { if (g_oaBackTrace.GetSize() == 0) { eprintf("*** BTOUT Error ***\n"); abort(); } delete (CxTracePoint*)g_oaBackTrace[g_oaBackTrace.GetSize()-1]; g_oaBackTrace.RemoveAt(g_oaBackTrace.GetSize()-1,1); }
#define BTL ((CxTracePoint*)g_oaBackTrace[g_oaBackTrace.GetSize()-1])->m_iLine = __LINE__;
#define BTMSG(msg) { ((CxTracePoint*)g_oaBackTrace[g_oaBackTrace.GetSize()-1])->m_iLine = __LINE__; strcpy(((CxTracePoint*)g_oaBackTrace[g_oaBackTrace.GetSize()-1])->m_sMessage,msg); }
#endif
#else
#define BTDUMP
#define BTIN
#define BTOUT
#define BTL
#define BTMSG(msg)
#endif
#ifdef DEBUG_EXTENDED_BACKTRACE
#ifdef TARGET_WINDOWS
#define BXIN { if (g_oaBackTrace.GetSize() > 500) { eprintf("*** Trace to deep ***\n"); DumpBacktrace(); abort(); } CxTracePoint *ctp = new CxTracePoint(); strcpy(ctp->m_sFile,__FILE__); ctp->m_sFunction[0] = 0; ctp->m_iLine = __LINE__; ctp->m_sMessage[0] = 0; g_oaBackTrace.Add(ctp); }
#define BXOUT { if (g_oaBackTrace.GetSize() == 0) { eprintf("*** BXOUT Error ***\n"); abort(); } delete (CxTracePoint*)g_oaBackTrace[g_oaBackTrace.GetSize()-1]; g_oaBackTrace.RemoveAt(g_oaBackTrace.GetSize()-1,1); }
#define BXL ((CxTracePoint*)g_oaBackTrace[g_oaBackTrace.GetSize()-1])->m_iLine = __LINE__;
#define BXMSG(msg) { ((CxTracePoint*)g_oaBackTrace[g_oaBackTrace.GetSize()-1])->m_iLine = __LINE__; strcpy(((CxTracePoint*)g_oaBackTrace[g_oaBackTrace.GetSize()-1])->m_sMessage,msg); }
#else
#define BXIN { if (g_oaBackTrace.GetSize() > 500) { eprintf("*** Trace to deep ***\n"); DumpBacktrace(); abort(); } CxTracePoint *ctp = new CxTracePoint(); strcpy(ctp->m_sFile,__FILE__); strcpy(ctp->m_sFunction,__PRETTY_FUNCTION__); ctp->m_iLine = __LINE__; ctp->m_sMessage[0] = 0; g_oaBackTrace.Add(ctp); }
#define BXOUT { if (g_oaBackTrace.GetSize() == 0) { eprintf("*** BXOUT Error ***\n"); abort(); } delete (CxTracePoint*)g_oaBackTrace[g_oaBackTrace.GetSize()-1]; g_oaBackTrace.RemoveAt(g_oaBackTrace.GetSize()-1,1); }
#define BXL ((CxTracePoint*)g_oaBackTrace[g_oaBackTrace.GetSize()-1])->m_iLine = __LINE__;
#define BXMSG(msg) { ((CxTracePoint*)g_oaBackTrace[g_oaBackTrace.GetSize()-1])->m_iLine = __LINE__; strcpy(((CxTracePoint*)g_oaBackTrace[g_oaBackTrace.GetSize()-1])->m_sMessage,msg); }
#endif
#else
#define BXIN
#define BXOUT
#define BXL
#define BXMSG(msg)
#endif
void SIGNAL_SEGV(int param);
void InstallSignalHandler();
void UninstallSignalHandler();
void DumpBacktrace();
void NewException(double d, const char *filename, int line, const char *function);
void NewException(double d, const char *filename, int line, const char *function, const char *info);
#endif
travis-src-151108/src/base64.cpp 777 0 0 4263 12617464504 11343 0 /*****************************************************************************
TRAVIS - Trajectory Analyzer and Visualizer
http://www.travis-analyzer.de/
Copyright (c) 2009-2015 Martin Brehm
2012-2015 Martin Thomas
This file written by Martin Brehm.
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see .
*****************************************************************************/
#include "base64.h"
#include "string.h"
static const char BASE64_table[] = "ABCDEFGHIJKLMNOPQRSTUVWXYZabcdefghijklmnopqrstuvwxyz0123456789+/";
static const int BASE64_INPUT_SIZE = 57;
bool isbase64(char c)
{
return c && strchr(BASE64_table, c) != NULL;
}
inline char BASE64_value(char c)
{
const char *p = strchr(BASE64_table, c);
if(p) {
return p-BASE64_table;
} else {
return 0;
}
}
int UnBase64(unsigned char *dest, const unsigned char *src, int srclen)
{
*dest = 0;
if(*src == 0)
{
return 0;
}
unsigned char *p = dest;
do
{
char a = BASE64_value(src[0]);
char b = BASE64_value(src[1]);
char c = BASE64_value(src[2]);
char d = BASE64_value(src[3]);
*p++ = (a << 2) | (b >> 4);
*p++ = (b << 4) | (c >> 2);
*p++ = (c << 6) | d;
if(!isbase64(src[1]))
{
p -= 2;
break;
}
else if(!isbase64(src[2]))
{
p -= 2;
break;
}
else if(!isbase64(src[3]))
{
p--;
break;
}
src += 4;
while(*src && (*src == 13 || *src == 10)) src++;
}
while(srclen-= 4);
*p = 0;
return p-dest;
}
travis-src-151108/src/base64.h 777 0 0 2157 12617464623 11012 0 /*****************************************************************************
TRAVIS - Trajectory Analyzer and Visualizer
http://www.travis-analyzer.de/
Copyright (c) 2009-2015 Martin Brehm
2012-2015 Martin Thomas
This file written by Martin Brehm.
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see .
*****************************************************************************/
#ifndef BASE64_H
#define BASE64_H
int UnBase64(unsigned char *dest, const unsigned char *src, int srclen);
#endif
travis-src-151108/src/bintools.cpp 777 0 0 43357 12617464465 12145 0 /*****************************************************************************
TRAVIS - Trajectory Analyzer and Visualizer
http://www.travis-analyzer.de/
Copyright (c) 2009-2015 Martin Brehm
2012-2015 Martin Thomas
This file written by Martin Brehm.
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see .
*****************************************************************************/
#include "bintools.h"
#include "travis.h"
/*void CMSDF::CalcHistogram()
{
BTIN;
int z, z2, t;
m_fMaxAvg = 0;
for (z=0;z z*m_fMaxAvg/(g_iHistogramRes-1)) && (m_pBin[z2] <= (z+1)*m_fMaxAvg/(g_iHistogramRes-1)))
t++;
}
m_pHistogram[z] = (double)t;
}
BTOUT;
}
void CMSDF::NormHistogramIntegral()
{
BTIN;
int z;
double f;
f = 0;
for (z=0;z z*m_fMaxP[z0]/(g_iHistogramRes-1)) && (m_pBin[z0][z2] <= (z+1)*m_fMaxP[z0]/(g_iHistogramRes-1)))
t++;
m_pHistogram[z0][z] = (double)t;
}
}
BTOUT;
}*/
/*void CS6DF::WriteHistogram(const char *prefix, const char *name, const char *suffix)
{
BTIN;
FILE *a;
int z, z0;
char buf[256], buf2[32];
for (z0=0;z0 m_fRadius)
{
BXOUT;
return;
}
if (m_bCutSDF)
{
switch(m_iCutPlane)
{
case 0:
if (vec[0] > g_fCutValue)
{
BXOUT;
return;
}
break;
case 1:
if (vec[1] > g_fCutValue)
{
BXOUT;
return;
}
break;
case 2:
if (vec[2] > g_fCutValue)
{
BXOUT;
return;
}
break;
}
}
d = val.GetLength();
// printf("AddToBin x=%f y=%f z=%f d=%f Level=%d\n",vec[0],vec[1],vec[2],d,m_iLevelCount);
m_fGesBinEntries++;
x = ((vec[0]+g_fSDFRadius)/(2*g_fSDFRadius))*((double)g_iSDFResolution-1);
y = ((vec[1]+g_fSDFRadius)/(2*g_fSDFRadius))*((double)g_iSDFResolution-1);
z = ((vec[2]+g_fSDFRadius)/(2*g_fSDFRadius))*((double)g_iSDFResolution-1);
ix = (int)floor(x);
iy = (int)floor(y);
iz = (int)floor(z);
j = 0;
while (d > m_fLevelThres[j])
{
j++;
if (j >= m_iLevelCount)
break;
}
if (j >= m_iLevelCount)
j = m_iLevelCount-1;
// printf(" Ok. x=%f y=%f z=%f d=%f j=%d Level=%d\n",vec[0],vec[1],vec[2],d,j,g_iLevelCount);
m_fBinEntries[j]++;
// switch(g_iBinning)
// {
// case 1: // Einfach einsortieren
// m_pBin[j][iz*g_iSDFResSqr + iy*g_iSDFResolution + ix] += 1.0f;
// break;
// case 2: // Auf 8 Bins aufspalten
x -= ix;
y -= iy;
z -= iz;
tx = 1-x;
ty = 1-y;
tz = 1-z;
m_pBin[j][iz*g_iSDFResSqr + iy*g_iSDFResolution + ix] += tx*ty*tz;
m_pBin[j][iz*g_iSDFResSqr + iy*g_iSDFResolution + ix +1] += x*ty*tz;
m_pBin[j][iz*g_iSDFResSqr + (iy+1)*g_iSDFResolution + ix] += tx* y*tz;
m_pBin[j][iz*g_iSDFResSqr + (iy+1)*g_iSDFResolution + ix +1] += x* y*tz;
m_pBin[j][(iz+1)*g_iSDFResSqr + iy*g_iSDFResolution + ix] += tx*ty* z;
m_pBin[j][(iz+1)*g_iSDFResSqr + iy*g_iSDFResolution + ix +1] += x*ty* z;
m_pBin[j][(iz+1)*g_iSDFResSqr + (iy+1)*g_iSDFResolution + ix] += tx* y* z;
m_pBin[j][(iz+1)*g_iSDFResSqr + (iy+1)*g_iSDFResolution + ix +1] += x* y* z;
// break;
// default:
// printf("CS6DF::AddToBin(): Error!\n");
// break;
// }
// printf(" Fertig.\n");
BXOUT;
}*/
/*void CMSDF::AddToBinMean(const CxVector3 &vec, const CxVector3 &val)
{
BXIN;
double x, y, z, tx, ty, tz, v;
int ix, iy, iz;
if (vec.GetLength() > g_fSDFRadius)
{
BXOUT;
return;
}
if (g_bCutSDF)
{
switch(g_iCutPlane)
{
case 0:
if (vec[0] > g_fCutValue)
{
BXOUT;
return;
}
break;
case 1:
if (vec[1] > g_fCutValue)
{
BXOUT;
return;
}
break;
case 2:
if (vec[2] > g_fCutValue)
{
BXOUT;
return;
}
break;
}
}
v = val.GetLength();
m_fBinEntries++;
x = ((vec[0]+g_fSDFRadius)/(2*g_fSDFRadius))*((double)g_iSDFResolution-1);
y = ((vec[1]+g_fSDFRadius)/(2*g_fSDFRadius))*((double)g_iSDFResolution-1);
z = ((vec[2]+g_fSDFRadius)/(2*g_fSDFRadius))*((double)g_iSDFResolution-1);
ix = (int)floor(x);
iy = (int)floor(y);
iz = (int)floor(z);
// printf("AddToBin x=%f y=%f z=%f d=%f\n",vec[0],vec[1],vec[2],v);
// switch(g_iBinning)
// {
// case 1: // Einfach einsortieren
// m_pBin [iz*g_iSDFResSqr + iy*g_iSDFResolution + ix] += v;
// m_pRefBin[iz*g_iSDFResSqr + iy*g_iSDFResolution + ix] += 1.0;
// break;
// case 2: // Auf 8 Bins aufspalten
x -= ix;
y -= iy;
z -= iz;
tx = 1-x;
ty = 1-y;
tz = 1-z;
m_pBin [iz*g_iSDFResSqr + iy*g_iSDFResolution + ix] += tx*ty*tz*v;
m_pBin [iz*g_iSDFResSqr + iy*g_iSDFResolution + ix +1] += x*ty*tz*v;
m_pBin [iz*g_iSDFResSqr + (iy+1)*g_iSDFResolution + ix] += tx* y*tz*v;
m_pBin [iz*g_iSDFResSqr + (iy+1)*g_iSDFResolution + ix +1] += x* y*tz*v;
m_pBin [(iz+1)*g_iSDFResSqr + iy*g_iSDFResolution + ix] += tx*ty* z*v;
m_pBin [(iz+1)*g_iSDFResSqr + iy*g_iSDFResolution + ix +1] += x*ty* z*v;
m_pBin [(iz+1)*g_iSDFResSqr + (iy+1)*g_iSDFResolution + ix] += tx* y* z*v;
m_pBin [(iz+1)*g_iSDFResSqr + (iy+1)*g_iSDFResolution + ix +1] += x* y* z*v;
m_pRefBin[iz*g_iSDFResSqr + iy*g_iSDFResolution + ix] += tx*ty*tz;
m_pRefBin[iz*g_iSDFResSqr + iy*g_iSDFResolution + ix +1] += x*ty*tz;
m_pRefBin[iz*g_iSDFResSqr + (iy+1)*g_iSDFResolution + ix] += tx* y*tz;
m_pRefBin[iz*g_iSDFResSqr + (iy+1)*g_iSDFResolution + ix +1] += x* y*tz;
m_pRefBin[(iz+1)*g_iSDFResSqr + iy*g_iSDFResolution + ix] += tx*ty* z;
m_pRefBin[(iz+1)*g_iSDFResSqr + iy*g_iSDFResolution + ix +1] += x*ty* z;
m_pRefBin[(iz+1)*g_iSDFResSqr + (iy+1)*g_iSDFResolution + ix] += tx* y* z;
m_pRefBin[(iz+1)*g_iSDFResSqr + (iy+1)*g_iSDFResolution + ix +1] += x* y* z;
// break;
// default:
// printf("CMSDF::AddToBin(): Error!\n");
// break;
// }
BXOUT;
}*/
/*void CMSDF::AddToBinMax(const CxVector3 &vec, const CxVector3 &val)
{
BXIN;
double x, y, z, tx, ty, tz, v;
int ix, iy, iz;
if (vec.GetLength() > g_fSDFRadius)
{
BXOUT;
return;
}
if (g_bCutSDF)
{
switch(g_iCutPlane)
{
case 0:
if (vec[0] > g_fCutValue)
{
BXOUT;
return;
}
break;
case 1:
if (vec[1] > g_fCutValue)
{
BXOUT;
return;
}
break;
case 2:
if (vec[2] > g_fCutValue)
{
BXOUT;
return;
}
break;
}
}
v = val.GetLength();
m_fBinEntries++;
x = ((vec[0]+g_fSDFRadius)/(2*g_fSDFRadius))*((double)g_iSDFResolution-1);
y = ((vec[1]+g_fSDFRadius)/(2*g_fSDFRadius))*((double)g_iSDFResolution-1);
z = ((vec[2]+g_fSDFRadius)/(2*g_fSDFRadius))*((double)g_iSDFResolution-1);
ix = (int)floor(x);
iy = (int)floor(y);
iz = (int)floor(z);
// printf("AddToBin x=%f y=%f z=%f d=%f\n",vec[0],vec[1],vec[2],v);
// switch(g_iBinning)
// {
// case 1: // Einfach einsortieren
// if (m_pBin[iz*g_iSDFResSqr + iy*g_iSDFResolution + ix] < v)
// m_pBin[iz*g_iSDFResSqr + iy*g_iSDFResolution + ix] = v;
// break;
// case 2: // Auf 8 Bins aufspalten
x -= ix;
y -= iy;
z -= iz;
tx = 1-x;
ty = 1-y;
tz = 1-z;
if (m_pBin[iz*g_iSDFResSqr + iy*g_iSDFResolution + ix] < tx*ty*tz*v)
m_pBin[iz*g_iSDFResSqr + iy*g_iSDFResolution + ix] = tx*ty*tz*v;
if (m_pBin[iz*g_iSDFResSqr + iy*g_iSDFResolution + ix +1] < x*ty*tz*v)
m_pBin[iz*g_iSDFResSqr + iy*g_iSDFResolution + ix +1] = x*ty*tz*v;
if (m_pBin[iz*g_iSDFResSqr + (iy+1)*g_iSDFResolution + ix] < tx* y*tz*v)
m_pBin[iz*g_iSDFResSqr + (iy+1)*g_iSDFResolution + ix] = tx* y*tz*v;
if (m_pBin[iz*g_iSDFResSqr + (iy+1)*g_iSDFResolution + ix +1] < x* y*tz*v)
m_pBin[iz*g_iSDFResSqr + (iy+1)*g_iSDFResolution + ix +1] = x* y*tz*v;
if (m_pBin[(iz+1)*g_iSDFResSqr + iy*g_iSDFResolution + ix] < tx*ty* z*v)
m_pBin[(iz+1)*g_iSDFResSqr + iy*g_iSDFResolution + ix] = tx*ty* z*v;
if (m_pBin[(iz+1)*g_iSDFResSqr + iy*g_iSDFResolution + ix +1] < x*ty* z*v)
m_pBin[(iz+1)*g_iSDFResSqr + iy*g_iSDFResolution + ix +1] = x*ty* z*v;
if (m_pBin[(iz+1)*g_iSDFResSqr + (iy+1)*g_iSDFResolution + ix] < tx* y* z*v)
m_pBin[(iz+1)*g_iSDFResSqr + (iy+1)*g_iSDFResolution + ix] = tx* y* z*v;
if (m_pBin[(iz+1)*g_iSDFResSqr + (iy+1)*g_iSDFResolution + ix +1] < x* y* z*v)
m_pBin[(iz+1)*g_iSDFResSqr + (iy+1)*g_iSDFResolution + ix +1] = x* y* z*v;
// break;
// default:
// printf("CMSDF::AddToBin(): Error!\n");
// break;
// }
BXOUT;
}*/
/*
void CMRDF::AddToBin(double d, double val[3])
{
double p, v;
int ip;
if (d > g_fRDFRadius)
return;
v = length(val);
m_fBinEntries++;
p = (d/g_fRDFRadius)*(g_iRDFResolution-1.0);
ip = floor(p);
switch(g_iBinning)
{
case 1: // Einfach einsortieren
m_pBin [ip] += v;
m_pRefBin[ip] += 1.0;
break;
case 2: // Auf 2 Bins aufspalten
p -= ip;
m_pBin [ip] += v*(1-p);
m_pBin [ip+1] += v* p;
m_pRefBin[ip] += (1-p);
m_pRefBin[ip+1] += p;
break;
default:
printf("CMRDF::AddToBin(): Error!\n");
break;
}
}
*/
CAF::CAF()
{
m_pBin = NULL;
m_pDBin = NULL;
m_faEntries.SetName("CAF::m_faEntries");
}
CAF::~CAF()
{
}
void CAF::AddToBin(double x, double y)
{
BXIN;
double p;
int ip;
if ((x < m_fMinVal) || (x > m_fMaxVal))
{
BXOUT;
return;
}
m_fBinEntries++;
p = ((x-m_fMinVal)/(m_fMaxVal-m_fMinVal))*(m_iResolution-1.0f);
ip = (int)floor(p);
// switch(g_iBinning)
// {
// case 1: // Einfach einsortieren
// m_pBin[ip] += y;
// m_faEntries[ip]++;
// break;
// case 2: // Auf 2 Bins aufspalten
p -= ip;
m_pBin[ip] += (1-p)*y;
m_pBin[ip+1] += p *y;
m_faEntries[ip] += (1-p);
m_faEntries[ip+1] += p;
// break;
// default:
// printf("CDF::AddToBin(): Error!\n");
// break;
// }
BXOUT;
}
void CAF::AddToBin_Index(int i, double y)
{
BXIN;
if ((i < 0) || (i >= m_iResolution))
{
BXOUT;
return;
}
m_fBinEntries++;
// switch(g_iBinning)
// {
// case 1: // Einfach einsortieren
// m_pBin[ip] += y;
// m_faEntries[ip]++;
// break;
// case 2: // Auf 2 Bins aufspalten
m_pBin[i] += y;
m_faEntries[i]++;
// break;
// default:
// printf("CDF::AddToBin(): Error!\n");
// break;
// }
BXOUT;
}
void CAF::BuildAverage()
{
BTIN;
int z;
for (z=0;zm_waSingleMolIndex.GetSize();
if (f < m_pBin[z2][z])
f = m_pBin[z2][z];
}
}
BTOUT;
return f;
}*/
/*void CMSDF::Create()
{
BTIN;
int z;
m_fBinEntries = 0;
m_pBin = new double[g_iSDFResTri];
m_pRefBin = new double[g_iSDFResTri];
// m_pDBin[0] = new double[g_iSDFResTri];
// m_pDBin[1] = new double[g_iSDFResTri];
// m_pDBin[2] = new double[g_iSDFResTri];
for (z=0;z.
*****************************************************************************/
#ifndef BINTOOLS_H
#define BINTOOLS_H
#include
#include
#include "xvector3.h"
#include "xdoublearray.h"
#include "backtrace.h"
/*class CS6DF : public CxObject
{
public:
CS6DF();
~CS6DF();
void AddToBin(const CxVector3 &vec, const CxVector3 &val);
double NormalizeBin(double mi, double ma);
double PPMBin();
void Write(const char *prefix, const char *name, const char *suffix);
void Create();
void WriteHistogram(const char *prefix, const char *name, const char *suffix);
void CalcHistogram();
// double m_fRadius;
// int m_iResolution, m_iResSqr, m_iResTri;
int m_iLevelCount;
double m_fLevelThres[32];
double *m_pHistogram[32];
// double *m_pDHistogram[32];
double *m_pBin[32];
// double *m_pDBin[3][32];
double m_fMaxP[32];
// double m_fMaxDP[32];
double m_fBinEntries[32];
double m_fGesBinEntries;
};
class CMSDF : public CxObject
{
public:
CMSDF() { };
~CMSDF() { };
void AddToBinMean(const CxVector3 &vec, const CxVector3 &val);
void AddToBinMax(const CxVector3 &vec, const CxVector3 &val);
double NormalizeBin(double mi, double ma);
void Write(const char *prefix, const char *name, const char *suffix);
void Create();
void CalcAvg();
void WriteHistogram(const char *prefix, const char *name, const char *suffix);
void CalcHistogram();
void NormHistogramIntegral();
// double *m_pDBin[3];
double m_fMaxAvg;
double *m_pHistogram;
// double m_fRadius;
// int m_iResolution, m_iResSqr, m_iResTri;
double *m_pBin;
double *m_pRefBin;
double m_fBinEntries;
};
class CMRDF
{
public:
CMRDF() { };
~CMRDF() { };
void AddToBin(double d, double vec[3]);
double NormalizeBin(double mi, double ma);
void Write(char *s);
void Create();
int m_iLevelCount;
double m_fLevelMin, m_fLevelMax;
double *m_pDBin[3];
// double m_fRadius;
// int m_iResolution;
double *m_pBin;
double *m_pRefBin;
double m_fBinEntries;
};
*/
class CAF : public CxObject
{
public:
void LinReg(int i1, int i2, double *a0, double *a1, double *r);
void CalcDeriv(double f);
CAF();
~CAF();
void AddToBin(double x, double y);
void AddToBin_Index(int i, double y);
void Write(const char *prefix, const char *name, const char *suffix);
void Create();
void BuildAverage();
double m_fMinVal, m_fMaxVal;
int m_iResolution;
double *m_pBin;
double *m_pDBin;
double m_fBinEntries;
CxDoubleArray m_faEntries;
};
class CNDF : public CxObject
{
public:
CNDF() { };
~CNDF() { };
// void MultiplyBin(double m);
// void AddToBin(double x, const CxVector3 &vec);
/* void AddToBin(double x, int y);
void AddToBin(double x, double y, double val);
double NormalizeBin(double mi, double ma);
double PPMBin();
void Write(const char *prefix, const char *name, const char *suffix);
void WriteCSV(const char *prefix, const char *name, const char *suffix);
void WriteXProjection(const char *prefix, const char *name, const char *suffix);
void WriteYProjection(const char *prefix, const char *name, const char *suffix);
void WriteMathematica(const char *prefix, const char *name, const char *suffix);
void WriteLogMathematica(const char *prefix, const char *name, const char *suffix);
void WriteVHDFLogMathematica(const char *prefix, const char *name, const char *suffix);
void Create();
void AngleCorrect();
void AngleCorrectX();
void CorrectRadialDistX();*/
void AddToBin(double *d);
int m_iDimensions;
double *m_fMinVal;
double *m_fMaxVal;
double *m_fFac;
int *m_iRes;
double *m_pBin;
double m_fBinEntries;
};
#endif
travis-src-151108/src/bintree.cpp 777 0 0 2110 12617464433 11675 0 /*****************************************************************************
TRAVIS - Trajectory Analyzer and Visualizer
http://www.travis-analyzer.de/
Copyright (c) 2009-2015 Martin Brehm
2012-2015 Martin Thomas
This file written by Martin Brehm.
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see .
*****************************************************************************/
#include "bintree.h"
CBinTree::CBinTree()
{
}
CBinTree::~CBinTree()
{
}
travis-src-151108/src/bintree.h 777 0 0 2240 12617464625 11351 0 /*****************************************************************************
TRAVIS - Trajectory Analyzer and Visualizer
http://www.travis-analyzer.de/
Copyright (c) 2009-2015 Martin Brehm
2012-2015 Martin Thomas
This file written by Martin Brehm.
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see .
*****************************************************************************/
#include "xobject.h"
class CBinTree : public CxObject
{
public:
CBinTree();
~CBinTree();
CBinTree *m_pParent;
CBinTree *m_pChildren[2];
void *m_pValue;
};
travis-src-151108/src/chiral.cpp 777 0 0 37276 12617464475 11562 0 /*****************************************************************************
TRAVIS - Trajectory Analyzer and Visualizer
http://www.travis-analyzer.de/
Copyright (c) 2009-2015 Martin Brehm
2012-2015 Martin Thomas
This file written by Martin Thomas.
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see .
*****************************************************************************/
#include "chiral.h"
#include "globalvar.h"
#include "maintools.h"
#include "xobarray.h"
//#define BUF_SIZE 4096
static CxObArray g_chiralObserv;
static bool g_fixTraj;
static FILE *g_fixedTrajFile;
CChiralObservation::CChiralObservation() {
int i, j;
// char buf[BUF_SIZE], buf2[BUF_SIZE];
// size_t remaining = BUF_SIZE;
CxString buf, buf2;
if(g_oaMolecules.GetSize() > 1) {
/*#ifdef TARGET_LINUX
remaining -= snprintf(buf, remaining, " Take atoms from which molecule (");
#else
remaining -= sprintf(buf, " Take atoms from which molecule (");
#endif*/
buf.sprintf(" Take atoms from which molecule (");
for(i = 0; i < g_oaMolecules.GetSize(); i++) {
/* if(remaining < 1)
break;
#ifdef TARGET_LINUX
size_t length = snprintf(buf2, remaining, "%s=%d", ((CMolecule *)g_oaMolecules[i])->m_sName, i+1);
#else
size_t length = sprintf(buf2, "%s=%d", ((CMolecule *)g_oaMolecules[i])->m_sName, i+1);
#endif
strncat(buf, buf2, remaining - 1);
remaining -= length;*/
buf2.sprintf("%s=%d", ((CMolecule *)g_oaMolecules[i])->m_sName, i+1);
buf.strcat(buf2);
if(i < g_oaMolecules.GetSize() - 1) {
/*#ifdef TARGET_LINUX
length = snprintf(buf2, remaining, ", ");
#else
length = sprintf(buf2, ", ");
#endif
strncat(buf, buf2, remaining - 1);
remaining -= length;*/
buf2.sprintf(", ");
buf.strcat(buf2);
}
}
// strncat(buf, ")? ", remaining - 1);
buf.strcat(")? ");
m_iShowMol = AskRangeInteger_ND(buf, 1, g_oaMolecules.GetSize()) - 1;
} else {
m_iShowMol = 0;
}
m_iShowMolCount = ((CMolecule *)g_oaMolecules[m_iShowMol])->m_laSingleMolIndex.GetSize();
while(true) {
// char buf[BUF_SIZE];
do {
mprintf(" Which atom to take from molecule %s? ", ((CMolecule *)g_oaMolecules[m_iShowMol])->m_sName);
inpprintf("! Which atom to take from molecule %s? ", ((CMolecule *)g_oaMolecules[m_iShowMol])->m_sName);
myget(&buf);
if(strlen(buf) == 0) {
eprintf("There is no default. Please enter a character string.\n");
continue;
}
} while(!ParseAtom(buf, m_iShowMol, _ty, _rty, _atom));
CMolAtom *ma = NULL;
CSingleMolecule *sm = (CSingleMolecule *)g_oaSingleMolecules[((CMolecule *)g_oaMolecules[m_iShowMol])->m_laSingleMolIndex[0]];
for(i = 0; i < sm->m_oaMolAtoms.GetSize(); i++) {
ma = (CMolAtom *)sm->m_oaMolAtoms[i];
if((ma->m_iType == _ty) && (ma->m_iNumber == _atom))
break;
ma = NULL;
}
if(ma == NULL) {
eprintf("Weird error.\n");
abort();
}
mprintf(" This atom has %d bonds.\n", ma->m_oaBonds.GetSize());
if(ma->m_oaBonds.GetSize() == 4) {
mprintf(" The connected atoms are ");
for(i = 0; i < 4; i++) {
if(i > 0)
mprintf(", ");
mprintf("%s%d", ((CAtom *)g_oaAtoms[sm->m_baAtomIndex[((CMolAtom *)ma->m_oaBonds[i])->m_iType]])->m_sName, ((CMolAtom *)ma->m_oaBonds[i])->m_iNumber+1);
}
mprintf(".\n");
break;
}
mprintf(RED, "Please choose an atom with 4 bonds\n");
}
_molAtoms.SetMaxSize(m_iShowMolCount);
_orderArrays.SetMaxSize(m_iShowMolCount);
for(i = 0; i < m_iShowMolCount; i++) {
CMolAtom *ma = NULL;
CSingleMolecule *sm = (CSingleMolecule *)g_oaSingleMolecules[((CMolecule *)g_oaMolecules[m_iShowMol])->m_laSingleMolIndex[i]];
for(j = 0; j < sm->m_oaMolAtoms.GetSize(); j++) {
ma = (CMolAtom *)sm->m_oaMolAtoms[j];
if((ma->m_iType == _ty) && (ma->m_iNumber == _atom))
break;
ma = NULL;
}
if(ma == NULL) {
eprintf("Weird error.\n");
abort();
}
_molAtoms.Add(ma);
CxIntArray *a;
try { a = new CxIntArray(); } catch(...) { a = NULL; }
if(a == NULL) NewException((double)sizeof(CxIntArray), __FILE__, __LINE__, __PRETTY_FUNCTION__);
a->SetSize(4);
_orderArrays.Add(a);
for(j = 0; j < 4; j++)
a->GetAt(j) = -1;
double ac;
int index = 0;
do {
ac = 0.0;
for(j = 0; j < 4; j++)
if((a->GetAt(j) == -1) && (((CMolAtom *)ma->m_oaBonds[j])->m_fAtomCode > ac))
ac = ((CMolAtom *)ma->m_oaBonds[j])->m_fAtomCode;
int minNum = sm->m_oaMolAtoms.GetSize();
int minIndex;
while(true) {
minIndex = 5;
for(j = 0; j < 4; j++) {
if((a->GetAt(j) == -1) && (((CMolAtom *)ma->m_oaBonds[j])->m_fAtomCode == ac) && (((CMolAtom *)ma->m_oaBonds[j])->m_iNumber < minNum)) {
minNum = ((CMolAtom *)ma->m_oaBonds[j])->m_iNumber;
minIndex = j;
}
}
if(minIndex == 5)
break;
a->GetAt(minIndex) = index++;
}
} while(ac > 0.0);
}
mprintf(" The priority of the connected atoms is ");
for(i = 0; i < 4; i++) {
int a = ((CxIntArray *)_orderArrays[0])->GetPosition(i);
if(i > 0)
mprintf(" > ");
mprintf("%s%d", ((CAtom *)g_oaAtoms[((CSingleMolecule *)g_oaSingleMolecules[((CMolecule *)g_oaMolecules[m_iShowMol])->m_laSingleMolIndex[0]])->m_baAtomIndex[((CMolAtom *)((CMolAtom *)_molAtoms[0])->m_oaBonds[a])->m_iType]])->m_sName, ((CMolAtom *)((CMolAtom *)_molAtoms[0])->m_oaBonds[a])->m_iNumber+1);
}
mprintf(".\n");
if(g_fixTraj) {
_fixTraj = AskYesNo("\n Adjust chirality for this atom (y/n)? [yes] ", true);
if(_fixTraj) {
// char buf[BUF_SIZE], buf2[BUF_SIZE];
// buf[0] = 0;
// size_t remaining = BUF_SIZE;
buf.sprintf("");
for(i = 0; i < 4; i++) {
int a = ((CxIntArray *)_orderArrays[0])->GetPosition(i);
/*#ifdef TARGET_LINUX
size_t length = snprintf(buf2, BUF_SIZE, "%s%d=%d", ((CAtom *)g_oaAtoms[((CSingleMolecule *)g_oaSingleMolecules[((CMolecule *)g_oaMolecules[m_iShowMol])->m_laSingleMolIndex[0]])->m_baAtomIndex[((CMolAtom *)((CMolAtom *)_molAtoms[0])->m_oaBonds[a])->m_iType]])->m_sName, ((CMolAtom *)((CMolAtom *)_molAtoms[0])->m_oaBonds[a])->m_iNumber+1, i+1);
#else
size_t length = sprintf(buf2, "%s%d=%d", ((CAtom *)g_oaAtoms[((CSingleMolecule *)g_oaSingleMolecules[((CMolecule *)g_oaMolecules[m_iShowMol])->m_laSingleMolIndex[0]])->m_baAtomIndex[((CMolAtom *)((CMolAtom *)_molAtoms[0])->m_oaBonds[a])->m_iType]])->m_sName, ((CMolAtom *)((CMolAtom *)_molAtoms[0])->m_oaBonds[a])->m_iNumber+1, i+1);
#endif
strncat(buf, buf2, remaining - 1);
remaining -= length;*/
buf2.sprintf("%s%d=%d", ((CAtom *)g_oaAtoms[((CSingleMolecule *)g_oaSingleMolecules[((CMolecule *)g_oaMolecules[m_iShowMol])->m_laSingleMolIndex[0]])->m_baAtomIndex[((CMolAtom *)((CMolAtom *)_molAtoms[0])->m_oaBonds[a])->m_iType]])->m_sName, ((CMolAtom *)((CMolAtom *)_molAtoms[0])->m_oaBonds[a])->m_iNumber+1, i+1);
buf.strcat(buf2);
if(i < 3) {
/*#ifdef TARGET_LINUX
length = snprintf(buf2, BUF_SIZE, ", ");
#else
length = sprintf(buf2, ", ");
#endif
strncat(buf, buf2, remaining - 1);
remaining -= length;*/
buf2.sprintf(", ");
buf.strcat(buf2);
}
}
mprintf(" Please enter the atoms to swap: (%s)\n", (const char*)buf);
int a1 = AskRangeInteger_ND(" 1st atom: ", 1, 4);
int a2 = AskRangeInteger_ND(" 2nd atom: ", 1, 4);
if(((CMolAtom *)((CMolAtom *)_molAtoms[i])->m_oaBonds[((CxIntArray *)_orderArrays[i])->GetPosition(a1-1)])->m_fAtomCode != ((CMolAtom *)((CMolAtom *)_molAtoms[i])->m_oaBonds[((CxIntArray *)_orderArrays[i])->GetPosition(a2-1)])->m_fAtomCode)
eprintf("Warning: These atoms are not equivalent!");
_swapOffsets[0].SetMaxSize(m_iShowMolCount);
_swapOffsets[1].SetMaxSize(m_iShowMolCount);
for(i = 0; i < m_iShowMolCount; i++) {
_swapOffsets[0].Add(((CMolAtom *)((CMolAtom *)_molAtoms[i])->m_oaBonds[((CxIntArray *)_orderArrays[i])->GetPosition(a1-1)])->m_iOffset);
_swapOffsets[1].Add(((CMolAtom *)((CMolAtom *)_molAtoms[i])->m_oaBonds[((CxIntArray *)_orderArrays[i])->GetPosition(a2-1)])->m_iOffset);
}
_fixToR = AskYesNo(" Adjust chirality to R (y) or S (n)? [yes] ", true);
}
} else {
_fixTraj = false;
}
}
CChiralObservation::~CChiralObservation() {
int i;
for(i = 0; i < m_iShowMolCount; i++) {
delete (CxIntArray *)_orderArrays[i];
delete (CxFloatArray *)_timedev[i];
}
}
void CChiralObservation::initialize() {
int i;
int n;
if(g_iTrajSteps != -1)
n = (int)(1.1 * g_iTrajSteps / g_iStride);
else
n = 10000;
mprintf(" Absolute configuration time development: Trying to allocate %s of memory...\n", FormatBytes((double)m_iShowMolCount * n * sizeof(float)));
for(i = 0; i < m_iShowMolCount; i++) {
CxFloatArray *a;
try { a = new CxFloatArray(); } catch(...) { a = NULL; }
if(a == NULL) NewException((double)sizeof(CxFloatArray), __FILE__, __LINE__, __PRETTY_FUNCTION__);
a->SetMaxSize(n);
a->SetGrow((int)(0.1 * n));
_timedev.Add(a);
}
}
void CChiralObservation::process(CTimeStep *ts) {
int i;
for(i = 0; i < m_iShowMolCount; i++) {
CMolAtom *ma = (CMolAtom *)_molAtoms[i];
CxIntArray *a = (CxIntArray *)_orderArrays[i];
CxVector3 vec1, vec2, vec3;
vec1 = FoldVector(ts->m_vaCoords[((CMolAtom *)ma->m_oaBonds[a->GetPosition(0)])->m_iOffset] - ts->m_vaCoords[((CMolAtom *)ma->m_oaBonds[a->GetPosition(1)])->m_iOffset]);
vec2 = FoldVector(ts->m_vaCoords[ma->m_iOffset] - ts->m_vaCoords[((CMolAtom *)ma->m_oaBonds[a->GetPosition(2)])->m_iOffset]);
vec3 = FoldVector(ts->m_vaCoords[((CMolAtom *)ma->m_oaBonds[a->GetPosition(2)])->m_iOffset] - ts->m_vaCoords[((CMolAtom *)ma->m_oaBonds[a->GetPosition(1)])->m_iOffset]);
float dih = Dihedral(vec1, vec2, vec3, false);
((CxFloatArray *)_timedev[i])->Add(dih);
}
}
void CChiralObservation::finalize() {
int i, j;
// char name[BUF_SIZE];
CxString name;
/*#ifdef TARGET_LINUX
snprintf(name, BUF_SIZE, "chiral_%s_%s%d.dat", ((CMolecule *)g_oaMolecules[m_iShowMol])->m_sName, ((CAtom *)g_oaAtoms[((CSingleMolecule *)g_oaSingleMolecules[((CMolecule *)g_oaMolecules[m_iShowMol])->m_laSingleMolIndex[0]])->m_baAtomIndex[((CMolAtom *)_molAtoms[0])->m_iType]])->m_sName, ((CMolAtom *)_molAtoms[0])->m_iNumber+1);
#else
sprintf(name, "chiral_%s_%s%d.dat", ((CMolecule *)g_oaMolecules[m_iShowMol])->m_sName, ((CAtom *)g_oaAtoms[((CSingleMolecule *)g_oaSingleMolecules[((CMolecule *)g_oaMolecules[m_iShowMol])->m_laSingleMolIndex[0]])->m_baAtomIndex[((CMolAtom *)_molAtoms[0])->m_iType]])->m_sName, ((CMolAtom *)_molAtoms[0])->m_iNumber+1);
#endif*/
name.sprintf("chiral_%s_%s%d.dat", ((CMolecule *)g_oaMolecules[m_iShowMol])->m_sName, ((CAtom *)g_oaAtoms[((CSingleMolecule *)g_oaSingleMolecules[((CMolecule *)g_oaMolecules[m_iShowMol])->m_laSingleMolIndex[0]])->m_baAtomIndex[((CMolAtom *)_molAtoms[0])->m_iType]])->m_sName, ((CMolAtom *)_molAtoms[0])->m_iNumber+1);
mprintf(" Writing chirality data to %s...\n", (const char*)name);
FILE *chiralFile = OpenFileWrite(name, false);
for(i = 0; i < ((CxFloatArray *)_timedev[0])->GetSize(); i++) {
fprintf(chiralFile, "%d", i+1);
for(j = 0; j < m_iShowMolCount; j++) {
if(i > 0) {
if((((CxFloatArray *)_timedev[j])->GetAt(i)) > 0.0f && (((CxFloatArray *)_timedev[j])->GetAt(i-1) <= 0.0f))
mprintf(RED, "Warning: Molecule %d changed configuration from S to R in step %d.\n", j+1, i+1);
if((((CxFloatArray *)_timedev[j])->GetAt(i)) <= 0.0f && (((CxFloatArray *)_timedev[j])->GetAt(i-1) > 0.0f))
mprintf(RED, "Warning: Molecule %d changed configuration from R to S in step %d.\n", j+1, i+1);
}
fprintf(chiralFile, " %s", ((CxFloatArray *)_timedev[j])->GetAt(i) > 0.0f ? "R" : "S");
}
fprintf(chiralFile, "\n");
}
fclose(chiralFile);
}
int CChiralObservation::swapAtom(int offset) {
if(!_fixTraj)
return offset;
int a = _swapOffsets[0].GetPosition(offset);
if(a != -1) {
bool lastStepR = ((CxFloatArray *)_timedev[a])->GetAt(((CxFloatArray *)_timedev[a])->GetSize()-1) > 0.0f;
if(lastStepR != _fixToR)
return _swapOffsets[1].GetAt(a);
else
return offset;
} else {
a = _swapOffsets[1].GetPosition(offset);
if(a != -1) {
bool lastStepR = ((CxFloatArray *)_timedev[a])->GetAt(((CxFloatArray *)_timedev[a])->GetSize()-1) > 0.0f;
if(lastStepR != _fixToR)
return _swapOffsets[0].GetAt(a);
else
return offset;
}
}
return offset;
}
bool gatherChiral() {
g_fixTraj = AskYesNo(" Swap equivalent atoms to have same chirality in all molecules (y/n)? [no] ", false);
if(g_fixTraj)
g_bKeepOriginalCoords = true;
mprintf("\n");
while(true) {
mprintf(YELLOW, ">>> Chirality Observation %d >>>\n\n", g_chiralObserv.GetSize() + 1);
CChiralObservation *obs;
try { obs = new CChiralObservation(); } catch(...) { obs = NULL; }
if(obs == NULL) NewException((double)sizeof(CChiralObservation), __FILE__, __LINE__, __PRETTY_FUNCTION__);
g_chiralObserv.Add(obs);
mprintf(YELLOW, "\n<<< End of Chirality Observation %d <<<\n\n", g_chiralObserv.GetSize());
if(!AskYesNo(" Add another observation (y/n)? [no] ", false))
break;
mprintf("\n");
}
mprintf("\n");
return true;
}
bool initializeChiral() {
int i;
CxString filename, buf;
if(g_fixTraj) {
// char filename[BUF_SIZE];
#ifdef TARGET_LINUX
// char buf[BUF_SIZE];
// strncpy(buf, g_sInputTraj, BUF_SIZE);
// buf[BUF_SIZE-1] = 0;
buf.strcpy(g_sInputTraj);
char *p = strrchr(buf.GetWritePointer(), '/');
if (p == NULL)
p = buf.GetWritePointer();
else
p++;
size_t s = strcspn(p, ".");
if ((int)s > buf.GetLength() - 8)
s = (size_t)buf.GetLength() - 8;
// strncpy(filename, p, s);
filename.strcpy(p);
filename(s) = 0;
// strcat(filename, "_out.xyz");
filename.strcat("_out.xyz");
#else
// sprintf(filename, "out.xyz");
filename.sprintf("out.xyz");
#endif
mprintf(" Saving processed trajectory as %s\n\n", (const char*)filename);
g_fixedTrajFile = OpenFileWrite(filename, false);
}
for(i = 0; i < g_chiralObserv.GetSize(); i++) {
mprintf(" Initializing Chirality Observation %d...\n", i+1);
((CChiralObservation *)g_chiralObserv[i])->initialize();
}
return true;
}
void processChiral(CTimeStep *ts) {
int i, j;
for(i = 0; i < g_chiralObserv.GetSize(); i++) {
((CChiralObservation *)g_chiralObserv[i])->process(ts);
}
if(g_fixTraj) {
CxIntArray fixedOrder;
fixedOrder.SetMaxSize(g_iGesAtomCount);
for(i = 0; i < g_iGesAtomCount; i++) {
int si = i;
for(j = 0; j < g_chiralObserv.GetSize(); j++) {
si = ((CChiralObservation *)g_chiralObserv[j])->swapAtom(i);
if(si != i)
break;
}
fixedOrder.Add(si);
}
fprintf(g_fixedTrajFile, "%d\n", fixedOrder.GetSize());
if(ts->m_pComment != NULL)
fprintf(g_fixedTrajFile, "%s\n", ts->m_pComment);
else
fprintf(g_fixedTrajFile, "\n");
for(i = 0; i < fixedOrder.GetSize(); i++) {
fprintf(g_fixedTrajFile, "%4s %14.10f %14.10f %14.10f\n", ((CAtom *)g_oaAtoms[g_waAtomRealElement[fixedOrder[i]]])->m_sName, ts->m_vaCoords_Original[fixedOrder[i]][0] / 100.0f, ts->m_vaCoords_Original[fixedOrder[i]][1] / 100.0f, ts->m_vaCoords_Original[fixedOrder[i]][2] / 100.0f);
}
}
}
void finalizeChiral() {
int i;
if(g_fixTraj) {
fclose(g_fixedTrajFile);
}
for(i = 0; i < g_chiralObserv.GetSize(); i++) {
mprintf(YELLOW, ">>> Chirality Observation %d >>>\n\n", i+1);
((CChiralObservation *)g_chiralObserv[i])->finalize();
mprintf(YELLOW, "\n<<< End of Chirality Observation %d <<<\n\n", i+1);
}
for(i = 0; i < g_chiralObserv.GetSize(); i++)
delete (CChiralObservation *)g_chiralObserv[i];
}
travis-src-151108/src/chiral.h 777 0 0 3112 12617464566 11166 0 /*****************************************************************************
TRAVIS - Trajectory Analyzer and Visualizer
http://www.travis-analyzer.de/
Copyright (c) 2009-2015 Martin Brehm
2012-2015 Martin Thomas
This file written by Martin Thomas.
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see .
*****************************************************************************/
#ifndef CHIRAL_H
#define CHIRAL_H
#include "moltools.h"
#include "xobarray.h"
class CTimeStep;
class CChiralObservation: public CObservation
{
public:
CChiralObservation();
~CChiralObservation();
void initialize();
void process(CTimeStep *ts);
void finalize();
int swapAtom(int offset);
private:
unsigned char _ty, _rty, _atom;
CxObArray _molAtoms;
CxObArray _orderArrays;
CxObArray _timedev;
bool _fixTraj;
CxIntArray _swapOffsets[2];
bool _fixToR;
};
bool gatherChiral();
bool initializeChiral();
void processChiral(CTimeStep *ts);
void finalizeChiral();
#endif
travis-src-151108/src/config.h 777 0 0 4772 12617510477 11177 0 /*****************************************************************************
TRAVIS - Trajectory Analyzer and Visualizer
http://www.travis-analyzer.de/
Copyright (c) 2009-2015 Martin Brehm
2012-2015 Martin Thomas
This file written by Martin Brehm.
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see .
*****************************************************************************/
#ifndef CONFIG_H
#define CONFIG_H
#define SOURCE_VERSION "Nov 07 2015"
/* Please uncomment / comment out the flags you want to use / not to use. */
// You have to change this according to your target Operating System.
// For a generic platform-independent build, comment out both lines.
//#define TARGET_WINDOWS
#define TARGET_LINUX
// Use color for screen output?
#define USE_COLOR
// Maximum number of bonds any atom may form
#define MAX_BONDS 12
// Use the FFTW library? Otherwise, the built-in KISS-FFT routine is used (default)
//#define USE_FFTW
// Bound checking in dynamic arrays?
#define DEBUG_ARRAYS
// Handle volumetric data in single or double precision? Active=double, inactive=single
#define VORI_DOUBLE
#ifdef VORI_DOUBLE
#define VORI_FLOAT double
#else
#define VORI_FLOAT float
#endif
/***************************************************************************/
// Some "hardcore" debug flags
// Warning: They may drastically decrease performance
/***************************************************************************/
// Activate debug backtrace?
//#define DEBUG_BACKTRACE
//#define DEBUG_EXTENDED_BACKTRACE
//#define DEBUG_DATABASE
//#define DEBUG_CSTRING
//#define DEBUG_MATULTRA
//#define DEBUG_CVECTOR3
//#define DEBUG_CDVECTOR3
//#define DEBUG_COBARRAY
//#define DEBUG_CPTRARRAY
//#define DEBUG_CWORDARRAY
//#define DEBUG_CLONGARRAY
//#define DEBUG_CINTARRAY
//#define DEBUG_CFLOATARRAY
//#define DEBUG_CDOUBLEARRAY
//#define DEBUG_CVEC3ARRAY
//#define DEBUG_CDVEC3ARRAY
#endif
travis-src-151108/src/conversion.h 777 0 0 4563 12617464607 12120 0 /*****************************************************************************
TRAVIS - Trajectory Analyzer and Visualizer
http://www.travis-analyzer.de/
Copyright (c) 2009-2015 Martin Brehm
2012-2015 Martin Thomas
This file written by Martin Thomas.
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see .
*****************************************************************************/
#ifndef CONVERSION_H
#define CONVERSION_H
// Physical constants
#define CONST_BOHR_MAGNETON (927.400968E-26) // CODATA 2010, Bohr magneton in A*m^2
#define CONST_BOHR_RADIUS (0.52917721092E-10) // CODATA 2010, Bohr radius in m
#define CONST_ELEMENTARY_CHARGE (1.602176565E-19) // CODATA 2010, Elementary charge in C
#define CONST_SPEED_OF_LIGHT (299792458.0) // CODATA 2010, Vacuum speed of light in m/s
// Length conversion
#define LEN_AU2PM (52.917721092) // Atomic units to pm: CONST_BOHR_RADIUS*1E12
// Dipole moment conversion
#define DIP_DEBYE2CM (3.335640952E-30) // Debye to C*m: 1E-21/CONST_SPEED_OF_LIGHT
#define DIP_EPM2DEBYE (0.04803204506) // Elementary charge*pm to Debye: CONST_ELEMENTARY_CHARGE*CONST_SPEED_OF_LIGHT*1E9
// Total current conversion
#define CURR_AUFS2MBPM (9.142057808E-4) // Atomic unit of dipole moment/fs to Bohr magneton/pm: CONST_ELEMENTARY_CHARGE*CONST_BOHR_RADIUS*1E3/CONST_BOHR_MAGNETON
#define CURR_EMS2MBPM (1.727598547E-8) // Elementary charge*m/s to Bohr magneton/pm: CONST_ELEMENTARY_CHARGE*1E-12/CONST_BOHR_MAGNETON
// Magnetic moment conversion
#define MAG_AUPMFS2MB (9.142057808E-4) // Atomic unit of dipole moment*pm/fs to Bohr magneton: CONST_ELEMENTARY_CHARGE*CONST_BOHR_RADIUS*1E3/CONST_BOHR_MAGNETON
#define MAG_EPMMS2MB (1.727598547E-8) // Elementary charge*pm*m/s to Bohr magneton: CONST_ELEMENTARY_CHARGE*1E-12/CONST_BOHR_MAGNETON
#endif
travis-src-151108/src/dacf.cpp 777 0 0 121303 12617464440 11206 0 /*****************************************************************************
TRAVIS - Trajectory Analyzer and Visualizer
http://www.travis-analyzer.de/
Copyright (c) 2009-2015 Martin Brehm
2012-2015 Martin Thomas
This file written by Martin Brehm.
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see .
*****************************************************************************/
#include "dacf.h"
#include "globalvar.h"
CDACFSub::CDACFSub()
{
m_bDistTrace = false;
m_bNewMode = false;
m_fEqCounter = 0;
}
CDACFSub::~CDACFSub()
{
}
CDACF::CDACF()
{
m_bLifetimeSpectrum = false;
m_oaSubDACFs.SetName("CDACF::m_oaSubDACFs");
m_faWeight1.SetName("CDACF::m_faWeight1");
m_faWeight2.SetName("CDACF::m_faWeight2");
m_oaLTSpectra.SetName("CDACF::m_oaLTSpectra");
}
CDACF::~CDACF()
{
}
void CDACF::Parse()
{
int z, z2, ti;
float tf, tf2;
CDACFSub *ds;
CxFloatArray fa;
CxIntArray wa;
// char buf[256], buf2[256];
CxString buf, buf2;
if (g_oaMolecules.GetSize() > 1)
{
// sprintf(buf," Enter first molecule for aggregation (");
buf.sprintf(" Enter first molecule for aggregation (");
for (z=0;zm_sName,z+1);
// strcat(buf,buf2);
// if (z < g_oaMolecules.GetSize()-1)
// strcat(buf,", ");
buf2.sprintf("%s=%d",((CMolecule*)g_oaMolecules[z])->m_sName,z+1);
buf.strcat(buf2);
if (z < g_oaMolecules.GetSize()-1)
buf.strcat(", ");
}
// strcat(buf,"): ");
buf.strcat("): ");
m_iFirstMol = AskRangeInteger_ND(buf,1,g_oaMolecules.GetSize()) - 1;
// sprintf(buf," Enter second molecule for aggregation (");
buf.sprintf(" Enter second molecule for aggregation (");
for (z=0;zm_sName,z+1);
// strcat(buf,buf2);
// if (z < g_oaMolecules.GetSize()-1)
// strcat(buf,", ");
buf2.sprintf("%s=%d",((CMolecule*)g_oaMolecules[z])->m_sName,z+1);
buf.strcat(buf2);
if (z < g_oaMolecules.GetSize()-1)
buf.strcat(", ");
}
// strcat(buf,"): ");
buf.strcat("): ");
m_iSecondMol = AskRangeInteger_ND(buf,1,g_oaMolecules.GetSize()) - 1;
} else
{
m_iFirstMol = 0;
m_iSecondMol = 0;
}
mprintf(" Observing aggregates between %s and %s.\n\n",((CMolecule*)g_oaMolecules[m_iFirstMol])->m_sName,((CMolecule*)g_oaMolecules[m_iSecondMol])->m_sName);
// sprintf(buf,"%s_%s",((CMolecule*)g_oaMolecules[m_iFirstMol])->m_sName,((CMolecule*)g_oaMolecules[m_iSecondMol])->m_sName);
buf.sprintf("%s_%s",((CMolecule*)g_oaMolecules[m_iFirstMol])->m_sName,((CMolecule*)g_oaMolecules[m_iSecondMol])->m_sName);
try { m_sName = new char[strlen(buf)+1]; } catch(...) { m_sName = NULL; }
if (m_sName == NULL) NewException((double)(strlen(buf)+1)*sizeof(char),__FILE__,__LINE__,__PRETTY_FUNCTION__);
strcpy(m_sName,buf);
if (g_bDACF)
{
if (g_iTrajSteps != -1)
m_iDACFRes = AskUnsignedInteger(" Enter the depth (resolution) of the DACF in time steps: [%d] ",int(g_iTrajSteps*0.75),int(g_iTrajSteps*0.75));
else m_iDACFRes = AskUnsignedInteger(" Enter the depth (resolution) of the DACF in time steps: [5000] ",5000);
m_bFitDACF = AskYesNo(" Fit poly-exponential functions to DACF and integrate over [0,infinity) (y/n)? [yes] ",true);
if (m_bFitDACF)
{
mprintf("\n TRAVIS will fit functions with different count of exponential terms to your data.\n");
mprintf(" This enables you to see how many different processes contribute to your decay.\n\n");
m_iFitDegreeMin = AskUnsignedInteger(" How many exponential terms to use at least: [1] ",1);
m_iFitDegreeMax = AskUnsignedInteger(" How many exponential terms to use at most: [4] ",4);
mprintf("\n");
}
m_bLifetimeSpectrum = false;
}
if (g_bNbExchange)
{
if (g_iTrajSteps != -1)
m_pNbExchange->m_iTimeDepth = AskUnsignedInteger(" Enter the depth (resolution) of the neighborhood exchange functions in time steps: [%d] ",int(g_iTrajSteps*0.75),int(g_iTrajSteps*0.75));
else m_pNbExchange->m_iTimeDepth = AskUnsignedInteger(" Enter the depth (resolution) of the neighborhood exchange functions in time steps: [5000] ",5000);
}
if (g_bDDisp)
{
g_bKeepUnfoldedCoords = true;
try { m_pCenterAtoms1 = new CAtomGroup(); } catch(...) { m_pCenterAtoms1 = NULL; }
if (m_pCenterAtoms1 == NULL) NewException((double)sizeof(CAtomGroup),__FILE__,__LINE__,__PRETTY_FUNCTION__);
try { m_pCenterAtoms2 = new CAtomGroup(); } catch(...) { m_pCenterAtoms2 = NULL; }
if (m_pCenterAtoms2 == NULL) NewException((double)sizeof(CAtomGroup),__FILE__,__LINE__,__PRETTY_FUNCTION__);
mprintf(YELLOW,"\n*** Dimer Displacement\n\n");
mprintf(" The \"dimer center\" is the weightened average of 2 atoms from the monomers.\n\n");
_ca1: mprintf(" Enter atoms from 1st molecule [center of mass]: ");
inpprintf("! Enter atoms from 1st molecule [center of mass]:\n");
myget(&buf);
if (strlen(buf)!=0)
{
if (!m_pCenterAtoms1->ParseAtoms((CMolecule*)g_oaMolecules[m_iFirstMol],buf))
{
eprintf("Wrong input.\n");
inpprintf("! Wrong input.\n");
goto _ca1;
}
} else
{
if (!m_pCenterAtoms1->ParseAtoms((CMolecule*)g_oaMolecules[m_iFirstMol],"#2"))
{
eprintf("Weird error.\n");
inpprintf("! Weird error.\n");
abort();
}
}
if (m_pCenterAtoms1->m_iAtomGes > 1)
{
_wm1again: ti = AskRangeInteger(" Weight Atoms in 1st mol. uniform (1), by mass (2) or manually (3)? [2]",1,3,2);
switch(ti)
{
case 1:
for (z=0;zm_iAtomGes;z++)
m_faWeight1.Add(1.0f);
break;
case 2:
for (z=0;zm_baAtomType.GetSize();z++)
for (z2=0;z2<((CxIntArray*)m_pCenterAtoms1->m_oaAtoms[z])->GetSize();z2++)
m_faWeight1.Add(((CAtom*)g_oaAtoms[m_pCenterAtoms1->m_baRealAtomType[z]])->m_pElement->m_fMass);
break;
case 3:
for (z=0;zm_baAtomType.GetSize();z++)
for (z2=0;z2<((CxIntArray*)m_pCenterAtoms1->m_oaAtoms[z])->GetSize();z2++)
{
tf = AskFloat(" Enter weight for %s%d: [1.0] ",1.0f,((CAtom*)g_oaAtoms[m_pCenterAtoms1->m_baRealAtomType[z]])->m_sName,((CxIntArray*)m_pCenterAtoms1->m_oaAtoms[z])->GetAt(z2)+1);
m_faWeight1.Add(tf);
}
break;
default:
goto _wm1again;
}
tf = 0;
for (z=0;zParseAtoms((CMolecule*)g_oaMolecules[m_iSecondMol],buf))
{
eprintf("Wrong input.\n");
inpprintf("! Wrong input.\n");
goto _ca2;
}
} else
{
if (!m_pCenterAtoms2->ParseAtoms((CMolecule*)g_oaMolecules[m_iSecondMol],"#2"))
{
eprintf("Weird error.\n");
inpprintf("! Weird error.\n");
abort();
}
}
if (m_pCenterAtoms2->m_iAtomGes > 1)
{
_wm2again: ti = AskRangeInteger(" Weight atoms in 2nd mol. uniform (1), by mass (2) or manually (3)? [2]",1,3,2);
switch(ti)
{
case 1:
for (z=0;zm_iAtomGes;z++)
m_faWeight2.Add(1.0f);
break;
case 2:
for (z=0;zm_baAtomType.GetSize();z++)
for (z2=0;z2<((CxIntArray*)m_pCenterAtoms2->m_oaAtoms[z])->GetSize();z2++)
m_faWeight2.Add(((CAtom*)g_oaAtoms[m_pCenterAtoms2->m_baRealAtomType[z]])->m_pElement->m_fMass);
break;
case 3:
for (z=0;zm_baAtomType.GetSize();z++)
for (z2=0;z2<((CxIntArray*)m_pCenterAtoms2->m_oaAtoms[z])->GetSize();z2++)
{
tf = AskFloat(" Enter weight for %s%d: [1.0] ",1.0f,((CAtom*)g_oaAtoms[m_pCenterAtoms2->m_baRealAtomType[z]])->m_sName,((CxIntArray*)m_pCenterAtoms2->m_oaAtoms[z])->GetAt(z2)+1);
m_faWeight2.Add(tf);
}
break;
default:
goto _wm2again;
}
tf = 0;
for (z=0;zm_fMass;
tf2 = ((CMolecule*)g_oaMolecules[m_iSecondMol])->m_fMass;
m_fWeightMol1 = tf / (tf+tf2);
break;
case 3:
tf = AskFloat(" Enter weight for 1st molecule: [1.0] ",1.0f);
tf2 = AskFloat(" Enter weight for 2nd molecule: [1.0] ",1.0f);
m_fWeightMol1 = tf / (tf+tf2);
break;
default:
goto _mwagain;
}
mprintf(" Weight Mol.1 : Mol.2 is %.3f : %.3f.\n\n",m_fWeightMol1,1.0f-m_fWeightMol1);
m_fLargestDisplacement = AskFloat(" Enter largest displacement in pm [1000.0]: ",1000.0f);
m_iDisplacementRes = AskUnsignedInteger(" Enter displacement resolution [100]: ",100);
m_fMaxVel = AskFloat(" Enter maximum dimer center velocity in pm/ps (0 means no max. vel.): [10000.0] ",10000.0f);
if (m_fMaxVel != 0)
m_bRemoveMaxVel = AskYesNo(" If Velocity is above max. value: Remove value (y) or only warn (n)? [no] ",false);
} else m_fMaxVel = 0.0f;
if (g_bDLDF)
{
if (g_bDACF)
{
m_fLargestLifetime = AskFloat(" Enter largest lifetime in ps [%.3f]: ",m_iDACFRes*g_fTimestepLength/1000.0,m_iDACFRes*g_fTimestepLength/1000.0);
m_iLifetimeRes = AskUnsignedInteger(" Enter lifetime binning resolution [100]: ",100);
} else
{
if (g_iTrajSteps != -1)
m_fLargestLifetime = AskFloat(" Enter largest lifetime in ps [%.3f]: ",g_iTrajSteps*0.75*g_fTimestepLength/1000.0,g_iTrajSteps*0.75*g_fTimestepLength/1000.0);
else m_fLargestLifetime = AskFloat(" Enter largest lifetime in ps [5.0]: ",5.0f);
m_iLifetimeRes = AskUnsignedInteger(" Enter lifetime binning resolution [100]: ",int(m_fLargestLifetime*1000.0/g_fTimestepLength),int(m_fLargestLifetime*1000.0/g_fTimestepLength));
}
if (m_fLargestLifetime * 1000.0 / g_fTimestepLength < m_iLifetimeRes)
{
mprintf(WHITE,"\nWARNING: Largest lifetime of %.3f ps is %d timesteps - less than lifetime resolution %d!\n",m_fLargestLifetime,(int)(m_fLargestLifetime * 1000.0 / g_fTimestepLength),m_iLifetimeRes);
mprintf(WHITE," Changing lifetime resolution down to %d.\n",(int)(m_fLargestLifetime * 1000.0 / g_fTimestepLength));
m_iLifetimeRes = (int)(m_fLargestLifetime * 1000.0 / g_fTimestepLength);
}
}
/* if (g_bDDisp && g_bDLDF)
g_bDLDisp = AskYesNo("\n Create an combined Dimer Lifetime/Displacement-Function (y/n)? [yes] ",true);
else g_bDLDisp = false;*/
mprintf("\n");
m_bDACFGrid = false;
{
mprintf("\nNow you have to enter the condition(s) for aggregation.\n\n");
try { m_pCondition = new CConditionGroup(); } catch(...) { m_pCondition = NULL; }
if (m_pCondition == NULL) NewException((double)sizeof(CConditionGroup),__FILE__,__LINE__,__PRETTY_FUNCTION__);
m_pCondition->Parse(m_iFirstMol,m_iSecondMol);
try { ds = new CDACFSub(); } catch(...) { ds = NULL; }
if (ds == NULL) NewException((double)sizeof(CDACFSub),__FILE__,__LINE__,__PRETTY_FUNCTION__);
ds->m_iRefMol = m_iFirstMol;
ds->m_iShowMol = m_iSecondMol;
ds->Create(m_pCondition);
ds->Parse();
ds->BuildName(m_sName);
m_oaSubDACFs.Add(ds);
mprintf("\n");
while (AskYesNo(" Add another aggregation function with different criterion values (y/n)? [no] ",false))
{
try { ds = new CDACFSub(); } catch(...) { ds = NULL; }
if (ds == NULL) NewException((double)sizeof(CDACFSub),__FILE__,__LINE__,__PRETTY_FUNCTION__);
ds->m_iRefMol = m_iFirstMol;
ds->m_iShowMol = m_iSecondMol;
ds->Create(m_pCondition);
mprintf("\n");
ds->m_pCondition->Parse_OnlyValues();
ds->Parse();
ds->BuildName(m_sName);
m_oaSubDACFs.Add(ds);
mprintf("\n");
}
} // END IF NOT GRID
mprintf(WHITE,"\n<<< End of Aggregation Functions <<<\n");
}
void CDACFSub::BuildName(const char *n)
{
int z, z2, z3;
// char buf[256], buf2[256];
CxString buf, buf2;
CConditionSubGroup *sg;
CNbSearch *nb;
// strcpy(buf,n);
buf.strcpy(n);
for (z=0;zm_oaConditionSubGroups.GetSize();z++)
{
sg = (CConditionSubGroup*)m_pCondition->m_oaConditionSubGroups[z];
for (z2=0;z2m_oaConditions.GetSize();z2++)
{
nb = (CNbSearch*)sg->m_oaConditions[z2];
if (nb->m_pRDF != NULL)
{
if (nb->m_iNbCountMin == -1)
{
// strcat(buf,"_r");
buf.strcat("_r");
for (z3=0;z3m_pRDF->m_faMinMaxDist.GetSize()/2;z3++)
{
if (z3 < (nb->m_pRDF->m_faMinMaxDist.GetSize()/2)-1)
// sprintf(buf2,"%.0f-%.0f,",nb->m_pRDF->m_faMinMaxDist[z3*2],nb->m_pRDF->m_faMinMaxDist[z3*2+1]);
buf2.sprintf("%.0f-%.0f,",nb->m_pRDF->m_faMinMaxDist[z3*2],nb->m_pRDF->m_faMinMaxDist[z3*2+1]);
else
// sprintf(buf2,"%.0f-%.0f",nb->m_pRDF->m_faMinMaxDist[z3*2],nb->m_pRDF->m_faMinMaxDist[z3*2+1]);
buf2.sprintf("%.0f-%.0f",nb->m_pRDF->m_faMinMaxDist[z3*2],nb->m_pRDF->m_faMinMaxDist[z3*2+1]);
}
// strcat(buf,buf2);
buf.strcat(buf2);
} else
{
// sprintf(buf2,"_n%d-%d",nb->m_iNbCountMin+1,nb->m_iNbCountMax+1);
// strcat(buf,buf2);
buf2.sprintf("_n%d-%d",nb->m_iNbCountMin+1,nb->m_iNbCountMax+1);
buf.strcat(buf2);
}
}
if (nb->m_pADF != NULL)
{
// strcat(buf,"_a");
buf.strcat("_a");
for (z3=0;z3m_pADF->m_faMinMaxAngle.GetSize()/2;z3++)
{
if (z3 < (nb->m_pADF->m_faMinMaxAngle.GetSize()/2)-1)
// sprintf(buf2,"%.0f-%.0f,",nb->m_pADF->m_faMinMaxAngle[z3*2],nb->m_pADF->m_faMinMaxAngle[z3*2+1]);
buf2.sprintf("%.0f-%.0f,",nb->m_pADF->m_faMinMaxAngle[z3*2],nb->m_pADF->m_faMinMaxAngle[z3*2+1]);
else
// sprintf(buf2,"%.0f-%.0f",nb->m_pADF->m_faMinMaxAngle[z3*2],nb->m_pADF->m_faMinMaxAngle[z3*2+1]);
buf2.sprintf("%.0f-%.0f",nb->m_pADF->m_faMinMaxAngle[z3*2],nb->m_pADF->m_faMinMaxAngle[z3*2+1]);
}
// strcat(buf,buf2);
buf.strcat(buf2);
}
}
}
if (m_bIntermittend)
{
if (m_fIntGap != 0)
// sprintf(buf2,"_int%.3f",m_fIntGap);
buf2.sprintf("_int%.3f",m_fIntGap);
else
// sprintf(buf2,"_int");
buf2.sprintf("_int");
// strcat(buf,buf2);
buf.strcat(buf2);
if (!m_bIntTravisStyle)
// strcat(buf,"_mpstyle");
buf.strcat("_mpstyle");
}
if (m_bDistTrace)
{
// strcat(buf,"_trace");
buf.strcat("_trace");
}
if (m_bCorrectEq)
{
// strcat(buf,"_correq");
buf.strcat("_correq");
}
if (m_bNewMode)
{
// strcat(buf,"_new");
buf.strcat("_new");
}
if (m_bBorderMode)
{
// strcat(buf,"_border");
buf.strcat("_border");
}
try { m_sName = new char[strlen(buf)+1]; } catch(...) { m_sName = NULL; }
if (m_sName == NULL) NewException((double)(strlen(buf)+1)*sizeof(char),__FILE__,__LINE__,__PRETTY_FUNCTION__);
strcpy(m_sName,buf);
}
void CDACFSub::Parse()
{
mprintf("\n");
if (g_bDLDisp)
m_bDistTrace = AskYesNo(" Add values to Lifetime/Displacement plot at cleavage (n) or full trace (y)? [yes] ",true);
m_bIntermittend = (AskRangeInteger(" Calculate this function as continuous (0) or intermittent (1) type? [0] ",0,1,0) == 1);
{
m_bNewMode = false;
m_bBorderMode = false;
m_bCorrectEq = false;
}
if (m_bIntermittend)
{
if (g_bAdvanced2 && (!m_bNewMode))
m_bIntTravisStyle = AskYesNo(" Use \"bridged style\" (y) or \"true ACF style\" (n) for intermittent function? [yes] ",true);
else m_bIntTravisStyle = true;
if (!m_bNewMode)
m_fIntGap = AskFloat(" Enter maximum allowed gap for intermittent function in ps (0=infinite)? [0] ",0);
else m_fIntGap = 0;
}
}
CxVector3 CDACF::CalcCenter(CxVec3Array *v, int i1, int i2)
{
CxVector3 v1, v2;
int z, z2, c;
CSingleMolecule *s1, *s2;
s1 = (CSingleMolecule*)g_oaSingleMolecules[((CMolecule*)g_oaMolecules[m_iFirstMol])->m_laSingleMolIndex[i1]];
s2 = (CSingleMolecule*)g_oaSingleMolecules[((CMolecule*)g_oaMolecules[m_iSecondMol])->m_laSingleMolIndex[i2]];
c = 0;
v1 = CxVector3(0,0,0);
for (z=0;zm_baAtomType.GetSize();z++)
{
for (z2=0;z2<((CxIntArray*)m_pCenterAtoms1->m_oaAtoms[z])->GetSize();z2++)
{
v1 += v->GetAt(((CxIntArray*)s1->m_oaAtomOffset[z])->GetAt(z2)) * m_faWeight1[c];
c++;
}
}
c = 0;
v2 = CxVector3(0,0,0);
for (z=0;zm_baAtomType.GetSize();z++)
{
for (z2=0;z2<((CxIntArray*)m_pCenterAtoms2->m_oaAtoms[z])->GetSize();z2++)
{
v2 += v->GetAt(((CxIntArray*)s2->m_oaAtomOffset[z])->GetAt(z2)) * m_faWeight2[c];
c++;
}
}
v1 = v1 * m_fWeightMol1 + v2 * (1.0f - m_fWeightMol1);
return v1;
}
void CDACF::FinishDACFSub(CTimeStep *t, CDACFSub *dacfsub)
{
int z2, z4, z5, z6, z7, z8, ti, j;
// CSingleMolecule *smfix;
double tfs, tf, tf2;
CAggregate *ag;
ti = 0;
for (z2=0;z2<((CMolecule*)g_oaMolecules[m_iFirstMol])->m_laSingleMolIndex.GetSize();z2++)
ti += dacfsub->m_oaAggregates[z2].GetSize();
mprintf(" Finishing Functions... (%d pairs pending)\n",ti);
mprintf(WHITE," [");
tfs = ((CMolecule*)g_oaMolecules[m_iFirstMol])->m_laSingleMolIndex.GetSize() / 60.0;
for (z2=0;z2<((CMolecule*)g_oaMolecules[m_iFirstMol])->m_laSingleMolIndex.GetSize();z2++)
{
if (fmod(z2,tfs) < 1.0)
mprintf(WHITE,"#");
// smfix = (CSingleMolecule*)g_oaSingleMolecules[((CMolecule*)g_oaMolecules[m_iFirstMol])->m_laSingleMolIndex[z2]];
if (dacfsub->m_bIntermittend)
{
j = 0;
for (z4=0;z4m_oaAggregates[z2].GetSize();z4++)
{
ag = (CAggregate*)dacfsub->m_oaAggregates[z2][z4];
if (ag->m_iEnd == -1)
ag->m_iEnd = g_iSteps;
if ((!dacfsub->m_bIntTravisStyle) && (ag->m_iEnd == (long)g_iSteps))
{
ag->m_iEnd = g_iSteps;
ag->m_laLifeIntervals.Add(ag->m_iStart);
ag->m_laLifeIntervals.Add(ag->m_iEnd);
}
if (g_bDDisp || g_bPairMSD)
{
if (ag->m_iEnd == (long)g_iSteps)
ag->m_vEnd = CalcCenter(&t->m_vaCoords_Unfolded,z2,ag->m_iSingleMol2);
tf = (ag->m_vEnd-ag->m_vFirstStart).GetLength();
if (g_bDDisp)
dacfsub->m_pDDisp->AddToBin(tf);
if (g_bDLDisp)
dacfsub->m_pDLDisp->AddToBin((ag->m_iEnd - ag->m_iFirstStart+1)*g_fTimestepLength/1000.0,tf);
if (g_bPairMSD)
dacfsub->m_pPairMSD->AddToBin_Index(ag->m_iEnd - ag->m_iFirstStart + 1,tf*tf);
if (g_bVerbose)
mprintf("\n## %d: (Int) Aggregate %d.%d lived from %d to %d, end at ( %.2f | %.2f | %.2f ), traveled %.2f pm.",g_iSteps,z2,j,ag->m_iFirstStart,ag->m_iEnd,ag->m_vEnd[0],ag->m_vEnd[1],ag->m_vEnd[2],(ag->m_vEnd-ag->m_vFirstStart).GetLength());
}
if (g_bDLDF)
dacfsub->m_pDLDF->AddToBin((ag->m_iEnd - ag->m_iFirstStart + 1)*g_fTimestepLength/1000.0);
if (g_bDACF)
{
if (!dacfsub->m_bIntTravisStyle)
{
for (z5=0;z5m_laLifeIntervals.GetSize()/2;z5++)
{
for (z6=ag->m_laLifeIntervals[z5*2];z6<=ag->m_laLifeIntervals[z5*2+1];z6++)
{
for (z7=z5;z7m_laLifeIntervals.GetSize()/2;z7++)
{
dacfsub->m_fEqCounter += ag->m_laLifeIntervals[z7*2+1] - ag->m_laLifeIntervals[z7*2] + 1;
for (z8=ag->m_laLifeIntervals[z7*2];z8<=ag->m_laLifeIntervals[z7*2+1];z8++)
{
if (z8 < z6)
continue;
dacfsub->m_pDACF->AddToBin_Int(z8-z6);
}
}
}
}
} else
{
dacfsub->m_fEqCounter += ag->m_iEnd - ag->m_iFirstStart + 1;
if (dacfsub->m_bNewMode)
{
dacfsub->m_piaIntervals[z2*((CMolecule*)g_oaMolecules[m_iSecondMol])->m_laSingleMolIndex.GetSize()+ag->m_iSingleMol2].Add(ag->m_iFirstStart);
dacfsub->m_piaIntervals[z2*((CMolecule*)g_oaMolecules[m_iSecondMol])->m_laSingleMolIndex.GetSize()+ag->m_iSingleMol2].Add(ag->m_iEnd);
} else
{
if (m_iDACFRes < (int)(ag->m_iEnd-ag->m_iFirstStart+1))
{
ti = m_iDACFRes;
for (z5=0;z5m_pDACF->AddToBin_Count(z5,(int)(ag->m_iEnd-ag->m_iFirstStart+1)-m_iDACFRes);
} else ti = (int)(ag->m_iEnd-ag->m_iFirstStart+1);
for (z5=0;z5m_pDACF->AddToBin_Count(z5,ti-z5);
}
}
}
delete ag;
dacfsub->m_oaAggregates[z2].RemoveAt_NoShrink(z4,1);
z4--;
j++;
} // END FOR Z4
} else // IF NOT INTERMITTENT
{
for (z4=0;z4m_oaAggregates[z2].GetSize();z4++)
{
ag = (CAggregate*)dacfsub->m_oaAggregates[z2][z4];
if (ag->m_iEnd == -1)
{
ag->m_iEnd = g_iSteps;
if (g_bDDisp || g_bPairMSD)
{
ag->m_vEnd = CalcCenter(&t->m_vaCoords_Unfolded,z2,ag->m_iSingleMol2);
tf = (ag->m_vEnd-ag->m_vStart).GetLength();
tf2 = (ag->m_iEnd-ag->m_iStart+1)*g_fTimestepLength/1000.0;
if (m_fMaxVel != 0)
{
if (tf/tf2 > m_fMaxVel)
{
mprintf("\n Dimer %d - %d lived from Step %d to %d and moved %.2f pm (%.1f pm/ps) - too fast.",z2+1,ag->m_iSingleMol2+1,ag->m_iStart,g_iSteps,tf,tf/tf2*1000.0f);
if (m_bRemoveMaxVel)
goto _maxvel2;
}
}
if (g_bDDisp)
dacfsub->m_pDDisp->AddToBin(tf);
if (g_bDLDisp)
dacfsub->m_pDLDisp->AddToBin(tf2,tf);
if (g_bPairMSD)
dacfsub->m_pPairMSD->AddToBin_Index(ag->m_iEnd-ag->m_iStart+1,tf*tf);
}
_maxvel2:
if (g_bDLDF)
dacfsub->m_pDLDF->AddToBin((ag->m_iEnd - ag->m_iStart+1)*g_fTimestepLength/1000.0);
if (g_bDACF)
{
dacfsub->m_fEqCounter += g_iSteps - ag->m_iStart + 1;
if (dacfsub->m_bNewMode)
{
dacfsub->m_piaIntervals[z2*((CMolecule*)g_oaMolecules[m_iSecondMol])->m_laSingleMolIndex.GetSize()+ag->m_iSingleMol2].Add(ag->m_iStart);
dacfsub->m_piaIntervals[z2*((CMolecule*)g_oaMolecules[m_iSecondMol])->m_laSingleMolIndex.GetSize()+ag->m_iSingleMol2].Add(ag->m_iEnd);
} else
{
if (m_iDACFRes < (int)(g_iSteps-ag->m_iStart+1))
{
ti = m_iDACFRes;
for (z5=0;z5m_pDACF->AddToBin_Count(z5,(int)(g_iSteps-ag->m_iStart+1)-m_iDACFRes);
} else ti = (int)(g_iSteps-ag->m_iStart+1);
for (z5=0;z5m_pDACF->AddToBin_Count(z5,ti-z5);
}
}
delete ag;
dacfsub->m_oaAggregates[z2].RemoveAt_NoShrink(z4,1);
z4--;
continue;
}
} // END FOR Z4
} // END IF NOT INTERMITTEND
} // END FOR Z2
mprintf(WHITE,"]\n\n");
}
void CDACF::UpdateDACFSub(int rm, CTimeStep *t, CDACFSub *dacfsub)
{
int z3, z4, z5, z6, z7, z8, ti;
double tf, tf2;
CAggregate *ag;
CxVector3 tv;
for (z4=0;z4m_oaAggregates[rm].GetSize();z4++)
((CAggregate*)dacfsub->m_oaAggregates[rm][z4])->m_bStillAlive = false;
ti = 0;
for (z3=0;z3<((CMolecule*)g_oaMolecules[m_iSecondMol])->m_laSingleMolIndex.GetSize();z3++) // Alle anderen Molekuele durchgehen
{
if ((m_iFirstMol == m_iSecondMol) && (z3 == rm)) // Wir wollen nicht das Referenzmolekuel mitzaehlen
continue;
if (dacfsub->m_pCondition->Contains(z3))
{
ti++;
for (z4=0;z4m_oaAggregates[rm].GetSize();z4++)
{
ag = (CAggregate*)dacfsub->m_oaAggregates[rm][z4];
if (ag->m_iSingleMol2 == z3)
{
if (dacfsub->m_bIntermittend && (ag->m_iEnd != -1))
{
ag->m_iEnd = -1;
ag->m_iStart = g_iSteps;
if (g_bDDisp)
ag->m_vStart = CalcCenter(&t->m_vaCoords_Unfolded,rm,z3);
}
ag->m_bStillAlive = true;
goto _found;
}
}
try { ag = new CAggregate(); } catch(...) { ag = NULL; }
if (ag == NULL) NewException((double)sizeof(CAggregate),__FILE__,__LINE__,__PRETTY_FUNCTION__);
dacfsub->m_oaAggregates[rm].Add(ag);
ag->m_iSingleMol2 = z3;
ag->m_bStillAlive = true;
ag->m_iStart = g_iSteps;
ag->m_iFirstStart = g_iSteps;
ag->m_iEnd = -1;
if (g_bDDisp || g_bPairMSD)
{
ag->m_vFirstStart = CalcCenter(&t->m_vaCoords_Unfolded,rm,z3);
ag->m_vStart = ag->m_vFirstStart;
if (g_bVerbose)
mprintf("\n## %d: Aggregate %d.%d spawned at ( %.2f | %.2f | %.2f ).",g_iSteps,rm,dacfsub->m_oaAggregates[rm].GetSize()-1,ag->m_vFirstStart[0],ag->m_vFirstStart[1],ag->m_vFirstStart[2]);
}
_found:;
}
} // END FOR Z3
dacfsub->m_pNDF->AddToBin_Int(ti);
if (dacfsub->m_bIntermittend)
{
for (z4=0;z4m_oaAggregates[rm].GetSize();z4++)
{
ag = (CAggregate*)dacfsub->m_oaAggregates[rm][z4];
if ((!ag->m_bStillAlive) && (ag->m_iEnd == -1))
{
ag->m_iEnd = g_iSteps;
// Neu 27.08.
if (g_bDDisp || g_bPairMSD)
ag->m_vEnd = CalcCenter(&t->m_vaCoords_Unfolded,rm,ag->m_iSingleMol2);
if (g_bDACF && (!dacfsub->m_bIntTravisStyle))
{
ag->m_laLifeIntervals.Add(ag->m_iStart);
ag->m_laLifeIntervals.Add(g_iSteps);
}
}
if ((dacfsub->m_fIntGap != 0) && (ag->m_iEnd != -1) && (ag->m_iEnd <= g_iSteps-(dacfsub->m_fIntGap/(g_fTimestepLength/1000.0))))
{
if (g_bDDisp || g_bPairMSD)
{
tf = (ag->m_vEnd-ag->m_vFirstStart).GetLength();
if (g_bDDisp)
{
// Weg 27.08.
// ag->m_vEnd = CalcCenter(&t->m_vaCoords_Unfolded,rm,ag->m_iSingleMol2);
dacfsub->m_pDDisp->AddToBin(tf);
if (g_bDLDisp)
// dacfsub->m_pDLDisp->AddToBin((g_iSteps - ag->m_iFirstStart)*g_fTimestepLength/1000.0,(ag->m_vEnd-ag->m_vFirstStart).GetLength());
dacfsub->m_pDLDisp->AddToBin((ag->m_iEnd - ag->m_iFirstStart + 1)*g_fTimestepLength/1000.0,tf);
}
if (g_bPairMSD)
dacfsub->m_pPairMSD->AddToBin_Index(ag->m_iEnd - ag->m_iFirstStart + 1,tf*tf);
}
if (g_bDLDF)
{
// dacfsub->m_pDLDF->AddToBin((g_iSteps - ag->m_iFirstStart)*g_fTimestepLength/1000.0);
dacfsub->m_pDLDF->AddToBin((ag->m_iEnd - ag->m_iFirstStart + 1)*g_fTimestepLength/1000.0);
}
if (g_bDACF)
{
if (!dacfsub->m_bIntTravisStyle)
{
for (z5=0;z5m_laLifeIntervals.GetSize()/2;z5++)
{
for (z6=ag->m_laLifeIntervals[z5*2];z6<=ag->m_laLifeIntervals[z5*2+1];z6++)
{
for (z7=z5;z7m_laLifeIntervals.GetSize()/2;z7++)
{
for (z8=ag->m_laLifeIntervals[z7*2];z8<=ag->m_laLifeIntervals[z7*2+1];z8++)
{
if (z8 < z6)
continue;
dacfsub->m_pDACF->AddToBin(z8-z6);
}
dacfsub->m_fEqCounter += ag->m_laLifeIntervals[z7*2+1] - ag->m_laLifeIntervals[z7*2] + 1;
}
}
}
} else
{
dacfsub->m_fEqCounter += ag->m_iEnd-ag->m_iFirstStart+1;
if (dacfsub->m_bNewMode)
{
dacfsub->m_piaIntervals[rm*((CMolecule*)g_oaMolecules[m_iSecondMol])->m_laSingleMolIndex.GetSize()+ag->m_iSingleMol2].Add(ag->m_iFirstStart);
dacfsub->m_piaIntervals[rm*((CMolecule*)g_oaMolecules[m_iSecondMol])->m_laSingleMolIndex.GetSize()+ag->m_iSingleMol2].Add(ag->m_iEnd);
} else
{
if (m_iDACFRes < (int)(ag->m_iEnd-ag->m_iFirstStart+1))
{
ti = m_iDACFRes;
for (z5=0;z5m_pDACF->AddToBin_Count(z5,(int)(ag->m_iEnd-ag->m_iFirstStart+1)-m_iDACFRes);
} else ti = (int)(ag->m_iEnd-ag->m_iFirstStart+1);
for (z5=0;z5m_pDACF->AddToBin_Count(z5,ti-z5);
}
/* if (m_iDACFRes < (int)(g_iSteps-ag->m_iFirstStart))
{
ti = m_iDACFRes;
for (z5=0;z5m_pDACF->AddToBin_Count(z5,(int)(g_iSteps-ag->m_iFirstStart)-m_iDACFRes);
} else ti = (int)(g_iSteps-ag->m_iFirstStart);
for (z5=0;z5m_pDACF->AddToBin_Count(z5,ti-z5);*/
}
}
// mprintf("Int: RM=%d, OM=%d, t=%d, FirstStart=%d, End=%d, MaxGap ueberschritten.\n",rm+1,ag->m_iSingleMol2+1,g_iSteps,ag->m_iFirstStart,ag->m_iEnd);
delete ag;
dacfsub->m_oaAggregates[rm].RemoveAt_NoShrink(z4,1);
z4--;
continue;
} else if (ag->m_iEnd != -1) // END IF finally dead
{ // broken, but still within gap
if ((g_bDDisp && dacfsub->m_bDistTrace) || g_bPairMSD)
{
tv = CalcCenter(&t->m_vaCoords_Unfolded,rm,ag->m_iSingleMol2);
ag->m_faTempTrace.Add(g_iSteps - ag->m_iFirstStart + 1);
ag->m_faTempTrace.Add((tv-ag->m_vFirstStart).GetLength());
}
} else // END IF broken, but still within gap
{ // Currently together
if ((g_bDDisp && dacfsub->m_bDistTrace) || g_bPairMSD)
{
tv = CalcCenter(&t->m_vaCoords_Unfolded,rm,ag->m_iSingleMol2);
tf = (tv-ag->m_vFirstStart).GetLength();
if (g_bDDisp && dacfsub->m_bDistTrace)
{
dacfsub->m_pDDisp->AddToBin(tf);
if (g_bDLDisp)
{
dacfsub->m_pDLDisp->AddToBin((g_iSteps - ag->m_iFirstStart + 1)*g_fTimestepLength/1000.0,tf);
for (z5=0;z5m_faTempTrace.GetSize();z5+=2)
dacfsub->m_pDLDisp->AddToBin(ag->m_faTempTrace[z5]*g_fTimestepLength/1000.0,ag->m_faTempTrace[z5+1]);
}
}
if (g_bPairMSD)
{
dacfsub->m_pPairMSD->AddToBin_Index(g_iSteps - ag->m_iFirstStart + 1,tf*tf);
for (z5=0;z5m_faTempTrace.GetSize();z5+=2)
dacfsub->m_pPairMSD->AddToBin_Index((int)ag->m_faTempTrace[z5],ag->m_faTempTrace[z5+1]*ag->m_faTempTrace[z5+1]);
}
ag->m_faTempTrace.RemoveAll_KeepSize();
}
if (g_bVerbose)
{
tv = CalcCenter(&t->m_vaCoords_Unfolded,rm,ag->m_iSingleMol2);
tf = (tv-ag->m_vFirstStart).GetLength();
mprintf("\n## %d: (Int) Aggregate %d.%d lives since %d at ( %.2f | %.2f | %.2f ), traveled %.2f pm.",g_iSteps,rm,z4,ag->m_iFirstStart,tv[0],tv[1],tv[2],tf);
}
}
} // END FOR Z4
} else // IF NOT INTERMITTENT
{
for (z4=0;z4m_oaAggregates[rm].GetSize();z4++)
{
ag = (CAggregate*)dacfsub->m_oaAggregates[rm][z4];
if ((!ag->m_bStillAlive) && (ag->m_iEnd == -1))
{
ag->m_iEnd = g_iSteps;
if (g_bDDisp || g_bPairMSD)
{
ag->m_vEnd = CalcCenter(&t->m_vaCoords_Unfolded,rm,ag->m_iSingleMol2);
tf = (ag->m_vEnd-ag->m_vStart).GetLength();
tf2 = (ag->m_iEnd-ag->m_iStart+1)*g_fTimestepLength/1000.0;
if (g_bVerbose)
mprintf("\n## %d: Aggregate %d.%d died at ( %.2f | %.2f | %.2f ), traveled %.2f pm.",g_iSteps,rm,z4,ag->m_vEnd[0],ag->m_vEnd[1],ag->m_vEnd[2],tf);
if (m_fMaxVel != 0)
{
if (tf/tf2 > m_fMaxVel)
{
mprintf("\nDimer %d - %d lived from Step %d to %d and moved %.2f pm (%.1f pm/ps) - too fast.",rm+1,ag->m_iSingleMol2+1,ag->m_iStart,g_iSteps,tf,tf/tf2*1000.0f);
if (m_bRemoveMaxVel)
goto _maxvel;
}
}
if (g_bDDisp)
dacfsub->m_pDDisp->AddToBin(tf);
if (g_bDLDisp)
dacfsub->m_pDLDisp->AddToBin(tf2,tf);
if (g_bPairMSD)
dacfsub->m_pPairMSD->AddToBin_Index(ag->m_iEnd-ag->m_iStart+1,tf*tf);
}
_maxvel:
if (g_bDLDF)
dacfsub->m_pDLDF->AddToBin((g_iSteps - ag->m_iStart + 1)*g_fTimestepLength/1000.0);
if (g_bDACF)
{
dacfsub->m_fEqCounter += ag->m_iEnd-ag->m_iStart+1;
if (dacfsub->m_bNewMode)
{
// mprintf("%d*%d+%d=%d\n",rm,((CMolecule*)g_oaMolecules[m_iSecondMol])->m_laSingleMolIndex.GetSize(),ag->m_iSingleMol2,rm*((CMolecule*)g_oaMolecules[m_iSecondMol])->m_laSingleMolIndex.GetSize()+ag->m_iSingleMol2);
dacfsub->m_piaIntervals[rm*((CMolecule*)g_oaMolecules[m_iSecondMol])->m_laSingleMolIndex.GetSize()+ag->m_iSingleMol2].Add(ag->m_iStart);
dacfsub->m_piaIntervals[rm*((CMolecule*)g_oaMolecules[m_iSecondMol])->m_laSingleMolIndex.GetSize()+ag->m_iSingleMol2].Add(ag->m_iEnd);
} else
{
if (m_iDACFRes < (int)(ag->m_iEnd-ag->m_iStart+1))
{
ti = m_iDACFRes;
for (z5=0;z5m_pDACF->AddToBin_Count(z5,(int)(ag->m_iEnd-ag->m_iStart+1)-m_iDACFRes);
} else ti = (int)(ag->m_iEnd-ag->m_iStart+1);
for (z5=0;z5m_pDACF->AddToBin_Count(z5,ti-z5);
}
}
// mprintf("Con: RM=%d, OM=%d, t=%d, FirstStart=%d, End=%d.\n",rm+1,ag->m_iSingleMol2+1,g_iSteps,ag->m_iFirstStart,ag->m_iEnd);
delete ag;
dacfsub->m_oaAggregates[rm].RemoveAt_NoShrink(z4,1);
z4--;
continue;
} else
{
if ((g_bDDisp && dacfsub->m_bDistTrace) || g_bPairMSD)
{
tv = CalcCenter(&t->m_vaCoords_Unfolded,rm,ag->m_iSingleMol2);
tf = (tv-ag->m_vStart).GetLength();
if (g_bDDisp && dacfsub->m_bDistTrace)
dacfsub->m_pDDisp->AddToBin(tf);
if (g_bDLDisp && dacfsub->m_bDistTrace)
dacfsub->m_pDLDisp->AddToBin((g_iSteps - ag->m_iStart+1)*g_fTimestepLength/1000.0,tf);
if (g_bPairMSD)
dacfsub->m_pPairMSD->AddToBin_Index(g_iSteps - ag->m_iStart + 1,tf*tf);
}
if (g_bVerbose)
{
tv = CalcCenter(&t->m_vaCoords_Unfolded,rm,ag->m_iSingleMol2);
tf = (tv-ag->m_vStart).GetLength();
mprintf("\n## %d: Aggregate %d.%d lives at ( %.2f | %.2f | %.2f ), traveled %.2f pm.",g_iSteps,rm,z4,ag->m_vEnd[0],ag->m_vEnd[1],ag->m_vEnd[2],tf);
}
}
} // END FOR Z4
} // END IF NOT INTERMITTEND
}
void CDACF::UpdateNbEx(int rm, CDACFSub *dacfsub)
{
int z, z2, ti, ti2;
CNbExchangePair *nx;
// CNbPair *np;
// CNbSearch *ns;
// ns = (CNbSearch*)((CConditionSubGroup*)dacfsub->m_pCondition->m_oaConditionSubGroups[0])->m_oaConditions[0];
for (z2=0;z2m_oaNbExPairs[rm].GetSize();z2++)
((CNbExchangePair*)dacfsub->m_oaNbExPairs[rm][z2])->m_iStillAlive = 0;
ti = 0;
for (z=0;z<((CMolecule*)g_oaMolecules[m_iSecondMol])->m_laSingleMolIndex.GetSize();z++) // Alle anderen Molekuele durchgehen
{
if ((m_iFirstMol == m_iSecondMol) && (z == rm)) // Wir wollen nicht das Referenzmolekuel mitzaehlen
continue;
if (dacfsub->m_pCondition->Contains(z))
{
ti++;
for (z2=0;z2m_oaNbExPairs[rm].GetSize();z2++)
{
nx = (CNbExchangePair*)dacfsub->m_oaNbExPairs[rm][z2];
if ((int)(nx->m_iShowMol) == z)
{
if (nx->m_iEnd == -1) // Zuletzt noch am leben
{
nx->m_iStillAlive = 1;
goto _found;
}
}
}
try { nx = new CNbExchangePair(); } catch(...) { nx = NULL; }
if (nx == NULL) NewException((double)sizeof(CNbExchangePair),__FILE__,__LINE__,__PRETTY_FUNCTION__);
dacfsub->m_oaNbExPairs[rm].Add(nx);
nx->m_iShowMol = z;
nx->m_iStart = g_iSteps;
nx->m_iEnd = -1;
nx->m_iStillAlive = 1;
_found:;
}
} // END FOR Z
if (!g_bAggregation)
dacfsub->m_pNDF->AddToBin_Int(ti);
for (z=0;zm_oaAggregates[rm].GetSize();z++)
{
nx = (CNbExchangePair*)dacfsub->m_oaNbExPairs[rm][z];
if ((nx->m_iEnd == -1) && (nx->m_iStillAlive == 0))
nx->m_iEnd = g_iSteps; // Noch am leben? Nicht mehr am leben.
if (nx->m_iEnd != -1)
{
if (nx->m_iEnd < (long)g_iSteps-m_pNbExchange->m_iTimeDepth)
{
dacfsub->m_oaAggregates[rm].RemoveAt(z,1);
z--;
continue;
}
}
// np = (CNbPair*)ns->m_oaNbPairs[z];
if (nx->m_iStart < (long)g_iSteps-m_pNbExchange->m_iTimeDepth)
ti = g_iSteps-m_pNbExchange->m_iTimeDepth;
else ti = nx->m_iStart;
if (nx->m_iEnd == -1)
ti2 = g_iSteps;
else ti2 = nx->m_iEnd-1; // Weil es bei m_iEnd bereits erstmalig tot ist.
for (z2=ti;z2<=ti2;z2++)
{
// AddToBin Tau=g_iSteps-z2; Pos=np->m_fMinDist; Nb=np->m_iNbPosition
}
} // END FOR Z
}
void CDACFSub::Create(CConditionGroup *c)
{
try { m_pCondition = new CConditionGroup(); } catch(...) { m_pCondition = NULL; }
if (m_pCondition == NULL) NewException((double)sizeof(CConditionGroup),__FILE__,__LINE__,__PRETTY_FUNCTION__);
m_pCondition->CopyFrom(c);
if (g_bAggregation)
{
try { m_oaAggregates = new CxObArray[((CMolecule*)g_oaMolecules[m_iRefMol])->m_laSingleMolIndex.GetSize()]; } catch(...) { m_oaAggregates = NULL; }
if (m_oaAggregates == NULL) NewException((double)((CMolecule*)g_oaMolecules[m_iRefMol])->m_laSingleMolIndex.GetSize()*sizeof(CxObArray),__FILE__,__LINE__,__PRETTY_FUNCTION__);
}
}
void CDACF::CalcGridFitParms()
{
int z, z2;
CDACFSub *dacfsub;
try { m_pFitRMin = new double[m_iFitDegreeMax+1]; } catch(...) { m_pFitRMin = NULL; }
if (m_pFitRMin == NULL) NewException((double)(m_iFitDegreeMax+1)*sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
try { m_pFitRAvg = new double[m_iFitDegreeMax+1]; } catch(...) { m_pFitRAvg = NULL; }
if (m_pFitRAvg == NULL) NewException((double)(m_iFitDegreeMax+1)*sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
try { m_pFitRMax = new double[m_iFitDegreeMax+1]; } catch(...) { m_pFitRMax = NULL; }
if (m_pFitRMax == NULL) NewException((double)(m_iFitDegreeMax+1)*sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
for (z=0;z<=m_iFitDegreeMax;z++)
{
m_pFitRMin[z] = 1;
m_pFitRAvg[z] = 0;
m_pFitRMax[z] = 0;
}
for (z=0;z dacfsub->m_pDACF->m_pCorrCoeff[z2])
m_pFitRMin[z2] = dacfsub->m_pDACF->m_pCorrCoeff[z2];
if (m_pFitRMax[z2] < dacfsub->m_pDACF->m_pCorrCoeff[z2])
m_pFitRMax[z2] = dacfsub->m_pDACF->m_pCorrCoeff[z2];
m_pFitRAvg[z2] += dacfsub->m_pDACF->m_pCorrCoeff[z2];
}
}
for (z=m_iFitDegreeMin;z<=m_iFitDegreeMax;z++)
m_pFitRAvg[z] /= m_oaSubDACFs.GetSize();
}
void CDACF::CreateGridFit2DF(C2DF *df, int degree, bool intermittend)
{
int x, y, z;
switch(m_iGridMode)
{
case 3:
df->m_iRes[0] = m_iGridX;
df->m_iRes[1] = m_iGridY;
df->m_fMinVal[0] = m_fGridXMin;
df->m_fMaxVal[0] = m_fGridXMax;
df->m_fMinVal[1] = m_fGridYMin;
df->m_fMaxVal[1] = m_fGridYMax;
df->Create();
df->SetLabelX("Distance [pm]");
df->SetLabelY("Angle [degree]");
for (x=0;xm_pBin[y*m_iGridX+x] = ((CDACFSub*)m_oaSubDACFs[(x*m_iGridY+y)*2+1])->m_pDACF->m_pFitIntegral[degree];
else df->m_pBin[y*m_iGridX+x] = ((CDACFSub*)m_oaSubDACFs[(x*m_iGridY+y)*2])->m_pDACF->m_pFitIntegral[degree];
} else df->m_pBin[y*m_iGridX+x] = ((CDACFSub*)m_oaSubDACFs[x*m_iGridY+y])->m_pDACF->m_pFitIntegral[degree];
}
}
df->CalcMaxEntry();
break;
case 5:
df->m_iRes[0] = m_iGridY-m_iGridX+1;
df->m_iRes[1] = m_iGridY-m_iGridX+1;
df->m_fMinVal[0] = m_iGridX;
df->m_fMaxVal[0] = m_iGridY;
df->m_fMinVal[1] = m_iGridX;
df->m_fMaxVal[1] = m_iGridY;
df->Create();
df->SetLabelX("From n-th neighbor");
df->SetLabelY("To n-th neighbor");
z = 0;
for (x=0;xm_pBin[y*(m_iGridY-m_iGridX+1)+x] = ((CDACFSub*)m_oaSubDACFs[z*2+1])->m_pDACF->m_pFitIntegral[degree];
else df->m_pBin[y*(m_iGridY-m_iGridX+1)+x] = ((CDACFSub*)m_oaSubDACFs[z*2])->m_pDACF->m_pFitIntegral[degree];
} else df->m_pBin[y*(m_iGridY-m_iGridX+1)+x] = ((CDACFSub*)m_oaSubDACFs[z])->m_pDACF->m_pFitIntegral[degree];
z++;
}
}
df->CalcMaxEntry();
break;
}
}
/*void CDACF::CreateGridFitDF(CDF *df, int degree, bool intermittend)
{
int x, y, z;
switch(m_iGridMode)
{
}
}*/
void CDACF::CreateSubDACFStack(char *s)
{
// CGrace *g;
int z, z2;
FILE *a;
// char buf[256];
CxString buf;
// sprintf(buf,"%s.csv",s);
buf.sprintf("%s.csv",s);
mprintf(" Writing DACF grid CSV file \"%s\"...\n",(const char*)buf);
a = OpenFileWrite(buf,true);
mfprintf(a,"# Tau [ps]");
for (z=0;zm_sName);
mfprintf(a,"\n");
for (z=0;zm_pDACF->m_pBin[z]);
}
fclose(a);
/* sprintf(buf,"%s.agr",s);
mprintf(" Writing DACF grid AGR file \"%s\"...\n",buf);
g = new CGrace();
g->AddDataset();
g->SetLabelX("Tau [ps]");
g->SetLabelY("DACF");
g->SetTitle("DACF Grid");
g->SetRangeX(0,m_iDACFRes*g_fTimestepLength/1000.0);
g->SetRangeY(0,1.0);
g->MakeTicks();
g->CurrentGraph()->CurrentDataset()->m_faValues.SetMaxSize(m_iDACFRes);
mprintf(" Preparing set 1: [");
tfs = m_iResolution / 50.0;
for (z=0;zAddXYTupel(0,x,m_pBin[z]);
if (fmod(z,tfs) < 1)
mprintf(WHITE,"#");
}
mprintf("]\n");
zi = 0;
for (z0=0;z0AddDataset();
g->CurrentGraph()->CurrentDataset()->m_faValues.SetMaxSize(m_iResolution*2);
if (m_pAdditionalSetLabels[z0] != NULL)
g->SetDatasetName(m_pAdditionalSetLabels[z0]);
for (z=0;zAddXYTupel(zi+1,x,m_pAdditionalSets[z0][z]);
if (fmod(z,tfs) < 1)
mprintf(WHITE,"#");
}
mprintf("]\n");
zi++;
}
g->WriteAgr(buf);*/
}
travis-src-151108/src/dacf.h 777 0 0 6165 12617464603 10624 0 /*****************************************************************************
TRAVIS - Trajectory Analyzer and Visualizer
http://www.travis-analyzer.de/
Copyright (c) 2009-2015 Martin Brehm
2012-2015 Martin Thomas
This file written by Martin Brehm.
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see .
*****************************************************************************/
#ifndef DACF_H
#define DACF_H
#include "xobject.h"
#include "xobarray.h"
#include "xfloatarray.h"
#include "nbsearch.h"
#include "moltools.h"
#include "nbexchange.h"
class CDACFSub : public CxObject
{
public:
void Create(CConditionGroup *c);
void Parse();
CDACFSub();
~CDACFSub();
bool m_bNewMode;
bool m_bBorderMode;
bool m_bDistTrace;
bool m_bIntermittend;
float m_fIntGap;
bool m_bIntTravisStyle;
bool m_bCorrectEq;
double m_fEqCounter;
int m_iRefMol;
int m_iShowMol;
char *m_sName;
void BuildName(const char *n);
CConditionGroup *m_pCondition;
CxObArray *m_oaAggregates;
CxObArray *m_oaNbExPairs;
C2DF *m_pDLDisp;
CDF *m_pDACF;
CDF *m_pDLDF;
CDF *m_pNDF;
CDF *m_pDDisp;
CAF *m_pPairMSD;
CDF **m_pNbExDF;
CConditionGroup **m_pNbExConditions;
CxIntArray *m_piaIntervals;
};
class CDACF : public CxObject
{
public:
void CreateSubDACFStack(char *s);
void CreateGridFit2DF(C2DF *df, int degree, bool intermittend);
// void CreateGridFitDF(CDF *df, int degree, bool intermittend);
void CalcGridFitParms();
void UpdateNbEx(int rm, CDACFSub *dacfsub);
void UpdateDACFSub(int rm, CTimeStep *t, CDACFSub *dacfsub);
void FinishDACFSub(CTimeStep *t, CDACFSub *dacfsub);
bool m_bRemoveMaxVel;
float m_fMaxVel;
CDACF();
~CDACF();
void Parse();
CxVector3 CalcCenter(CxVec3Array *v, int i1, int i2);
CxObArray m_oaSubDACFs;
CConditionGroup *m_pCondition;
int m_iFirstMol;
int m_iSecondMol;
char *m_sName;
CAtomGroup *m_pCenterAtoms1;
CAtomGroup *m_pCenterAtoms2;
CxFloatArray m_faWeight1;
CxFloatArray m_faWeight2;
float m_fWeightMol1;
int m_iLifetimeRes;
int m_iDACFRes;
int m_iDisplacementRes;
float m_fLargestDisplacement;
float m_fLargestLifetime;
bool m_bDACFGrid;
int m_iGridMode;
bool m_bGridCon;
bool m_bGridInt;
bool m_bGridIntTravisStyle;
float m_fGridIntGap;
CNbExchange *m_pNbExchange;
bool m_bFitDACF;
int m_iFitDegreeMin;
int m_iFitDegreeMax;
double *m_pFitRMin;
double *m_pFitRAvg;
double *m_pFitRMax;
int m_iGridX;
int m_iGridY;
float m_fGridXMin;
float m_fGridXMax;
float m_fGridYMin;
float m_fGridYMax;
bool m_bLifetimeSpectrum;
CxObArray m_oaLTSpectra;
};
#endif
travis-src-151108/src/database.cpp 777 0 0 212401 12617464464 12063 0 /*****************************************************************************
TRAVIS - Trajectory Analyzer and Visualizer
http://www.travis-analyzer.de/
Copyright (c) 2009-2015 Martin Brehm
2012-2015 Martin Thomas
This file written by Martin Brehm.
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see .
*****************************************************************************/
#include "database.h"
int treecolor=RED, namecolor=GREEN, valuecolor=YELLOW, typecolor=BLUE, symbolcolor=PINK, nodecolor=CYAN;
CDatabaseTable::CDatabaseTable()
{
BTIN;
m_iWidth = 0;
m_iHeight = 0;
m_pValues.SetName("CDatabaseTable::m_pValues");
BTOUT;
}
CDatabaseTable::~CDatabaseTable()
{
BTIN;
int x, y;
for (y=0;yGetAt(x) != NULL)
delete (CDatabaseValue*)((CxObArray*)m_pValues.GetAt(y))->GetAt(x);
delete (CxObArray*)m_pValues.GetAt(y);
}
m_pValues.RemoveAll();
BTOUT;
}
void CDatabaseTable::DumpTable()
{
BTIN;
int x, y;
unsigned char *t, tw=0, ttw=0;
// char buf[256];
CxString buf;
CDatabaseValue *v;
try { t = new unsigned char[m_iWidth]; } catch(...) { t = NULL; }
if (t == NULL) NewException((double)m_iWidth*sizeof(unsigned char),__FILE__,__LINE__,__PRETTY_FUNCTION__);
for (x=0;xGetAt(x);
if (v == NULL)
continue;
switch(v->m_iType)
{
case 1:
ttw = ((int)log10((double)((signed long)v->m_pValue)))+1;
if ((signed long)v->m_pValue < 0)
ttw++;
break;
case 2:
ttw = ((int)log10(*((double*)v->m_pValue)))+1;
if (*((double*)v->m_pValue) < 0)
ttw++;
ttw+=5;
break;
case 3:
ttw = strlen((char*)v->m_pValue)+2;
break;
case 4:
ttw = 5;
break;
}
if (ttw > tw)
tw = ttw;
}
t[x] = tw;
}
for (y=0;yGetAt(x);
if (v == NULL)
{
ttw = (t[x]-1)/2;
tw = (t[x]-1)-ttw;
// sprintf(buf," [%c%ds-%c%ds] ",'%',tw,'%',ttw);
buf.sprintf(" [%c%ds-%c%ds] ",'%',tw,'%',ttw);
mprintf(buf,"","");
continue;
}
switch(v->m_iType)
{
case 1:
tw = ((int)log10((double)((signed long)v->m_pValue)))+1;
if ((signed long)v->m_pValue < 0)
tw++;
ttw = t[x]-tw;
// sprintf(buf," [%c%ds%cd] ",'%',ttw,'%');
buf.sprintf(" [%c%ds%cd] ",'%',ttw,'%');
mprintf(buf,"",(signed long)v->m_pValue);
break;
case 2:
tw = ((int)log10(*((double*)v->m_pValue)))+1;
if (*((double*)v->m_pValue) < 0)
tw++;
tw+=5;
ttw = t[x]-tw;
// sprintf(buf," [%c%ds%c.4f] ",'%',ttw,'%');
buf.sprintf(" [%c%ds%c.4f] ",'%',ttw,'%');
mprintf(buf,"",*((double*)v->m_pValue));
break;
case 3:
tw = strlen((char*)v->m_pValue)+2;
ttw = t[x]-tw;
// sprintf(buf," [\"%cs\"%c%ds] ",'%','%',ttw);
buf.sprintf(" [\"%cs\"%c%ds] ",'%','%',ttw);
mprintf(buf,(char*)v->m_pValue,"");
break;
case 4:
ttw = (t[x]-5)/2;
tw = (t[x]-5)-ttw;
if (v->m_pValue == 0)
// sprintf(buf," [%c%dsFALSE%c%ds] ",'%',tw,'%',ttw);
buf.sprintf(" [%c%dsFALSE%c%ds] ",'%',tw,'%',ttw);
else
// sprintf(buf," [%c%dsTRUE %c%ds] ",'%',tw,'%',ttw);
buf.sprintf(" [%c%dsTRUE %c%ds] ",'%',tw,'%',ttw);
mprintf(buf,"","");
break;
}
}
mprintf("\n");
}
delete[] t;
BTOUT;
}
void CDatabaseTable::DumpTreeTable(int depth, unsigned long bitmask, bool last)
{
BTIN;
int x, y, z2;
unsigned char *t, tw=0, ttw=0;
// char buf[256];
CxString buf;
CDatabaseValue *v;
try { t = new unsigned char[m_iWidth]; } catch(...) { t = NULL; }
if (t == NULL) NewException((double)m_iWidth*sizeof(unsigned char),__FILE__,__LINE__,__PRETTY_FUNCTION__);
for (x=0;xGetAt(x);
if (v == NULL)
continue;
switch(v->m_iType)
{
case 1:
ttw = ((int)log10((double)((signed long)v->m_pValue)))+1;
if ((signed long)v->m_pValue < 0)
ttw++;
break;
case 2:
ttw = ((int)log10(*((double*)v->m_pValue)))+1;
if (*((double*)v->m_pValue) < 0)
ttw++;
ttw+=5;
break;
case 3:
ttw = strlen((char*)v->m_pValue)+2;
break;
case 4:
ttw = 5;
break;
}
if (ttw > tw)
tw = ttw;
}
t[x] = tw;
}
for (y=0;yGetAt(x);
if (v == NULL)
{
ttw = (t[x]-1)/2;
tw = (t[x]-1)-ttw;
// sprintf(buf,"%c%ds-%c%ds",'%',tw,'%',ttw);
buf.sprintf("%c%ds-%c%ds",'%',tw,'%',ttw);
TextColor(symbolcolor);
mprintf(" [");
TextColor(valuecolor);
mprintf(buf,"","");
TextColor(symbolcolor);
mprintf("] ");
continue;
}
switch(v->m_iType)
{
case 1:
tw = ((int)log10((double)((signed long)v->m_pValue)))+1;
if ((signed long)v->m_pValue < 0)
tw++;
ttw = t[x]-tw;
// sprintf(buf,"%c%ds%cd",'%',ttw,'%');
buf.sprintf("%c%ds%cd",'%',ttw,'%');
TextColor(symbolcolor);
mprintf(" [");
TextColor(valuecolor);
mprintf(buf,"",(signed long)v->m_pValue);
TextColor(symbolcolor);
mprintf("] ");
break;
case 2:
tw = ((int)log10(*((double*)v->m_pValue)))+1;
if (*((double*)v->m_pValue) < 0)
tw++;
tw+=5;
ttw = t[x]-tw;
// sprintf(buf,"%c%ds%c.4f",'%',ttw,'%');
buf.sprintf("%c%ds%c.4f",'%',ttw,'%');
TextColor(symbolcolor);
mprintf(" [");
TextColor(valuecolor);
mprintf(buf,"",*((double*)v->m_pValue));
TextColor(symbolcolor);
mprintf("] ");
break;
case 3:
tw = strlen((char*)v->m_pValue)+2;
ttw = t[x]-tw;
// sprintf(buf,"\"%cs\"%c%ds",'%','%',ttw);
buf.sprintf("\"%cs\"%c%ds",'%','%',ttw);
TextColor(symbolcolor);
mprintf(" [");
TextColor(valuecolor);
mprintf(buf,(char*)v->m_pValue,"");
TextColor(symbolcolor);
mprintf("] ");
break;
case 4:
ttw = (t[x]-5)/2;
tw = (t[x]-5)-ttw;
if (v->m_pValue == 0)
// sprintf(buf,"%c%dsFALSE%c%ds",'%',tw,'%',ttw);
buf.sprintf("%c%dsFALSE%c%ds",'%',tw,'%',ttw);
else
// sprintf(buf,"%c%dsTRUE %c%ds",'%',tw,'%',ttw);
buf.sprintf("%c%dsTRUE %c%ds",'%',tw,'%',ttw);
TextColor(symbolcolor);
mprintf(" [");
TextColor(valuecolor);
mprintf(buf,"","");
TextColor(symbolcolor);
mprintf("] ");
break;
}
}
mprintf("\n");
}
delete[] t;
BTOUT;
}
void CDatabaseTable::DumpOutputFile(FILE *a, int depth)
{
BTIN;
int x, y;
unsigned char *t, tw=0, ttw=0;
// char buf[256];
CxString buf;
CDatabaseValue *v;
try { t = new unsigned char[m_iWidth]; } catch(...) { t = NULL; }
if (t == NULL) NewException((double)m_iWidth*sizeof(unsigned char),__FILE__,__LINE__,__PRETTY_FUNCTION__);
for (x=0;xGetAt(x);
if (v == NULL)
continue;
switch(v->m_iType)
{
case 1:
ttw = ((int)log10((double)((signed long)v->m_pValue)))+1;
if ((signed long)v->m_pValue < 0)
ttw++;
break;
case 2:
ttw = ((int)log10(*((double*)v->m_pValue)))+1;
if (*((double*)v->m_pValue) < 0)
ttw++;
ttw+=5;
break;
case 3:
ttw = strlen((char*)v->m_pValue)+2;
break;
case 4:
ttw = 5;
break;
}
if (ttw > tw)
tw = ttw;
}
t[x] = tw;
}
for (y=0;yGetAt(x);
if (v == NULL)
{
ttw = (t[x]-1)/2;
tw = (t[x]-1)-ttw;
// sprintf(buf," %c%ds-%c%ds ",'%',tw,'%',ttw);
buf.sprintf(" %c%ds-%c%ds ",'%',tw,'%',ttw);
mfprintf(a,buf,"","");
continue;
}
switch(v->m_iType)
{
case 1:
tw = ((int)log10((double)((signed long)v->m_pValue)))+1;
if ((signed long)v->m_pValue < 0)
tw++;
ttw = t[x]-tw;
// sprintf(buf," %c%ds%cd ",'%',ttw,'%');
buf.sprintf(" %c%ds%cd ",'%',ttw,'%');
mfprintf(a,buf,"",(signed long)v->m_pValue);
break;
case 2:
tw = ((int)log10(*((double*)v->m_pValue)))+1;
if (*((double*)v->m_pValue) < 0)
tw++;
tw+=5;
ttw = t[x]-tw;
// sprintf(buf," %c%ds%c.4f ",'%',ttw,'%');
buf.sprintf(" %c%ds%c.4f ",'%',ttw,'%');
mfprintf(a,buf,"",*((double*)v->m_pValue));
break;
case 3:
tw = strlen((char*)v->m_pValue)+2;
ttw = t[x]-tw;
// sprintf(buf," \"%cs\"%c%ds ",'%','%',ttw);
buf.sprintf(" \"%cs\"%c%ds ",'%','%',ttw);
mfprintf(a,buf,(char*)v->m_pValue,"");
break;
case 4:
ttw = (t[x]-5)/2;
tw = (t[x]-5)-ttw;
if (v->m_pValue == 0)
// sprintf(buf," %c%dsFALSE%c%ds ",'%',tw,'%',ttw);
buf.sprintf(" %c%dsFALSE%c%ds ",'%',tw,'%',ttw);
else
// sprintf(buf," %c%dsTRUE %c%ds ",'%',tw,'%',ttw);
buf.sprintf(" %c%dsTRUE %c%ds ",'%',tw,'%',ttw);
mfprintf(a,buf,"","");
break;
}
}
if (y+1 < m_iHeight)
mfprintf(a,"\n");
}
delete[] t;
BTOUT;
}
void CDatabaseTable::AddInt(int x, int y, signed long val)
{
BTIN;
CDatabaseValue *v;
CxObArray *o;
int z, z2;
if (y >= m_iHeight)
{
for (z=m_iHeight;z<=y;z++)
{
try { o = new CxObArray("CDatabaseTable::AddInt():o"); } catch(...) { o = NULL; }
if (o == NULL) NewException((double)sizeof(CxObArray),__FILE__,__LINE__,__PRETTY_FUNCTION__);
m_pValues.SetAt(z,(CxObject*)o);
for (z2=0;z2SetAt(z2,NULL);
}
m_iHeight = y+1;
}
if (x >= m_iWidth)
{
for (z=m_iWidth;z<=x;z++)
for (z2=0;z2SetAt(z,(CxObject*)NULL);
m_iWidth = x+1;
}
try { v = new CDatabaseValue(); } catch(...) { v = NULL; }
if (v == NULL) NewException((double)sizeof(CDatabaseValue),__FILE__,__LINE__,__PRETTY_FUNCTION__);
v->m_iType = 1;
v->m_pValue = (void*)val;
((CxObArray*)m_pValues.GetAt(y))->SetAt(x,(CxObject*)v);
BTOUT;
}
void CDatabaseTable::AddDouble(int x, int y, double val)
{
BTIN;
CDatabaseValue *v;
CxObArray *o;
int z, z2;
if (y >= m_iHeight)
{
for (z=m_iHeight;z<=y;z++)
{
try { o = new CxObArray("CDatabaseTable::AddDouble():o"); } catch(...) { o = NULL; }
if (o == NULL) NewException((double)sizeof(CxObArray),__FILE__,__LINE__,__PRETTY_FUNCTION__);
m_pValues.SetAt(z,(CxObject*)o);
for (z2=0;z2SetAt(z2,NULL);
}
m_iHeight = y+1;
}
if (x >= m_iWidth)
{
for (z=m_iWidth;z<=x;z++)
for (z2=0;z2SetAt(z,(CxObject*)NULL);
m_iWidth = x+1;
}
try { v = new CDatabaseValue(); } catch(...) { v = NULL; }
if (v == NULL) NewException((double)sizeof(CDatabaseValue),__FILE__,__LINE__,__PRETTY_FUNCTION__);
v->m_iType = 2;
double *t;
try { t = new double; } catch(...) { t = NULL; }
if (t == NULL) NewException((double)sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
*t = val;
v->m_pValue = (void*)t;
((CxObArray*)m_pValues.GetAt(y))->SetAt(x,(CxObject*)v);
BTOUT;
}
void CDatabaseTable::AddString(int x, int y, CxString val)
{
BTIN;
CDatabaseValue *v;
CxObArray *o;
int z, z2;
if (y >= m_iHeight)
{
for (z=m_iHeight;z<=y;z++)
{
try { o = new CxObArray("CDatabaseTable::AddString():o"); } catch(...) { o = NULL; }
if (o == NULL) NewException((double)sizeof(CxObArray),__FILE__,__LINE__,__PRETTY_FUNCTION__);
m_pValues.SetAt(z,(CxObject*)o);
for (z2=0;z2SetAt(z2,NULL);
}
m_iHeight = y+1;
}
if (x >= m_iWidth)
{
for (z=m_iWidth;z<=x;z++)
for (z2=0;z2SetAt(z,(CxObject*)NULL);
m_iWidth = x+1;
}
try { v = new CDatabaseValue(); } catch(...) { v = NULL; }
if (v == NULL) NewException((double)sizeof(CDatabaseValue),__FILE__,__LINE__,__PRETTY_FUNCTION__);
v->m_iType = 3;
char *buf;
try { buf = new char[val.GetLength()+1]; } catch(...) { buf = NULL; }
if (buf == NULL) NewException((double)(val.GetLength()+1)*sizeof(char),__FILE__,__LINE__,__PRETTY_FUNCTION__);
strcpy(buf,(const char*)val);
v->m_pValue = (void*)buf;
((CxObArray*)m_pValues.GetAt(y))->SetAt(x,(CxObject*)v);
BTOUT;
}
void CDatabaseTable::AddBool(int x, int y, bool val)
{
BTIN;
CDatabaseValue *v;
CxObArray *o;
int z, z2;
if (y >= m_iHeight)
{
for (z=m_iHeight;z<=y;z++)
{
try { o = new CxObArray("CDatabaseTable::AddBool():o"); } catch(...) { o = NULL; }
if (o == NULL) NewException((double)sizeof(CxObArray),__FILE__,__LINE__,__PRETTY_FUNCTION__);
m_pValues.SetAt(z,(CxObject*)o);
for (z2=0;z2SetAt(z2,NULL);
}
m_iHeight = y+1;
}
if (x >= m_iWidth)
{
for (z=m_iWidth;z<=x;z++)
for (z2=0;z2SetAt(z,(CxObject*)NULL);
m_iWidth = x+1;
}
try { v = new CDatabaseValue(); } catch(...) { v = NULL; }
if (v == NULL) NewException((double)sizeof(CDatabaseValue),__FILE__,__LINE__,__PRETTY_FUNCTION__);
v->m_iType = 4;
v->m_pValue = (void*)((unsigned long)(val?1:0));
((CxObArray*)m_pValues.GetAt(y))->SetAt(x,(CxObject*)v);
BTOUT;
}
CDatabaseValue::CDatabaseValue()
{
BTIN;
m_pValue = NULL;
BTOUT;
}
CDatabaseValue::~CDatabaseValue()
{
}
void CDatabaseValue::DumpOutputFile(FILE *a)
{
BTIN;
int z;
switch(m_iType)
{
case 0:
mfprintf(a,"");
break;
case 1:
mfprintf(a,"%ld",(long)m_pValue);
break;
case 2:
mfprintf(a,"%g",*(double*)m_pValue);
break;
case 3:
mfprintf(a,"\"%s\"",(char*)m_pValue);
break;
case 4:
if (m_pValue == 0)
mfprintf(a,"FALSE");
else mfprintf(a,"TRUE");
break;
case 5:
mfprintf(a,"{ ");
for (z=0;z<((CxObArray*)m_pValue)->GetSize();z++)
{
((CDatabaseValue*)((CxObArray*)m_pValue)->GetAt(z))->DumpOutputFile(a);
if (z < ((CxObArray*)m_pValue)->GetSize()-1)
mfprintf(a,",");
mfprintf(a," ");
}
mfprintf(a,"}");
break;
case 6:
break;
}
BTOUT;
}
void CDatabaseValue::DumpValue()
{
BTIN;
int z;
switch(m_iType)
{
case 0:
mprintf("");
break;
case 1:
TextColor(valuecolor);
mprintf("%ld",m_pValue);
TextColor(symbolcolor);
break;
case 2:
TextColor(valuecolor);
mprintf("%g",*(double*)m_pValue);
TextColor(symbolcolor);
break;
case 3:
TextColor(symbolcolor);
mprintf("\"");
TextColor(valuecolor);
mprintf("%s",m_pValue);
TextColor(symbolcolor);
mprintf("\"");
break;
case 4:
TextColor(valuecolor);
if (m_pValue == 0)
mprintf("FALSE");
else mprintf("TRUE");
TextColor(symbolcolor);
break;
case 5:
TextColor(symbolcolor);
mprintf("{ ");
for (z=0;z<((CxObArray*)m_pValue)->GetSize();z++)
{
TextColor(valuecolor);
((CDatabaseValue*)((CxObArray*)m_pValue)->GetAt(z))->DumpValue();
TextColor(symbolcolor);
if (z < ((CxObArray*)m_pValue)->GetSize()-1)
mprintf(",");
mprintf(" ");
}
mprintf("}");
break;
case 6:
TextColor(valuecolor);
mprintf("$...$");
TextColor(symbolcolor);
break;
}
BTOUT;
}
void CDatabaseValue::DumpType()
{
BTIN;
switch(m_iType)
{
case 0:
mprintf("");
break;
case 1:
mprintf("INT");
break;
case 2:
mprintf("FLOAT");
break;
case 3:
mprintf("STRING");
break;
case 4:
mprintf("BOOL");
break;
case 5:
mprintf("ARRAY");
break;
case 6:
mprintf("TABLE");
break;
}
BTOUT;
}
CDatabaseNode::CDatabaseNode()
{
/*mprintf("CDatabaseNode::CDatabaseNode()\n");*/
m_oaChildren.SetName("CDatabaseNode::m_oaChildren");
m_oaValues.SetName("CDatabaseNode::m_oaValues");
}
CDatabaseNode::~CDatabaseNode()
{
/*mprintf("CDatabaseNode::~CDatabaseNode()\n");*/
}
CDatabaseNode::CDatabaseNode(const char *s)
{
BTIN;
m_sName.Format(s);
BTOUT;
}
CDatabaseNode* CDatabaseNode::REC_FindNode(CxString s)
{
BTIN;
int i, z;
#ifdef DEBUG_DATABASE
mprintf("CDatabaseNode::FindNode(CxString): Searching for \"%s\" in \"%s\".\n",(const char*)s,(const char*)m_sName);
#endif
i = s.FindFirst('/');
if (i == -1)
i = s.GetLength();
CxString t = s.Left(i);
for (z=0;zm_sName == t)
{
#ifdef DEBUG_DATABASE
mprintf(" Node \"%s\" found.\n",(const char*)t);
#endif
if (i != s.GetLength())
{
BTOUT;
return ((CDatabaseNode*)m_oaChildren[z])->REC_FindNode(s.Mid(i+1));
} else
{
BTOUT;
return (CDatabaseNode*)m_oaChildren[z];
}
}
}
#ifdef DEBUG_DATABASE
mprintf(" Node \"%s\" not found in \"%s\".\n",(const char*)t,(const char*)m_sName);
#endif
if (i != s.GetLength())
{
BTOUT;
return NULL;
}
BTOUT;
return NULL;
}
CDatabaseNode* CDatabaseNode::REC_FindAddNode(CxString s)
{
BTIN;
int i, z;
#ifdef DEBUG_DATABASE
mprintf("CDatabaseNode::FindAddNode(CxString): Searching for \"%s\" in \"%s\".\n",(const char*)s,(const char*)m_sName);
#endif
i = s.FindFirst('/');
if (i == -1)
i = s.GetLength();
CxString t = s.Left(i);
for (z=0;zm_sName == t)
{
#ifdef DEBUG_DATABASE
mprintf(" Node \"%s\" found.\n",(const char*)t);
#endif
if (i != s.GetLength())
{
BTOUT;
return ((CDatabaseNode*)m_oaChildren[z])->REC_FindAddNode(s.Mid(i+1));
} else
{
BTOUT;
return (CDatabaseNode*)m_oaChildren[z];
}
}
#ifdef DEBUG_DATABASE
mprintf(" Adding Node \"%s\" to \"%s\".\n",(const char*)t,(const char*)m_sName);
#endif
CDatabaseNode *p;
try { p = new CDatabaseNode(t); } catch(...) { p = NULL; }
if (p == NULL) NewException((double)sizeof(CDatabaseNode),__FILE__,__LINE__,__PRETTY_FUNCTION__);
p->m_pParent = this;
m_oaChildren.Add(p);
if (i != s.GetLength())
{
BTOUT;
return p->REC_FindAddNode(s.Mid(i+1));
} else
{
BTOUT;
return p;
}
}
CDatabaseValue* CDatabaseNode::FindValue(CxString s)
{
BTIN;
int z;
for (z=0;zm_sName)
{
BTOUT;
return (CDatabaseValue*)m_oaValues[z];
}
BTOUT;
return NULL;
}
void CDatabaseNode::REC_DumpTree(int depth, unsigned long bitmask, bool last)
{
BTIN;
int z, z2;
TextColor(treecolor);
mprintf(" ");
for (z=0;zm_sName);
// if (((CDatabaseValue*)m_oaValues[z])->m_iType != 4)
{
TextColor(symbolcolor);
mprintf(" = ");
((CDatabaseValue*)m_oaValues[z])->DumpValue();
}
TextColor(symbolcolor);
mprintf(" (");
TextColor(typecolor);
((CDatabaseValue*)m_oaValues[z])->DumpType();
TextColor(symbolcolor);
mprintf(")\n");
if (((CDatabaseValue*)m_oaValues[z])->m_iType == 6)
{
((CDatabaseTable*)((CDatabaseValue*)m_oaValues[z])->m_pValue)->DumpTreeTable(depth,bitmask,(z+1 == m_oaValues.GetSize()) && (m_oaChildren.GetSize() == 0));
if (z+1 < m_oaValues.GetSize())
{
TextColor(treecolor);
mprintf(" ");
for (z2=0;z2REC_DumpTree(depth+1,bitmask,z+1==m_oaChildren.GetSize());
}
if ((m_oaChildren.GetSize() == 0) && last)
{
TextColor(treecolor);
mprintf(" ");
for (z2=0;z2m_sName);
// if (((CDatabaseValue*)m_oaValues[z])->m_iType != 4)
{
mfprintf(a," = ");
if (((CDatabaseValue*)m_oaValues[z])->m_iType == 6)
{
mfprintf(a,"$\n");
((CDatabaseTable*)((CDatabaseValue*)m_oaValues[z])->m_pValue)->DumpOutputFile(a,depth+1);
mfprintf(a,"$");
} else ((CDatabaseValue*)m_oaValues[z])->DumpOutputFile(a);
}
mfprintf(a,"\n");
}
for (z=0;zREC_WriteOutputFile(a,depth+1);
if (m_oaChildren.GetSize() != 0)
mfprintf(a,"\n");
for (z=0;zREC_FindAddNode(s.Mid(1));
BTOUT;
}
void CDatabase::DumpTree()
{
BTIN;
m_pRoot->REC_DumpTree(0,0xFFFFFFFF,false);
BTOUT;
}
int CDatabase::GetElementType(CxString s)
{
BTIN;
if (s[0] != '/')
{
mprintf("CDatabase::GetElementType(CxString): Wrong format.\n");
BTOUT;
return 0;
}
CDatabaseNode *n;
n = m_pRoot->REC_FindNode((s.Mid(1)).Left(s.FindLast('/')-1));
if (n == NULL)
{
BTOUT;
return 0;
}
BTOUT;
return n->FindValue(s.Mid(s.FindLast('/')+1))->m_iType;
}
unsigned long CDatabase::GetInt(CxString s)
{
BTIN;
if (s[0] != '/')
{
eprintf("CDatabase::GetInt(CxString): Wrong format.\n");
BTOUT;
return 0;
}
CDatabaseNode *n;
CDatabaseValue *v;
n = m_pRoot->REC_FindNode((s.Mid(1)).Left(s.FindLast('/')-1));
if (n == NULL)
{
eprintf("CDatabase::GetInt(CxString): Node \"%s\" not found.\n",(const char*)s);
BTOUT;
return 0;
}
v = n->FindValue(s.Mid(s.FindLast('/')+1));
if (v == NULL)
{
eprintf("CDatabase::GetInt(CxString): Value \"%s\" not found.\n",(const char*)s.Mid(s.FindLast('/')+1));
BTOUT;
return 0;
}
if (v->m_iType != 1)
{
eprintf("CDatabase::GetInt(CxString): Value \"%s\" is not an integer value.\n",(const char*)s.Mid(s.FindLast('/')+1));
BTOUT;
return 0;
}
BTOUT;
return (unsigned long)v->m_pValue;
}
double CDatabase::GetFloat(CxString s)
{
BTIN;
if (s[0] != '/')
{
eprintf("CDatabase::GetFloat(CxString): Wrong format.\n");
BTOUT;
return 0;
}
CDatabaseNode *n;
CDatabaseValue *v;
n = m_pRoot->REC_FindNode((s.Mid(1)).Left(s.FindLast('/')-1));
if (n == NULL)
{
eprintf("CDatabase::GetFloat(CxString): Node \"%s\" not found.\n",(const char*)s);
BTOUT;
return 0;
}
v = n->FindValue(s.Mid(s.FindLast('/')+1));
if (v == NULL)
{
eprintf("CDatabase::GetFloat(CxString): Value \"%s\" not found.\n",(const char*)s.Mid(s.FindLast('/')+1));
BTOUT;
return 0;
}
if (v->m_iType != 2)
{
eprintf("CDatabase::GetFloat(CxString): Value \"%s\" ist not a float value.\n",(const char*)s.Mid(s.FindLast('/')+1));
BTOUT;
return 0;
}
BTOUT;
return *(double*)v->m_pValue;
}
int CDatabase::GetArraySize(CxString s)
{
BTIN;
if (s[0] != '/')
{
eprintf("CDatabase::GetArraySize(CxString): Wrong format.\n");
BTOUT;
return 0;
}
CDatabaseNode *n;
CDatabaseValue *v;
n = m_pRoot->REC_FindNode((s.Mid(1)).Left(s.FindLast('/')-1));
if (n == NULL)
{
eprintf("CDatabase::GetArraySize(CxString): Node \"%s\" not found.\n",(const char*)s);
BTOUT;
return 0;
}
v = n->FindValue(s.Mid(s.FindLast('/')+1));
if (v == NULL)
{
eprintf("CDatabase::GetArraySize(CxString): Value \"%s\" not found.\n",(const char*)s.Mid(s.FindLast('/')+1));
BTOUT;
return 0;
}
if (v->m_iType != 5)
{
eprintf("CDatabase::GetArraySize(CxString): Value \"%s\" ist not an array.\n",(const char*)s.Mid(s.FindLast('/')+1));
BTOUT;
return 0;
}
BTOUT;
return ((CxObArray*)v->m_pValue)->GetSize();
}
int CDatabase::GetArrayElementType(CxString s, int i)
{
BTIN;
if (s[0] != '/')
{
eprintf("CDatabase::GetArrayElementType(CxString,int): Wrong Format.\n");
BTOUT;
return 0;
}
CDatabaseNode *n;
CDatabaseValue *v;
n = m_pRoot->REC_FindNode((s.Mid(1)).Left(s.FindLast('/')-1));
if (n == NULL)
{
eprintf("CDatabase::GetArrayElementType(CxString,int): Node \"%s\" not found.\n",(const char*)s);
BTOUT;
return 0;
}
v = n->FindValue(s.Mid(s.FindLast('/')+1));
if (v == NULL)
{
eprintf("CDatabase::GetArrayElementType(CxString,int): Value \"%s\" not found.\n",(const char*)s.Mid(s.FindLast('/')+1));
BTOUT;
return 0;
}
if (v->m_iType != 5)
{
eprintf("CDatabase::GetArrayElementType(CxString,int): Value \"%s\" is not an array.\n",(const char*)s.Mid(s.FindLast('/')+1));
BTOUT;
return 0;
}
BTOUT;
return ((CDatabaseValue*)((CxObArray*)v->m_pValue)->GetAt(i))->m_iType;
}
int CDatabase::GetArrayInt(CxString s, int i)
{
BTIN;
if (s[0] != '/')
{
eprintf("CDatabase::GetArrayInt(CxString,int): Wrong format.\n");
BTOUT;
return 0;
}
CDatabaseNode *n;
CDatabaseValue *v, *v2;
n = m_pRoot->REC_FindNode((s.Mid(1)).Left(s.FindLast('/')-1));
if (n == NULL)
{
eprintf("CDatabase::GetArrayInt(CxString,int): Node \"%s\" not found.\n",(const char*)s);
BTOUT;
return 0;
}
v = n->FindValue(s.Mid(s.FindLast('/')+1));
if (v == NULL)
{
eprintf("CDatabase::GetArrayInt(CxString,int): Value \"%s\" not found.\n",(const char*)s.Mid(s.FindLast('/')+1));
BTOUT;
return 0;
}
if (v->m_iType != 5)
{
eprintf("CDatabase::GetArrayInt(CxString,int): Value \"%s\" is not an array.\n",(const char*)s.Mid(s.FindLast('/')+1));
BTOUT;
return 0;
}
v2 = (CDatabaseValue*)((CxObArray*)v->m_pValue)->GetAt(i);
if (v2->m_iType != 1)
{
eprintf("CDatabase::GetArrayInt(CxString,int): Value \"%s\"(%d) is not an integer value.\n",(const char*)s.Mid(s.FindLast('/')+1),i);
BTOUT;
return 0;
}
BTOUT;
return (long)v2->m_pValue;
}
double CDatabase::GetArrayFloat(CxString s, int i)
{
BTIN;
if (s[0] != '/')
{
eprintf("CDatabase::GetArrayFloat(CxString,int): Wrong format.\n");
BTOUT;
return 0;
}
CDatabaseNode *n;
CDatabaseValue *v, *v2;
n = m_pRoot->REC_FindNode((s.Mid(1)).Left(s.FindLast('/')-1));
if (n == NULL)
{
eprintf("CDatabase::GetArrayFloat(CxString,int): Node \"%s\" not found.\n",(const char*)s);
BTOUT;
return 0;
}
v = n->FindValue(s.Mid(s.FindLast('/')+1));
if (v == NULL)
{
eprintf("CDatabase::GetArrayFloat(CxString,int): Value \"%s\" not found.\n",(const char*)s.Mid(s.FindLast('/')+1));
BTOUT;
return 0;
}
if (v->m_iType != 5)
{
eprintf("CDatabase::GetArrayFloat(CxString,int): Value \"%s\" is not an array.\n",(const char*)s.Mid(s.FindLast('/')+1));
BTOUT;
return 0;
}
v2 = (CDatabaseValue*)((CxObArray*)v->m_pValue)->GetAt(i);
if (v2->m_iType != 2)
{
eprintf("CDatabase::GetArrayFloat(CxString,int): Value \"%s\"(%d) is not a floating point value.\n",(const char*)s.Mid(s.FindLast('/')+1),i);
BTOUT;
return 0;
}
BTOUT;
return *(double*)v2->m_pValue;
}
bool CDatabase::GetArrayBool(CxString s, int i)
{
BTIN;
if (s[0] != '/')
{
eprintf("CDatabase::GetArrayBool(CxString,int): Wrong format.\n");
BTOUT;
return 0;
}
CDatabaseNode *n;
CDatabaseValue *v, *v2;
n = m_pRoot->REC_FindNode((s.Mid(1)).Left(s.FindLast('/')-1));
if (n == NULL)
{
eprintf("CDatabase::GetArrayBool(CxString,int): Node \"%s\" not found.\n",(const char*)s);
BTOUT;
return 0;
}
v = n->FindValue(s.Mid(s.FindLast('/')+1));
if (v == NULL)
{
eprintf("CDatabase::GetArrayBool(CxString,int): Value \"%s\" not found.\n",(const char*)s.Mid(s.FindLast('/')+1));
BTOUT;
return 0;
}
if (v->m_iType != 5)
{
eprintf("CDatabase::GetArrayBool(CxString,int): Value \"%s\" is not an array.\n",(const char*)s.Mid(s.FindLast('/')+1));
BTOUT;
return 0;
}
v2 = (CDatabaseValue*)((CxObArray*)v->m_pValue)->GetAt(i);
if (v2->m_iType != 4)
{
eprintf("CDatabase::GetArrayBool(CxString,int): Value \"%s\"(%d) is not a boolean value.\n",(const char*)s.Mid(s.FindLast('/')+1),i);
BTOUT;
return 0;
}
BTOUT;
return (v2->m_pValue!=NULL);
}
const char* CDatabase::GetArrayString(CxString s, int i)
{
BTIN;
if (s[0] != '/')
{
eprintf("CDatabase::GetArrayString(CxString,int): Wrong format.\n");
BTOUT;
return 0;
}
CDatabaseNode *n;
CDatabaseValue *v, *v2;
n = m_pRoot->REC_FindNode((s.Mid(1)).Left(s.FindLast('/')-1));
if (n == NULL)
{
eprintf("CDatabase::GetArrayString(CxString,int): Node \"%s\" not found.\n",(const char*)s);
BTOUT;
return 0;
}
v = n->FindValue(s.Mid(s.FindLast('/')+1));
if (v == NULL)
{
eprintf("CDatabase::GetArrayString(CxString,int): Value \"%s\" not found.\n",(const char*)s.Mid(s.FindLast('/')+1));
BTOUT;
return 0;
}
if (v->m_iType != 5)
{
eprintf("CDatabase::GetArrayString(CxString,int): Value \"%s\" is not an array.\n",(const char*)s.Mid(s.FindLast('/')+1));
BTOUT;
return 0;
}
v2 = (CDatabaseValue*)((CxObArray*)v->m_pValue)->GetAt(i);
if (v2->m_iType != 3)
{
eprintf("CDatabase::GetArrayString(CxString,int): Value \"%s\"(%d) is not a character string.\n",(const char*)s.Mid(s.FindLast('/')+1),i);
BTOUT;
return 0;
}
BTOUT;
return (char*)v2->m_pValue;
}
void CDatabase::SetArrayInt(CxString s, int i, int i2)
{
BTIN;
if (s[0] != '/')
{
eprintf("CDatabase::SetArrayInt(CxString,int,int): Wrong format.\n");
BTOUT;
return;
}
CDatabaseNode *n;
CDatabaseValue *v, *v2;
n = m_pRoot->REC_FindNode((s.Mid(1)).Left(s.FindLast('/')-1));
if (n == NULL)
{
eprintf("CDatabase::SetArrayInt(CxString,int,int): Node \"%s\" not found.\n",(const char*)s);
BTOUT;
return;
}
v = n->FindValue(s.Mid(s.FindLast('/')+1));
if (v == NULL)
{
eprintf("CDatabase::SetArrayInt(CxString,int,int): Value \"%s\" not found.\n",(const char*)s.Mid(s.FindLast('/')+1));
BTOUT;
return;
}
if (v->m_iType != 5)
{
eprintf("CDatabase::SetArrayInt(CxString,int,int): Value \"%s\" is not an array.\n",(const char*)s.Mid(s.FindLast('/')+1));
BTOUT;
return;
}
v2 = (CDatabaseValue*)((CxObArray*)v->m_pValue)->GetAt(i);
if (v2->m_iType != 1)
{
eprintf("CDatabase::SetArrayInt(CxString,int,int): Value \"%s\"(%d) is not an integer value.\n",(const char*)s.Mid(s.FindLast('/')+1),i);
BTOUT;
return;
}
v2->m_pValue = (void*)((unsigned long)i2);
BTOUT;
}
void CDatabase::SetArrayFloat(CxString s, int i, double d)
{
BTIN;
if (s[0] != '/')
{
eprintf("CDatabase::SetArrayFloat(CxString,int,double): Wrong format.\n");
BTOUT;
return;
}
CDatabaseNode *n;
CDatabaseValue *v, *v2;
n = m_pRoot->REC_FindNode((s.Mid(1)).Left(s.FindLast('/')-1));
if (n == NULL)
{
eprintf("CDatabase::SetArrayFloat(CxString,int,double): Node \"%s\" not found.\n",(const char*)s);
BTOUT;
return;
}
v = n->FindValue(s.Mid(s.FindLast('/')+1));
if (v == NULL)
{
eprintf("CDatabase::SetArrayFloat(CxString,int,double): Value \"%s\" not found.\n",(const char*)s.Mid(s.FindLast('/')+1));
BTOUT;
return;
}
if (v->m_iType != 5)
{
eprintf("CDatabase::SetArrayFloat(CxString,int,double): Value \"%s\" is not an array.\n",(const char*)s.Mid(s.FindLast('/')+1));
BTOUT;
return;
}
v2 = (CDatabaseValue*)((CxObArray*)v->m_pValue)->GetAt(i);
if (v2->m_iType != 2)
{
eprintf("CDatabase::SetArrayFloat(CxString,int,double): Value \"%s\"(%d) is not a floating point value.\n",(const char*)s.Mid(s.FindLast('/')+1),i);
BTOUT;
return;
}
*(double*)v2->m_pValue = d;
BTOUT;
}
void CDatabase::SetArrayBool(CxString s, int i, bool b)
{
BTIN;
if (s[0] != '/')
{
eprintf("CDatabase::GetArrayBool(CxString,int,bool): Wrong format.\n");
BTOUT;
return;
}
CDatabaseNode *n;
CDatabaseValue *v, *v2;
n = m_pRoot->REC_FindNode((s.Mid(1)).Left(s.FindLast('/')-1));
if (n == NULL)
{
eprintf("CDatabase::GetArrayBool(CxString,int,bool): Node \"%s\" not found.\n",(const char*)s);
BTOUT;
return;
}
v = n->FindValue(s.Mid(s.FindLast('/')+1));
if (v == NULL)
{
eprintf("CDatabase::GetArrayBool(CxString,int,bool): Value \"%s\" not found.\n",(const char*)s.Mid(s.FindLast('/')+1));
BTOUT;
return;
}
if (v->m_iType != 5)
{
eprintf("CDatabase::GetArrayBool(CxString,int,bool): Value \"%s\" is not an array.\n",(const char*)s.Mid(s.FindLast('/')+1));
BTOUT;
return;
}
v2 = (CDatabaseValue*)((CxObArray*)v->m_pValue)->GetAt(i);
if (v2->m_iType != 4)
{
eprintf("CDatabase::GetArrayBool(CxString,int,bool): Value \"%s\"(%d) is not a boolean value.\n",(const char*)s.Mid(s.FindLast('/')+1),i);
BTOUT;
return;
}
v2->m_pValue = (void*)((unsigned long)(b?1:0));
BTOUT;
}
void CDatabase::SetArrayString(CxString s, int i, CxString s2)
{
BTIN;
if (s[0] != '/')
{
eprintf("CDatabase::SetArrayString(CxString,int,CxString): Wrong format.\n");
BTOUT;
return;
}
CDatabaseNode *n;
CDatabaseValue *v, *v2;
n = m_pRoot->REC_FindNode((s.Mid(1)).Left(s.FindLast('/')-1));
if (n == NULL)
{
eprintf("CDatabase::SetArrayString(CxString,int,CxString): Node \"%s\" not found.\n",(const char*)s);
BTOUT;
return;
}
v = n->FindValue(s.Mid(s.FindLast('/')+1));
if (v == NULL)
{
eprintf("CDatabase::SetArrayString(CxString,int,CxString): Value \"%s\" not found.\n",(const char*)s.Mid(s.FindLast('/')+1));
BTOUT;
return;
}
if (v->m_iType != 5)
{
eprintf("CDatabase::SetArrayString(CxString,int,CxString): Value \"%s\" is not an array.\n",(const char*)s.Mid(s.FindLast('/')+1));
BTOUT;
return;
}
v2 = (CDatabaseValue*)((CxObArray*)v->m_pValue)->GetAt(i);
if (v2->m_iType != 3)
{
eprintf("CDatabase::SetArrayString(CxString,int,CxString): Value \"%s\"(%d) is not a character string.\n",(const char*)s.Mid(s.FindLast('/')+1),i);
BTOUT;
return;
}
delete (char*)v2->m_pValue;
char *buf;
try { buf = new char[s2.GetLength()+1]; } catch(...) { buf = NULL; }
if (buf == NULL) NewException((double)(s2.GetLength()+1)*sizeof(char),__FILE__,__LINE__,__PRETTY_FUNCTION__);
strcpy(buf,(const char*)s2);
v2->m_pValue = (void*)buf;
BTOUT;
}
const char* CDatabase::GetString(CxString s)
{
BTIN;
if (s[0] != '/')
{
eprintf("CDatabase::GetString(CxString): Wrong format.\n");
BTOUT;
return NULL;
}
CDatabaseNode *n;
CDatabaseValue *v;
n = m_pRoot->REC_FindNode((s.Mid(1)).Left(s.FindLast('/')-1));
if (n == NULL)
{
eprintf("CDatabase::GetString(CxString): Node \"%s\" not found.\n",(const char*)s);
BTOUT;
return NULL;
}
v = n->FindValue(s.Mid(s.FindLast('/')+1));
if (v == NULL)
{
eprintf("CDatabase::GetString(CxString): Value \"%s\" not found.\n",(const char*)s.Mid(s.FindLast('/')+1));
BTOUT;
return 0;
}
if (v->m_iType != 3)
{
eprintf("CDatabase::GetString(CxString): Value \"%s\" is not a character string.\n",(const char*)s.Mid(s.FindLast('/')+1));
BTOUT;
return NULL;
}
BTOUT;
return (char*)v->m_pValue;
}
bool CDatabase::GetBool(CxString s)
{
BTIN;
if (s[0] != '/')
{
eprintf("CDatabase::GetBool(CxString): Wrong format.\n");
BTOUT;
return false;
}
CDatabaseNode *n;
CDatabaseValue *v;
n = m_pRoot->REC_FindNode((s.Mid(1)).Left(s.FindLast('/')-1));
if (n == NULL)
{
eprintf("CDatabase::GetBool(CxString): Node \"%s\" not found.\n",(const char*)s);
BTOUT;
return false;
}
v = n->FindValue(s.Mid(s.FindLast('/')+1));
if (v == NULL)
{
eprintf("CDatabase::GetBool(CxString): Value \"%s\" not found.\n",(const char*)s.Mid(s.FindLast('/')+1));
BTOUT;
return false;
}
if (v->m_iType != 4)
{
eprintf("CDatabase::GetBool(CxString): Value \"%s\" is not a boolean value.\n",(const char*)s.Mid(s.FindLast('/')+1));
BTOUT;
return false;
}
BTOUT;
return (v->m_pValue != NULL);
}
void CDatabase::AddArray(CxString s)
{
BTIN;
if (s[0] != '/')
{
eprintf("CDatabase::AddArray(CxString): Wrong format.\n");
BTOUT;
return;
}
CDatabaseNode *n;
n = m_pRoot->REC_FindAddNode((s.Mid(1)).Left(s.FindLast('/')-1));
CDatabaseValue *v;
try { v = new CDatabaseValue(); } catch(...) { v = NULL; }
if (v == NULL) NewException((double)sizeof(CDatabaseValue),__FILE__,__LINE__,__PRETTY_FUNCTION__);
v->m_sName.Format(s.Mid(s.FindLast('/')+1));
v->m_iType = 5;
try { v->m_pValue = (void*)new CxObArray("CDatabase::AddArray():v->m_pValue"); } catch(...) { v->m_pValue = NULL; }
if (v->m_pValue == NULL) NewException((double)sizeof(CxObArray),__FILE__,__LINE__,__PRETTY_FUNCTION__);
n->m_oaValues.Add(v);
BTOUT;
}
void CDatabase::AddArrayBool(CxString s, bool b)
{
BTIN;
if (s[0] != '/')
{
eprintf("CDatabase::AddArrayBool(CxString,bool): Wrong format.\n");
BTOUT;
return;
}
CDatabaseNode *n;
CDatabaseValue *v, *v2;
n = m_pRoot->REC_FindNode((s.Mid(1)).Left(s.FindLast('/')-1));
if (n == NULL)
{
eprintf("CDatabase::AddArrayBool(CxString,bool): Node \"%s\" not found.\n",(const char*)s);
BTOUT;
return;
}
v = n->FindValue(s.Mid(s.FindLast('/')+1));
if (v == NULL)
{
eprintf("CDatabase::AddArrayBool(CxString,bool): Value \"%s\" not found.\n",(const char*)s);
BTOUT;
return;
}
if (v->m_iType != 5)
{
eprintf("CDatabase::AddArrayBool(CxString,bool): Value \"%s\" is not an array.\n",(const char*)s);
BTOUT;
return;
}
try { v2 = new CDatabaseValue(); } catch(...) { v2 = NULL; }
if (v2 == NULL) NewException((double)sizeof(CDatabaseValue),__FILE__,__LINE__,__PRETTY_FUNCTION__);
v2->m_iType = 4;
v2->m_pValue = (void*)((unsigned long)(b?1:0));
v2->m_sName.Format("");
((CxObArray*)v->m_pValue)->Add(v2);
BTOUT;
}
void CDatabase::AddArrayFloat(CxString s, double d)
{
BTIN;
if (s[0] != '/')
{
eprintf("CDatabase::AddArrayFloat(CxString,double): Wrong format.\n");
BTOUT;
return;
}
CDatabaseNode *n;
CDatabaseValue *v, *v2;
n = m_pRoot->REC_FindNode((s.Mid(1)).Left(s.FindLast('/')-1));
if (n == NULL)
{
eprintf("CDatabase::AddArrayFloat(CxString,double): Node \"%s\" not found.\n",(const char*)s);
BTOUT;
return;
}
v = n->FindValue(s.Mid(s.FindLast('/')+1));
if (v == NULL)
{
eprintf("CDatabase::AddArrayFloat(CxString,double): Value \"%s\" not found.\n",(const char*)s);
BTOUT;
return;
}
if (v->m_iType != 5)
{
eprintf("CDatabase::AddArrayFloat(CxString,double): Value \"%s\" is not an array.\n",(const char*)s);
BTOUT;
return;
}
try { v2 = new CDatabaseValue(); } catch(...) { v2 = NULL; }
if (v2 == NULL) NewException((double)sizeof(CDatabaseValue),__FILE__,__LINE__,__PRETTY_FUNCTION__);
v2->m_iType = 2;
double *t;
try { t = new double; } catch(...) { t = NULL; }
if (t == NULL) NewException((double)sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
*t = d;
v2->m_pValue = (void*)t;
v2->m_sName.Format("");
((CxObArray*)v->m_pValue)->Add(v2);
BTOUT;
}
void CDatabase::AddArrayInt(CxString s, int i)
{
BTIN;
if (s[0] != '/')
{
eprintf("CDatabase::AddArrayInt(CxString,int): Wrong format.\n");
BTOUT;
return;
}
CDatabaseNode *n;
CDatabaseValue *v, *v2;
n = m_pRoot->REC_FindNode((s.Mid(1)).Left(s.FindLast('/')-1));
if (n == NULL)
{
eprintf("CDatabase::AddArrayInt(CxString,int): Node \"%s\" not found.\n",(const char*)s);
BTOUT;
return;
}
v = n->FindValue(s.Mid(s.FindLast('/')+1));
if (v == NULL)
{
eprintf("CDatabase::AddArrayInt(CxString,int): Value \"%s\" not found.\n",(const char*)s);
BTOUT;
return;
}
if (v->m_iType != 5)
{
eprintf("CDatabase::AddArrayInt(CxString,int): Value \"%s\" is not an array.\n",(const char*)s);
BTOUT;
return;
}
try { v2 = new CDatabaseValue(); } catch(...) { v2 = NULL; }
if (v2 == NULL) NewException((double)sizeof(CDatabaseValue),__FILE__,__LINE__,__PRETTY_FUNCTION__);
v2->m_iType = 1;
v2->m_pValue = (void*)((unsigned long)i);
v2->m_sName.Format("");
((CxObArray*)v->m_pValue)->Add(v2);
BTOUT;
}
void CDatabase::AddArrayString(CxString s, CxString s2)
{
BTIN;
if (s[0] != '/')
{
eprintf("CDatabase::AddArrayString(CxString,CxString): Wrong format.\n");
BTOUT;
return;
}
CDatabaseNode *n;
CDatabaseValue *v, *v2;
n = m_pRoot->REC_FindNode((s.Mid(1)).Left(s.FindLast('/')-1));
if (n == NULL)
{
eprintf("CDatabase::AddArrayString(CxString,CxString): Node \"%s\" not found.\n",(const char*)s);
BTOUT;
return;
}
v = n->FindValue(s.Mid(s.FindLast('/')+1));
if (v == NULL)
{
eprintf("CDatabase::AddArrayString(CxString,CxString): Value \"%s\" not found.\n",(const char*)s);
BTOUT;
return;
}
if (v->m_iType != 5)
{
eprintf("CDatabase::AddArrayString(CxString,CxString): Value \"%s\" is not an array.\n",(const char*)s);
BTOUT;
return;
}
try { v2 = new CDatabaseValue(); } catch(...) { v2 = NULL; }
if (v2 == NULL) NewException((double)sizeof(CDatabaseValue),__FILE__,__LINE__,__PRETTY_FUNCTION__);
v2->m_iType = 3;
char *buf;
try { buf = new char[s2.GetLength()+1]; } catch(...) { buf = NULL; }
if (buf == NULL) NewException((double)(s2.GetLength()+1)*sizeof(char),__FILE__,__LINE__,__PRETTY_FUNCTION__);
strcpy(buf,(const char*)s2);
v2->m_pValue = (void*)buf;
v2->m_sName.Format("");
((CxObArray*)v->m_pValue)->Add(v2);
BTOUT;
}
void CDatabase::AddInt(CxString s, int i)
{
BTIN;
if (s[0] != '/')
{
eprintf("CDatabase::AddInt(CxString,int): Wrong format.\n");
BTOUT;
return;
}
CDatabaseNode *n;
n = m_pRoot->REC_FindAddNode((s.Mid(1)).Left(s.FindLast('/')-1));
CDatabaseValue *v;
try { v = new CDatabaseValue(); } catch(...) { v = NULL; }
if (v == NULL) NewException((double)sizeof(CDatabaseValue),__FILE__,__LINE__,__PRETTY_FUNCTION__);
v->m_sName.Format(s.Mid(s.FindLast('/')+1));
v->m_iType = 1;
v->m_pValue = (void*)((unsigned long)i);
n->m_oaValues.Add(v);
BTOUT;
}
void CDatabase::AddFloat(CxString s, double d)
{
BTIN;
if (s[0] != '/')
{
eprintf("CDatabase::AddFloat(CxString,double): Wrong format.\n");
BTOUT;
return;
}
CDatabaseNode *n;
n = m_pRoot->REC_FindAddNode((s.Mid(1)).Left(s.FindLast('/')-1));
CDatabaseValue *v;
try { v = new CDatabaseValue(); } catch(...) { v = NULL; }
if (v == NULL) NewException((double)sizeof(CDatabaseValue),__FILE__,__LINE__,__PRETTY_FUNCTION__);
v->m_sName.Format(s.Mid(s.FindLast('/')+1));
v->m_iType = 2;
double *t;
try { t = new double; } catch(...) { t = NULL; }
if (t == NULL) NewException((double)sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
*t = d;
v->m_pValue = (void*)t;
n->m_oaValues.Add(v);
BTOUT;
}
void CDatabase::AddString(CxString s, CxString s2)
{
BTIN;
if (s[0] != '/')
{
eprintf("CDatabase::AddString(CxString,CxString): Wrong format.\n");
BTOUT;
return;
}
CDatabaseNode *n;
n = m_pRoot->REC_FindAddNode((s.Mid(1)).Left(s.FindLast('/')-1));
CDatabaseValue *v;
try { v = new CDatabaseValue(); } catch(...) { v = NULL; }
if (v == NULL) NewException((double)sizeof(CDatabaseValue),__FILE__,__LINE__,__PRETTY_FUNCTION__);
v->m_sName.Format(s.Mid(s.FindLast('/')+1));
v->m_iType = 3;
char *buf;
try { buf = new char[s2.GetLength()+1]; } catch(...) { buf = NULL; }
if (buf == NULL) NewException((double)(s2.GetLength()+1)*sizeof(char),__FILE__,__LINE__,__PRETTY_FUNCTION__);
strcpy(buf,(const char*)s2);
v->m_pValue = (void*)buf;
n->m_oaValues.Add(v);
BTOUT;
}
void CDatabase::AddBool(CxString s, bool val)
{
BTIN;
if (s[0] != '/')
{
eprintf("CDatabase::AddBool(CxString): Wrong format.\n");
BTOUT;
return;
}
CDatabaseNode *n;
n = m_pRoot->REC_FindAddNode((s.Mid(1)).Left(s.FindLast('/')-1));
CDatabaseValue *v;
try { v = new CDatabaseValue(); } catch(...) { v = NULL; }
if (v == NULL) NewException((double)sizeof(CDatabaseValue),__FILE__,__LINE__,__PRETTY_FUNCTION__);
v->m_sName.Format(s.Mid(s.FindLast('/')+1));
v->m_iType = 4;
v->m_pValue = (void*)((unsigned long)(val?1:0));
n->m_oaValues.Add(v);
BTOUT;
}
void CDatabase::SetInt(CxString s, int i)
{
BTIN;
if (s[0] != '/')
{
eprintf("CDatabase::SetInt(CxString,int): Wrong format.\n");
BTOUT;
return;
}
CDatabaseNode *n;
CDatabaseValue *v;
n = m_pRoot->REC_FindNode((s.Mid(1)).Left(s.FindLast('/')-1));
if (n == NULL)
{
eprintf("CDatabase::SetInt(CxString,int): Node \"%s\" not found.\n",(const char*)(s.Mid(1)).Left(s.FindLast('/')-1));
BTOUT;
return;
}
v = n->FindValue(s.Mid(s.FindLast('/')+1));
if (v == NULL)
{
eprintf("CDatabase::SetInt(CxString,int): Value \"%s\" not found.\n",(const char*)s.Mid(s.FindLast('/')+1));
BTOUT;
return;
}
if (v->m_iType != 1)
{
eprintf("CDatabase::SetInt(CxString,int): Value \"%s\" is not an integer value.\n",(const char*)s.Mid(s.FindLast('/')+1));
BTOUT;
return;
}
v->m_pValue = (void*)((unsigned long)i);
BTOUT;
}
void CDatabase::SetFloat(CxString s, double d)
{
BTIN;
if (s[0] != '/')
{
eprintf("CDatabase::SetFloat(CxString,double): Wrong format.\n");
BTOUT;
return;
}
CDatabaseNode *n;
CDatabaseValue *v;
n = m_pRoot->REC_FindNode((s.Mid(1)).Left(s.FindLast('/')-1));
if (n == NULL)
{
eprintf("CDatabase::SetFloat(CxString,double): Node \"%s\" not found.\n",(const char*)(s.Mid(1)).Left(s.FindLast('/')-1));
BTOUT;
return;
}
v = n->FindValue(s.Mid(s.FindLast('/')+1));
if (v == NULL)
{
eprintf("CDatabase::SetFloat(CxString,double): Value \"%s\" not found.\n",(const char*)s.Mid(s.FindLast('/')+1));
BTOUT;
return;
}
if (v->m_iType != 2)
{
eprintf("CDatabase::SetFloat(CxString,double): Value \"%s\" is not a floating point value.\n",(const char*)s.Mid(s.FindLast('/')+1));
BTOUT;
return;
}
*(double*)v->m_pValue = d;
BTOUT;
}
void CDatabase::SetString(CxString s, CxString s2)
{
BTIN;
if (s[0] != '/')
{
eprintf("CDatabase::SetString(CxString,CxString): Wrong format.\n");
BTOUT;
return;
}
CDatabaseNode *n;
CDatabaseValue *v;
n = m_pRoot->REC_FindNode((s.Mid(1)).Left(s.FindLast('/')-1));
if (n == NULL)
{
eprintf("CDatabase::SetString(CxString,CxString): Node \"%s\" not found.\n",(const char*)(s.Mid(1)).Left(s.FindLast('/')-1));
BTOUT;
return;
}
v = n->FindValue(s.Mid(s.FindLast('/')+1));
if (v == NULL)
{
eprintf("CDatabase::SetString(CxString,CxString): Value \"%s\" not found.\n",(const char*)s.Mid(s.FindLast('/')+1));
BTOUT;
return;
}
if (v->m_iType != 3)
{
eprintf("CDatabase::SetString(CxString,CxString): Value \"%s\" is not a character string.\n",(const char*)s.Mid(s.FindLast('/')+1));
BTOUT;
return;
}
delete[] (char*)v->m_pValue;
char *buf;
try { buf = new char[s2.GetLength()+1]; } catch(...) { buf = NULL; }
if (buf == NULL) NewException((double)(s2.GetLength()+1)*sizeof(char),__FILE__,__LINE__,__PRETTY_FUNCTION__);
strcpy(buf,(const char*)s2);
v->m_pValue = (void*)buf;
BTOUT;
}
void CDatabase::SetBool(CxString s, bool b)
{
BTIN;
if (s[0] != '/')
{
eprintf("CDatabase::SetBool(CxString,bool): Wrong format.\n");
BTOUT;
return;
}
CDatabaseNode *n;
CDatabaseValue *v;
n = m_pRoot->REC_FindNode((s.Mid(1)).Left(s.FindLast('/')-1));
if (n == NULL)
{
eprintf("CDatabase::SetBool(CxString,bool): Node \"%s\" not found.\n",(const char*)(s.Mid(1)).Left(s.FindLast('/')-1));
BTOUT;
return;
}
v = n->FindValue(s.Mid(s.FindLast('/')+1));
if (v == NULL)
{
eprintf("CDatabase::SetBool(CxString,bool): Value \"%s\" not found.\n",(const char*)s.Mid(s.FindLast('/')+1));
BTOUT;
return;
}
if (v->m_iType != 4)
{
eprintf("CDatabase::SetBool(CxString,bool): Value \"%s\" is not a boolean value.\n",(const char*)s.Mid(s.FindLast('/')+1));
BTOUT;
return;
}
v->m_pValue = (void*)((unsigned long)(b?1:0));
BTOUT;
}
bool CDatabase::WriteOutputFile(CxString s)
{
BTIN;
FILE *a;
//a = OpenFileWrite((const char*)s,true);
a = fopen((const char*)s,"wt");
if (a == NULL)
{
eprintf("Could not open File \"%s\" for writing.\nBe sure to have writing permission for this directory.\n",(const char*)s);
abort();
}
m_pRoot->REC_WriteOutputFile(a,0);
mfprintf(a,"\n");
fclose(a);
BTOUT;
return true;
}
void CDatabase::ParseInputFile(const char *s)
{
BTIN;
FILE *a;
char *p, *q=NULL, *tc;
char buf[1024], tbuf[1024], t2buf[1024], buf2[1024];
// CxString buf, tbuf, t2buf, buf2;
CDatabaseNode *cnode, *tnode;
CDatabaseValue *val=NULL, *val2;
double *td;
int tabx=0, taby=0;
bool tstring, section, endsection, name, value, namegiven, eq, tdouble, tint, valuegiven, array, table, linevalue;
cnode = m_pRoot;
a = fopen(s,"rt");
if (a == NULL)
{
eprintf("CDatabase::ParseInputFile(char*): Could not open file \"%s\".\n",s);
BTOUT;
return;
}
table = false;
while (!feof(a))
{
if (!fgets(buf,256,a))
continue;
buf[strlen(buf)-1] = 0;
#ifdef DEBUG_DATABASE
mprintf("*** \"%s\" ***\n",buf);
#endif
p = buf;
tstring = false;
section = false;
endsection = false;
name = false;
value = false;
namegiven = false;
eq = false;
tdouble = false;
tint = false;
valuegiven = false;
array = false;
linevalue = false;
while (true)
{
if (*p == '\\')
{
if (p > buf)
{
if (*(p-1) == '\\')
goto _nolincont;
} else if (*p != 0)
if (*(p+1) == '\\')
goto _nolincont;
#ifdef DEBUG_DATABASE
mprintf("Zeilenumbruch!\np=\"%s\"\nq=\"%s\"\n",p,q);
#endif
*p = 0;
fgets(buf2,256,a);
buf2[strlen(buf2)-1] = 0;
#ifdef DEBUG_DATABASE
mprintf("buf=\"%s\"\nbuf2=\"%s\"\n",buf,buf2);
#endif
strcat(buf,buf2);
#ifdef DEBUG_DATABASE
mprintf("Neuer buf=\"%s\"\n",buf);
#endif
}
_nolincont:
if (array)
{
if ((!tstring) && (*p == '{'))
{
#ifdef DEBUG_DATABASE
mprintf("ARRAY ERROR: Nested Arrays not allowed.\n");
#endif
array = false;
goto _linedone;
}
if ((!tstring) && ((*p == ',') || (*p == '}') || (*p == ' ') || (*p == '\t')))
{
if ((*p == ',') || (*p == ' ') ||(*p == '\t'))
{
if (value)
{
#ifdef DEBUG_DATABASE
mprintf("ARRAY NEXT ELEMENT\n");
#endif
} else
{
q = p+1;
goto _chardone;
}
} else if (*p == '}')
{
array = false;
#ifdef DEBUG_DATABASE
mprintf("ARRAY DONE\n");
#endif
if (!value)
goto _linedone;
}
if (valuegiven)
{
valuegiven = false;
q = p+1;
value = false;
goto _chardone;
}
if (tint)
{
memcpy(tbuf,q,p-q);
tbuf[p-q] = 0;
try { val2 = new CDatabaseValue(); } catch(...) { val2 = NULL; }
if (val2 == NULL) NewException((double)sizeof(CDatabaseValue),__FILE__,__LINE__,__PRETTY_FUNCTION__);
val2->m_sName.Format(t2buf);
val2->m_iType = 1;
val2->m_pValue = (void*)((unsigned long)atoi(tbuf));
((CxObArray*)val->m_pValue)->Add(val2);
#ifdef DEBUG_DATABASE
mprintf("ARRAY INT \"%s\" = %d\n",tbuf,val2->m_pValue);
#endif
} else if (tdouble)
{
memcpy(tbuf,q,p-q);
tbuf[p-q] = 0;
try { val2 = new CDatabaseValue(); } catch(...) { val2 = NULL; }
if (val2 == NULL) NewException((double)sizeof(CDatabaseValue),__FILE__,__LINE__,__PRETTY_FUNCTION__);
val2->m_sName.Format(t2buf);
val2->m_iType = 2;
try { td = new double; } catch(...) { td = NULL; }
if (td == NULL) NewException((double)sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
*td = atof(tbuf);
val2->m_pValue = (void*)td;
((CxObArray*)val->m_pValue)->Add(val2);
#ifdef DEBUG_DATABASE
mprintf("ARRAY DOUBLE \"%s\" = %f\n",tbuf,*td);
#endif
} else
{
memcpy(tbuf,q,p-q);
tbuf[p-q] = 0;
if (mystricmp(tbuf,"true")==0)
{
try { val2 = new CDatabaseValue(); } catch(...) { val2 = NULL; }
if (val2 == NULL) NewException((double)sizeof(CDatabaseValue),__FILE__,__LINE__,__PRETTY_FUNCTION__);
val2->m_sName.Format(t2buf);
val2->m_iType = 4;
val2->m_pValue = (void*)1;
((CxObArray*)val->m_pValue)->Add(val2);
#ifdef DEBUG_DATABASE
mprintf("ARRAY BOOL \"%s\" = TRUE\n",tbuf);
#endif
} else if (mystricmp(tbuf,"false")==0)
{
try { val2 = new CDatabaseValue(); } catch(...) { val2 = NULL; }
if (val2 == NULL) NewException((double)sizeof(CDatabaseValue),__FILE__,__LINE__,__PRETTY_FUNCTION__);
val2->m_sName.Format(t2buf);
val2->m_iType = 4;
val2->m_pValue = (void*)0;
((CxObArray*)val->m_pValue)->Add(val2);
#ifdef DEBUG_DATABASE
mprintf("ARRAY BOOL \"%s\" = FALSE\n",tbuf);
#endif
} else eprintf("CDatabase::ParseInputFile(char*): Unrecognized array element \"%s\".\n",tbuf);
}
tint = false;
tdouble = false;
value = false;
q = p+1;
if (!array)
goto _linedone;
else goto _chardone;
}
if ((!tstring) && (*p == '"'))
{
tstring = true;
q = p+1;
#ifdef DEBUG_DATABASE
mprintf("ARRAY STRING ANFANG\n");
#endif
goto _chardone;
}
if (tstring && (*p == '"'))
{
tstring = false;
valuegiven = true;
value = true;
memcpy(tbuf,q,p-q);
tbuf[p-q] = 0;
#ifdef DEBUG_DATABASE
mprintf("ARRAY STRING ENDE: \"%s\".\n",tbuf);
#endif
try { val2 = new CDatabaseValue(); } catch(...) { val2 = NULL; }
if (val2 == NULL) NewException((double)sizeof(CDatabaseValue),__FILE__,__LINE__,__PRETTY_FUNCTION__);
val2->m_sName.Format(t2buf);
val2->m_iType = 3;
try { tc = new char[strlen(tbuf)+1]; } catch(...) { tc = NULL; }
if (tc == NULL) NewException((double)(strlen(tbuf)+1)*sizeof(char),__FILE__,__LINE__,__PRETTY_FUNCTION__);
strcpy(tc,tbuf);
RemoveDoubleBackslash(tc);
val2->m_pValue = (void*)tc;
((CxObArray*)val->m_pValue)->Add(val2);
goto _chardone;
}
if ((!tstring) && (*p >= '0') && (*p <= '9') && (!tdouble))
{
#ifdef DEBUG_DATABASE
mprintf("ARRAY INT ANFANG\n");
#endif
tint = true;
value = true;
goto _chardone;
}
if ((!tstring) && (*p == '.'))
{
#ifdef DEBUG_DATABASE
mprintf("ARRAY DOUBLE ANFANG\n");
#endif
tint = false;
tdouble = true;
value = true;
goto _chardone;
}
if (!value)
{
#ifdef DEBUG_DATABASE
mprintf("ARRAY BOOL ANFANG\n");
#endif
value = true;
}
goto _chardone;
} // ARRAY ENDE
if (table)
{
if ((!tstring) && (*p == '$'))
{
if (!value)
{
#ifdef DEBUG_DATABASE
mprintf("TABLE ENDE\n");
#endif
table = false;
#ifdef DEBUG_DATABASE
mprintf("\nHier die Tabelle:\n");
((CDatabaseTable*)val->m_pValue)->DumpTable();
mprintf("**ENDE**\n");
#endif
goto _linedone;
}
}
if ((*p == '\r') || (*p == '\n') || (*p == 0))
{
if (!linevalue)
{
#ifdef DEBUG_DATABASE
mprintf("TABLE EMPTY LINE\n");
#endif
goto _linedone;
} else
{
#ifdef DEBUG_DATABASE
mprintf("TABLE LINE END\n");
#endif
if (!value)
{
tabx = 0;
taby++;
goto _linedone;
}
}
}
if ((!tstring) && ((*p == ',') || (*p == ' ') || (*p == '\t') || (*p == 0) || (*p == '\r') || (*p == '\n') || (*p == '$')))
{
if ((*p == ',') || (*p == ' ') || (*p == '\t'))
{
if (value)
{
#ifdef DEBUG_DATABASE
mprintf("TABLE NEXT ELEMENT\n");
#endif
} else
{
q = p+1;
goto _chardone;
}
}
if (valuegiven)
{
valuegiven = false;
q = p+1;
value = false;
goto _chardone;
}
if (tint)
{
memcpy(tbuf,q,p-q);
tbuf[p-q] = 0;
((CDatabaseTable*)val->m_pValue)->AddInt(tabx,taby,atoi(tbuf));
#ifdef DEBUG_DATABASE
mprintf("TABLE INT \"%s\" = %d\n",tbuf,atoi(tbuf));
#endif
tabx++;
} else if (tdouble)
{
memcpy(tbuf,q,p-q);
tbuf[p-q] = 0;
((CDatabaseTable*)val->m_pValue)->AddDouble(tabx,taby,atof(tbuf));
#ifdef DEBUG_DATABASE
mprintf("TABLE DOUBLE \"%s\" = %f\n",tbuf,atof(tbuf));
#endif
tabx++;
} else
{
memcpy(tbuf,q,p-q);
tbuf[p-q] = 0;
if (mystricmp(tbuf,"true")==0)
{
((CDatabaseTable*)val->m_pValue)->AddBool(tabx,taby,true);
#ifdef DEBUG_DATABASE
mprintf("TABLE BOOL \"%s\" = TRUE\n",tbuf);
#endif
tabx++;
} else if (mystricmp(tbuf,"false")==0)
{
((CDatabaseTable*)val->m_pValue)->AddBool(tabx,taby,false);
#ifdef DEBUG_DATABASE
mprintf("TABLE BOOL \"%s\" = FALSE\n",tbuf);
#endif
tabx++;
} else if (strcmp(tbuf,"-")==0)
{
#ifdef DEBUG_DATABASE
mprintf("TABLE PLACEHOLDER\n");
#endif
tabx++;
} else eprintf("CDatabase::ParseInputFile(char*): Unrecognized table element \"%s\".\n",tbuf);
}
if (*p == '$')
{
#ifdef DEBUG_DATABASE
mprintf("TABLE END\n");
#endif
table = false;
}
tint = false;
tdouble = false;
value = false;
q = p+1;
if (!table)
goto _linedone;
else goto _chardone;
}
if ((!tstring) && (*p == '"'))
{
tstring = true;
linevalue = true;
q = p+1;
#ifdef DEBUG_DATABASE
mprintf("TABLE STRING ANFANG\n");
#endif
goto _chardone;
}
if (tstring && (*p == '"'))
{
tstring = false;
valuegiven = true;
value = true;
memcpy(tbuf,q,p-q);
tbuf[p-q] = 0;
#ifdef DEBUG_DATABASE
mprintf("TABLE STRING ENDE: \"%s\".\n",tbuf);
#endif
try { tc = new char[strlen(tbuf)+1]; } catch(...) { tc = NULL; }
if (tc == NULL) NewException((double)(strlen(tbuf)+1)*sizeof(char),__FILE__,__LINE__,__PRETTY_FUNCTION__);
strcpy(tc,tbuf);
RemoveDoubleBackslash(tc);
((CDatabaseTable*)val->m_pValue)->AddString(tabx,taby,tc);
delete[] tc;
tabx++;
goto _chardone;
}
if ((!tstring) && (*p >= '0') && (*p <= '9') && (!tdouble))
{
#ifdef DEBUG_DATABASE
mprintf("TABLE INT ANFANG\n");
#endif
tint = true;
value = true;
linevalue = true;
goto _chardone;
}
if ((!tstring) && (*p == '.'))
{
#ifdef DEBUG_DATABASE
mprintf("TABLE DOUBLE ANFANG\n");
#endif
tint = false;
tdouble = true;
value = true;
linevalue = true;
goto _chardone;
}
if (!value)
{
#ifdef DEBUG_DATABASE
mprintf("TABLE BOOL ANFANG\n");
#endif
value = true;
linevalue = true;
}
goto _chardone;
} // TABLE ENDE
if ((tstring && (*p != '"')) || (*p == ' ') || (*p == '\t') || (*p == '#') || ((p > buf) && (*p == '/') && (*(p-1) == '/')) || (*p == '\r') || (*p == '\n') || (*p == 0))
{
// mprintf("CHARDONE.\n",*p);
if (endsection)
{
memcpy(tbuf,q,p-q);
tbuf[p-q] = 0;
#ifdef DEBUG_DATABASE
mprintf("ENDSECTION \"%s\"\n",tbuf);
#endif
cnode = cnode->m_pParent;
} else if (section)
{
memcpy(tbuf,q,p-q);
tbuf[p-q] = 0;
#ifdef DEBUG_DATABASE
mprintf("SECTION \"%s\"\n",tbuf);
#endif
if ((tnode=cnode->REC_FindNode(tbuf)) != NULL)
{
#ifdef DEBUG_DATABASE
mprintf("SECTION already exists.\n",tbuf);
#endif
} else
{
try { tnode = new CDatabaseNode(); } catch(...) { tnode = NULL; }
if (tnode == NULL) NewException((double)sizeof(CDatabaseNode),__FILE__,__LINE__,__PRETTY_FUNCTION__);
#ifdef DEBUG_DATABASE
mprintf("SECTION created.\n",tbuf);
#endif
tnode->m_pParent = cnode;
tnode->m_sName.Format(tbuf);
cnode->m_oaChildren.Add(tnode);
}
cnode = tnode;
} else if (name)
{
name = false;
namegiven = true;
memcpy(tbuf,q,p-q);
tbuf[p-q] = 0;
strcpy(t2buf,tbuf);
#ifdef DEBUG_DATABASE
mprintf("NAME \"%s\".\n",tbuf);
#endif
} else if (value)
{
value = false;
valuegiven = true;
memcpy(tbuf,q,p-q);
tbuf[p-q] = 0;
#ifdef DEBUG_DATABASE
mprintf("VALUE: ");
#endif
if (tint)
{
if ((val=cnode->FindValue(t2buf))!=NULL)
{
#ifdef DEBUG_DATABASE
mprintf("VALUE already exists.\n");
#endif
if (val->m_iType != 1)
{
eprintf("CDatabase::ParseInputFile(char*): Redefinition of %s with different type.\n",t2buf);
abort();
}
} else
{
try { val = new CDatabaseValue(); } catch(...) { val = NULL; }
if (val == NULL) NewException((double)sizeof(CDatabaseValue),__FILE__,__LINE__,__PRETTY_FUNCTION__);
#ifdef DEBUG_DATABASE
mprintf("VALUE created.\n");
#endif
val->m_sName.Format(t2buf);
val->m_iType = 1;
cnode->m_oaValues.Add(val);
}
val->m_pValue = (void*)((unsigned long)atoi(tbuf));
#ifdef DEBUG_DATABASE
mprintf("INT\n");
#endif
} else if (tdouble)
{
if ((val=cnode->FindValue(t2buf))!=NULL)
{
#ifdef DEBUG_DATABASE
mprintf("VALUE already existent.\n");
#endif
if (val->m_iType != 2)
{
eprintf("CDatabase::ParseInputFile(char*): Redefinition of %s with different type.\n",t2buf);
abort();
}
} else
{
try { val = new CDatabaseValue(); } catch(...) { val = NULL; }
if (val == NULL) NewException((double)sizeof(CDatabaseValue),__FILE__,__LINE__,__PRETTY_FUNCTION__);
#ifdef DEBUG_DATABASE
mprintf("VALUE created.\n");
#endif
val->m_sName.Format(t2buf);
val->m_iType = 2;
cnode->m_oaValues.Add(val);
}
try { td = new double; } catch(...) { td = NULL; }
if (td == NULL) NewException((double)sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
*td = atof(tbuf);
val->m_pValue = (void*)td;
#ifdef DEBUG_DATABASE
mprintf("DOUBLE\n");
#endif
} else
{
if ((val=cnode->FindValue(t2buf))!=NULL)
{
#ifdef DEBUG_DATABASE
mprintf("VALUE already existent.\n");
#endif
if (val->m_iType != 4)
{
eprintf("CDatabase::ParseInputFile(char*): Redefinition of %s with different type.\n",t2buf);
abort();
}
} else
{
try { val = new CDatabaseValue(); } catch(...) { val = NULL; }
if (val == NULL) NewException((double)sizeof(CDatabaseValue),__FILE__,__LINE__,__PRETTY_FUNCTION__);
#ifdef DEBUG_DATABASE
mprintf("VALUE created.\n");
#endif
val->m_sName.Format(t2buf);
val->m_iType = 4;
cnode->m_oaValues.Add(val);
}
if (mystricmp(tbuf,"true")==0)
val->m_pValue = (void*)1;
else if (mystricmp(tbuf,"false")==0)
val->m_pValue = (void*)0;
else
{
eprintf("CDatabase::ParseInputFile(char*): Unrecognized bool value \"%s\".\n",buf);
goto _chardone;
}
#ifdef DEBUG_DATABASE
mprintf("BOOL\n");
#endif
}
#ifdef DEBUG_DATABASE
mprintf(" \"%s\".\n",tbuf);
#endif
}
goto _chardone;
}
if (tstring && (*p == '"'))
{
tstring = false;
valuegiven = true;
memcpy(tbuf,q,p-q);
tbuf[p-q] = 0;
#ifdef DEBUG_DATABASE
mprintf("VALUE: STRING \"%s\".\n",tbuf);
#endif
if ((val=cnode->FindValue(t2buf))!=NULL)
{
#ifdef DEBUG_DATABASE
mprintf("VALUE already existent.\n");
#endif
if (val->m_iType != 3)
{
eprintf("CDatabase::ParseInputFile(char*): Redefinition of %s with different type.\n",t2buf);
abort();
}
} else
{
try { val = new CDatabaseValue(); } catch(...) { val = NULL; }
if (val == NULL) NewException((double)sizeof(CDatabaseValue),__FILE__,__LINE__,__PRETTY_FUNCTION__);
#ifdef DEBUG_DATABASE
mprintf("VALUE created.\n");
#endif
val->m_sName.Format(t2buf);
val->m_iType = 3;
cnode->m_oaValues.Add(val);
}
try { tc = new char[strlen(tbuf)+1]; } catch(...) { tc = NULL; }
if (tc == NULL) NewException((double)(strlen(tbuf)+1)*sizeof(char),__FILE__,__LINE__,__PRETTY_FUNCTION__);
strcpy(tc,tbuf);
RemoveDoubleBackslash(tc);
val->m_pValue = (void*)tc;
goto _chardone;
}
if (namegiven && (!tstring) && (*p == '"'))
{
tstring = true;
q = p+1;
// mprintf("STRING\n");
goto _chardone;
}
if (namegiven && (!tstring) && (*p == '{'))
{
array = true;
q = p+1;
#ifdef DEBUG_DATABASE
mprintf("ARRAY START\n");
#endif
try { val = new CDatabaseValue(); } catch(...) { val = NULL; }
if (val == NULL) NewException((double)sizeof(CDatabaseValue),__FILE__,__LINE__,__PRETTY_FUNCTION__);
val->m_sName.Format(t2buf);
val->m_iType = 5;
try { val->m_pValue = new CxObArray("CDatabase::ParseInputFile():val->m_pValue"); } catch(...) { val->m_pValue = NULL; }
if (val->m_pValue == NULL) NewException((double)sizeof(CxObArray),__FILE__,__LINE__,__PRETTY_FUNCTION__);
cnode->m_oaValues.Add(val);
goto _chardone;
}
if (namegiven && (!tstring) && (*p == '$'))
{
table = true;
tabx = 0;
taby = 0;
q = p+1;
#ifdef DEBUG_DATABASE
mprintf("TABLE START\n");
#endif
try { val = new CDatabaseValue(); } catch(...) { val = NULL; }
if (val == NULL) NewException((double)sizeof(CDatabaseValue),__FILE__,__LINE__,__PRETTY_FUNCTION__);
val->m_sName.Format(t2buf);
try { val->m_pValue = (void*) new CDatabaseTable(); } catch(...) { val->m_pValue = NULL; }
if (val->m_pValue == NULL) NewException((double)sizeof(CDatabaseTable),__FILE__,__LINE__,__PRETTY_FUNCTION__);
val->m_iType = 6;
cnode->m_oaValues.Add(val);
goto _chardone;
}
if (*p == '&')
{
#ifdef DEBUG_DATABASE
mprintf("SECTION.\n");
#endif
section = true;
q = p+1;
goto _chardone;
}
if ((*p == '/') && section)
{
#ifdef DEBUG_DATABASE
mprintf("ENDSECTION.\n");
#endif
endsection = true;
q++;
goto _chardone;
}
if (*p == '=')
{
if (name)
{
name = false;
namegiven = true;
memcpy(tbuf,q,p-q);
tbuf[p-q] = 0;
strcpy(t2buf,tbuf);
#ifdef DEBUG_DATABASE
mprintf("NAME \"%s\".\n",tbuf);
#endif
}
if (!namegiven)
{
eprintf("CDatabase::ParseInputFile(char*): Error: \"=\" without variable name.\n (\"%s\")\n",buf);
goto _linedone;
}
eq = true;
goto _chardone;
}
if ((isalpha(*p) || (*p == '_')) && (!name) && (!namegiven) && (!section))
{
// mprintf("NAME\n");
name = true;
q = p;
goto _chardone;
}
if (namegiven && eq && (!value))
{
// mprintf("VALUE\n");
value = true;
q = p;
}
if (namegiven && (!eq) && (!value) && (!name))
{
#ifdef DEBUG_DATABASE
mprintf("(1)STATEMENT \"%s\"\n",t2buf);
#endif
try { val = new CDatabaseValue(); } catch(...) { val = NULL; }
if (val == NULL) NewException((double)sizeof(CDatabaseValue),__FILE__,__LINE__,__PRETTY_FUNCTION__);
val->m_sName.Format(t2buf);
val->m_pValue = (void*)1;
val->m_iType = 4;
cnode->m_oaValues.Add(val);
q = p;
name = true;
}
if (value && (*p >= '0') && (*p <= '9') && (!tdouble))
{
// mprintf("INT. double=%d\n",tdouble);
tint = true;
goto _chardone;
}
if (value && (*p == '.'))
{
// mprintf("DOUBLE\n");
tint = false;
tdouble = true;
goto _chardone;
}
_chardone:
if ((*p == '#') || ((p > buf) && (*p == '/') && (*(p-1) == '/')) || (*p == '\r') || (*p == '\n') || (*p == 0))
{
// mprintf("LINEDONE.\n",*p);
if (namegiven && (!valuegiven))
{
#ifdef DEBUG_DATABASE
mprintf("(2)STATEMENT \"%s\"\n",t2buf);
#endif
try { val = new CDatabaseValue(); } catch(...) { val = NULL; }
if (val == NULL) NewException((double)sizeof(CDatabaseValue),__FILE__,__LINE__,__PRETTY_FUNCTION__);
val->m_sName.Format(t2buf);
val->m_pValue = (void*)1;
val->m_iType = 4;
cnode->m_oaValues.Add(val);
}
goto _linedone;
}
p++;
}
_linedone:;
}
fclose(a);
BTOUT;
}
bool CDatabase::ExistNode(CxString s)
{
BTIN;
if (s[0] != '/')
{
eprintf("CDatabase::ExistNode(CxString): Wrong Format.\n");
BTOUT;
return 0;
}
CDatabaseNode *n;
n = m_pRoot->REC_FindNode(s.Mid(1));
if (n == NULL)
{
BTOUT;
return false;
}
BTOUT;
return true;
}
travis-src-151108/src/database.h 777 0 0 10720 12617464571 11507 0 /*****************************************************************************
TRAVIS - Trajectory Analyzer and Visualizer
http://www.travis-analyzer.de/
Copyright (c) 2009-2015 Martin Brehm
2012-2015 Martin Thomas
This file written by Martin Brehm.
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see .
*****************************************************************************/
#ifndef DATABASE_H
#define DATABASE_H
#include "tools.h"
#include "xobject.h"
#include "xstring.h"
#include "xobarray.h"
#include "backtrace.h"
class CDatabaseTable : public CxObject
{
public:
CDatabaseTable();
~CDatabaseTable();
void DumpTable();
void DumpTreeTable(int depth, unsigned long bitmask, bool last);
void DumpOutputFile(FILE *a, int depth);
void AddInt(int x, int y, signed long val);
void AddDouble(int x, int y, double val);
void AddString(int x, int y, CxString val);
void AddBool(int x, int y, bool val);
//private:
unsigned char m_iWidth;
unsigned short m_iHeight;
CxObArray m_pValues;
};
class CDatabaseValue : public CxObject
{
public:
CDatabaseValue();
~CDatabaseValue();
void DumpValue();
void DumpType();
void DumpOutputFile(FILE *a);
//private:
CxString m_sName;
void *m_pValue;
unsigned char m_iType; /* 0 - nichts, 1 - int, 2 - double, 3 - string, 4 - bool, 5 - array, 6 - table */
};
class CDatabaseNode : public CxObject
{
public:
CDatabaseNode();
~CDatabaseNode();
CDatabaseNode(const char *s);
CDatabaseNode* REC_FindNode(CxString s);
CDatabaseNode* REC_FindAddNode(CxString s);
CDatabaseValue* FindValue(CxString s);
void REC_DumpTree(int depth, unsigned long bitmask, bool last);
void REC_WriteOutputFile(FILE *a, int depth);
CxString m_sName;
//private:
CxObArray m_oaChildren;
CxObArray m_oaValues;
CDatabaseNode *m_pParent;
};
class CDatabase : public CxObject
{
public:
CDatabase();
~CDatabase();
void AddNode(CxString s);
void DumpTree();
bool WriteOutputFile(CxString s);
int GetElementType(CxString s);
unsigned long GetInt(CxString s);
double GetFloat(CxString s);
const char* GetString(CxString s);
bool GetBool(CxString s);
/*******************************************/
void AddArray(CxString s);
void AddArrayInt(CxString s, int i);
void AddArrayFloat(CxString s, double d);
void AddArrayString(CxString s, CxString st);
void AddArrayBool(CxString s, bool b);
int GetArraySize(CxString s);
int GetArrayElementType(CxString s, int i);
int GetArrayInt(CxString s, int i);
double GetArrayFloat(CxString s, int i);
const char* GetArrayString(CxString s, int i);
bool GetArrayBool(CxString s, int i);
void SetArrayInt(CxString s, int p, int i);
void SetArrayFloat(CxString s, int p, double d);
void SetArrayString(CxString s, int p, CxString st);
void SetArrayBool(CxString s, int p, bool b);
/********* Noch zu implementieren *************/
bool ExistNode(CxString s);
int GetTableWidth(CxString s);
int GetTableHeight(CxString s);
int GetTableElementType(CxString s, int x, int y);
unsigned long GetTableInt(CxString s, int x, int y);
double GetTableFloat(CxString s, int x, int y);
const char* GetTableString(CxString s, int x, int y);
bool GetTableBool(CxString s, int x, int y);
void SetTableInt(CxString s, int x, int y, int i);
void SetTableFloat(CxString s, int x, int y, double d);
void SetTableString(CxString s, int x, int y, CxString st);
void SetTableBool(CxString s, int x, int y, bool b);
void AddTable(CxString s);
/************************************************/
void AddInt(CxString s, int i);
void AddFloat(CxString s, double d);
void AddString(CxString s, CxString s2);
void AddBool(CxString s, bool val);
void SetInt(CxString s, int i);
void SetFloat(CxString s, double d);
void SetString(CxString s, CxString s2);
void SetBool(CxString s, bool val);
void ParseInputFile(const char *s);
private:
CDatabaseNode *m_pRoot;
};
#endif
travis-src-151108/src/df.cpp 777 0 0 127765 12617464472 10731 0 /*****************************************************************************
TRAVIS - Trajectory Analyzer and Visualizer
http://www.travis-analyzer.de/
Copyright (c) 2009-2015 Martin Brehm
2012-2015 Martin Thomas
This file written by Martin Brehm.
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see .
*****************************************************************************/
#include "df.h"
#include "travis.h"
CDF::CDF()
{
m_pHistogram = NULL;
m_fBinEntries = 0;
m_fSkipEntries = 0;
m_fSum = 0;
m_fSqSum = 0;
m_fMean = 0;
m_fSD = 0;
m_fMinInput = 1e50;
m_fMaxInput = -1e50;
m_iMultiCount = 0;
m_iHistogramRes = 0;
m_pIntegral = NULL;
m_pBin = 0;
m_pIntegral = 0;
m_iResolution = 0;
m_bLeft = false;
m_pAdditionalSets = NULL;
m_pAdditionalSetLabels = NULL;
m_iAdditionalSets = 0;
m_sLabelX = NULL;
m_sLabelY = NULL;
m_sLabelMulti = NULL;
m_oaTimeDiffBuf.SetName("CDF::m_oaTimeDiffBuf");
}
CDF::~CDF()
{
}
void CDF::ZeroBin()
{
int z;
for (z=0;z m_fMaxInput)
m_fMaxInput = d;
if ((i < 0) || (i >= m_iResolution))
{
m_fSkipEntries++;
BXOUT;
return;
}
m_fBinEntries++;
m_pBin[i]++;
BXOUT;
}
void CDF::AddToBin(double d)
{
BXIN;
double p;
int ip;
m_fSum += d;
m_fSqSum += d*d;
if (d < m_fMinInput)
m_fMinInput = d;
if (d > m_fMaxInput)
m_fMaxInput = d;
if ((d < m_fMinVal) || (d > m_fMaxVal))
{
m_fSkipEntries++;
BXOUT;
return;
}
m_fBinEntries++;
p = (d-m_fMinVal)*m_fFac - 0.5;
ip = (int)floor(p);
if (ip < 0)
{
ip = 0;
p = 0;
} else if (ip > m_iResolution-2)
{
ip = m_iResolution-2;
p = 1.0;
} else
p -= ip;
m_pBin[ip ] += (1.0-p);
m_pBin[ip + 1] += p ;
/* if (ip < 0)
{
m_pBin[0]++;
} else if (ip > m_iResolution-2)
{
m_pBin[m_iResolution-1]++;
} else
{
p -= ip;
m_pBin[ip] += (1-p);
m_pBin[ip+1] += p;
}*/
/* ip = floor((d-m_fMinVal)*m_fFac);
if (ip >= m_iResolution)
ip = m_iResolution -1;
m_pBin[ip]++;*/
BXOUT;
}
void CDF::AddToBin(double d, double v)
{
BXIN;
double p;
int ip;
m_fSum += d;
m_fSqSum += d*d;
if (d < m_fMinInput)
m_fMinInput = d;
if (d > m_fMaxInput)
m_fMaxInput = d;
if ((d < m_fMinVal) || (d > m_fMaxVal))
{
m_fSkipEntries++;
BXOUT;
return;
}
m_fBinEntries++;
p = (d-m_fMinVal)*m_fFac - 0.5;
ip = (int)floor(p);
if (ip < 0)
{
ip = 0;
p = 0;
} else if (ip > m_iResolution-2)
{
ip = m_iResolution-2;
p = 1.0;
} else
p -= ip;
m_pBin[ip ] += (1.0-p) * v;
m_pBin[ip + 1] += p * v;
BXOUT;
}
void CDF::AddToBin_Multi(int i, double d)
{
BXIN;
double p;
int ip;
if (i >= m_iMultiCount)
{
eprintf("CDF::AddToBin_Multi(): %d >= %d.\n",i,m_iMultiCount);
abort();
}
m_fSum += d;
m_fSqSum += d*d;
if (d < m_fMinInput)
m_fMinInput = d;
if (d > m_fMaxInput)
m_fMaxInput = d;
if ((d < m_fMinVal) || (d > m_fMaxVal))
{
m_fSkipEntries++;
BXOUT;
return;
}
m_fBinEntries++;
p = (d-m_fMinVal)*m_fFac - 0.5;
ip = (int)floor(p);
if (ip < 0)
{
ip = 0;
p = 0;
} else if (ip > m_iResolution-2)
{
ip = m_iResolution-2;
p = 1.0;
} else
p -= ip;
m_pBin[ip ] += (1.0-p);
m_pBin[ip + 1] += p ;
m_pMultiBin[i][ip ] += (1.0-p);
m_pMultiBin[i][ip + 1] += p ;
BXOUT;
}
void CDF::AddToBin_Multi_Int(int i, int n, double f)
{
BXIN;
double d;
if (i >= m_iMultiCount)
{
eprintf("CDF::AddToBin_Multi(): %d >= %d.\n",i,m_iMultiCount);
abort();
}
d = ((double)n)/m_iResolution*(m_fMaxVal-m_fMinVal)-m_fMinVal;
m_fSum += d;
m_fSqSum += d*d;
if (d < m_fMinInput)
m_fMinInput = d;
if (d > m_fMaxInput)
m_fMaxInput = d;
m_fBinEntries++;
m_pBin[n] += f;
m_pMultiBin[i][n] += f;
BXOUT;
}
void CDF::SetAdditionalDatasetLabel(int z, const char *s)
{
if (m_pAdditionalSetLabels[z] != NULL)
delete[] m_pAdditionalSetLabels[z];
try { m_pAdditionalSetLabels[z] = new char[strlen(s)+1]; } catch(...) { m_pAdditionalSetLabels[z] = NULL; }
if (m_pAdditionalSetLabels[z] == NULL) NewException((double)(strlen(s)+1)*sizeof(char),__FILE__,__LINE__,__PRETTY_FUNCTION__);
strcpy(m_pAdditionalSetLabels[z],s);
}
void CDF::SetLabelX(const char *s)
{
if (m_sLabelX != NULL)
delete[] m_sLabelX;
try { m_sLabelX = new char[strlen(s)+1]; } catch(...) { m_sLabelX = NULL; }
if (m_sLabelX == NULL) NewException((double)(strlen(s)+1)*sizeof(char),__FILE__,__LINE__,__PRETTY_FUNCTION__);
strcpy(m_sLabelX,s);
}
void CDF::SetLabelY(const char *s)
{
if (m_sLabelY != NULL)
delete[] m_sLabelY;
try { m_sLabelY = new char[strlen(s)+1]; } catch(...) { m_sLabelY = NULL; }
if (m_sLabelY == NULL) NewException((double)(strlen(s)+1)*sizeof(char),__FILE__,__LINE__,__PRETTY_FUNCTION__);
strcpy(m_sLabelY,s);
}
void CDF::AddToBin_Int(int i, double j)
{
double d;
BXIN;
d = ((double)i)/m_iResolution*(m_fMaxVal-m_fMinVal)-m_fMinVal;
m_fSum += d;
m_fSqSum += d*d;
if (d < m_fMinInput)
m_fMinInput = d;
if (d > m_fMaxInput)
m_fMaxInput = d;
if ((i < 0) || (i >= m_iResolution))
{
m_fSkipEntries++;
// mprintf("CDF: %.3f out of Range (%.3f-%.3f).\n",d,m_fMinVal,m_fMaxVal);
BXOUT;
return;
}
m_fBinEntries++;
m_pBin[i]+=j;
BXOUT;
}
void CDF::AddToBin_Count(int i, int count)
{
double d;
BXIN;
d = ((double)i)/m_iResolution*(m_fMaxVal-m_fMinVal)-m_fMinVal;
m_fSum += d*count;
m_fSqSum += d*d*count;
if (d < m_fMinInput)
m_fMinInput = d;
if (d > m_fMaxInput)
m_fMaxInput = d;
if ((i < 0) || (i >= m_iResolution))
{
m_fSkipEntries+=count;
// mprintf("CDF: %.3f out of Range (%.3f-%.3f).\n",d,m_fMinVal,m_fMaxVal);
BXOUT;
return;
}
m_fBinEntries+=count;
m_pBin[i]+=count;
BXOUT;
}
void CDF::AngleCorrect()
{
BTIN;
int z;
for (z=0;z tma)
tma = m_pBin[z];
}
if (tma-tmi < 1E-20f)
tma += 0.00001f;
d = ma - mi;
td = tma - tmi;
for (z=0;z= 1.0f)
return m_fMaxVal;
s = 0;
for (z=0;z= l)
return m_fMinVal+z*(m_fMaxVal-m_fMinVal)/(double)m_iResolution;
}
BTOUT;
return m_fMaxVal;
}
void CDF::Create()
{
BTIN;
int z;
// m_bRDF = rdf;
try { m_pBin = new double[m_iResolution]; } catch(...) { m_pBin = NULL; }
if (m_pBin == NULL) NewException((double)m_iResolution*sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
for (z=0;zCurrentGraph()->m_bLegend = true;
g->AddDataset();
CalcMinMax();
if (m_sLabelX != NULL)
g->SetLabelX(m_sLabelX);
if (m_sLabelY != NULL)
g->SetLabelY(m_sLabelY);
g->SetTitle(title);
g->SetRangeX(m_fMinVal,m_fMaxVal);
g->SetRangeY((m_fMinEntry<0.0)?m_fMinEntry:0.0,m_fMaxEntry+(m_fMaxEntry-((m_fMinEntry<0.0)?m_fMinEntry:0.0))*0.1);
g->MakeTicks();
g->CurrentGraph()->CurrentDataset()->m_faValues.SetMaxSize(m_iResolution*2);
g->SetDatasetName("Total");
if (rdf)
g->AddLine(m_fMinVal,1.0,m_fMaxVal,1.0,1,1,0,0,0);
if (m_iResolution > 2000)
{
mprintf(" Preparing set 1: [");
tfs = m_iResolution / 50.0;
}
for (z=0;zAddXYTupel(0,x,m_pBin[z]);
if (m_iResolution > 2000)
if (fmod(z,tfs) < 1)
mprintf(WHITE,"#");
}
if (m_iResolution > 2000)
mprintf("]\n");
for (z0=0;z0 2000)
mprintf(" Preparing set %2d: [",z0+2);
g->AddDataset();
g->CurrentGraph()->CurrentDataset()->m_faValues.SetMaxSize(m_iResolution*2);
if (m_sLabelMulti != NULL)
if (m_sLabelMulti[z0] != NULL)
g->SetDatasetName(m_sLabelMulti[z0]);
for (z=0;zAddXYTupel(z0+1,x,m_pMultiBin[z0][z]);
if (m_iResolution > 2000)
if (fmod(z,tfs) < 1)
mprintf(WHITE,"#");
}
if (m_iResolution > 2000)
mprintf("]\n");
}
g->WriteAgr(buf,false);
delete g;
}
void CDF::WriteMultiAgr_Cumulative(const char *prefix, const char *name, const char *suffix, const char *title, bool rdf)
{
CGrace *g;
int z0, z;
// char buf[32768];
CxString buf;
double x, tfs;
double *td;
// strcpy(buf,prefix);
// strcat(buf,name);
// strcat(buf,suffix);
buf.strcpy(prefix);
buf.strcat(name);
buf.strcat(suffix);
try { g = new CGrace(); } catch(...) { g = NULL; }
if (g == NULL) NewException((double)sizeof(CGrace),__FILE__,__LINE__,__PRETTY_FUNCTION__);
g->CurrentGraph()->m_bLegend = true;
g->CurrentGraph()->m_bInvert = true;
// g->AddDataset();
CalcMinMax();
if (m_sLabelX != NULL)
g->SetLabelX(m_sLabelX);
if (m_sLabelY != NULL)
g->SetLabelY(m_sLabelY);
g->SetTitle(title);
g->SetRangeX(m_fMinVal,m_fMaxVal);
g->SetRangeY((m_fMinEntry<0.0)?m_fMinEntry:0.0,m_fMaxEntry+(m_fMaxEntry-((m_fMinEntry<0.0)?m_fMinEntry:0.0))*0.1);
g->MakeTicks();
if (rdf)
g->AddLine(m_fMinVal,1.0,m_fMaxVal,1.0,1,1,0,0,0);
/* g->CurrentGraph()->CurrentDataset()->m_faValues.SetMaxSize(m_iResolution*2);
g->SetDatasetName("Total");
mprintf(" Preparing set 1: [");
for (z=0;zAddXYTupel(0,x,m_pBin[z]);
if (fmod(z,tfs) < 1)
mprintf(WHITE,"#");
}
mprintf("]\n");*/
tfs = m_iResolution / 50.0;
try { td = new double[m_iResolution]; } catch(...) { td = NULL; }
if (td == NULL) NewException((double)m_iResolution*sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
for (z=0;zAddDataset();
g->CurrentGraph()->CurrentDataset()->m_bFill = true;
// g->CurrentGraph()->CurrentDataset()->m_fLineWidth = 0;
g->CurrentGraph()->CurrentDataset()->m_faValues.SetMaxSize(m_iResolution*2);
}
for (z0=0;z0 2000)
mprintf(" Preparing set %2d: [",z0+1);
if (m_sLabelMulti != NULL)
if (m_sLabelMulti[z0] != NULL)
g->SetDatasetName(m_iMultiCount-z0-1,m_sLabelMulti[z0]);
for (z=0;zAddXYTupel(m_iMultiCount-z0-1,x,td[z]);
if (m_iResolution > 2000)
if (fmod(z,tfs) < 1)
mprintf(WHITE,"#");
}
if (m_iResolution > 2000)
mprintf("]\n");
}
g->WriteAgr(buf,false);
delete g;
delete[] td;
}
void CDF::Write_Int(const char *prefix, const char *name, const char *suffix)
{
BTIN;
FILE *a;
int z;
// char buf[32768];
CxString buf;
double d;
// strcpy(buf,prefix);
// strcat(buf,name);
// strcat(buf,suffix);
buf.strcpy(prefix);
buf.strcat(name);
buf.strcat(suffix);
a = OpenFileWrite(buf,true);
if (m_sLabelX != NULL)
mfprintf(a,"# %s; ",m_sLabelX);
else mfprintf(a,"# (no label); ");
if (m_sLabelY != NULL)
mfprintf(a,"%s",m_sLabelY);
else mfprintf(a,"(no label)");
mfprintf(a,"; Cumulative Sum\n");
d = 0;
for (z=0;zAddDataset();
CalcMinMax();
if (m_sLabelX != NULL)
g->SetLabelX(m_sLabelX);
if (m_sLabelY != NULL)
g->SetLabelY(m_sLabelY);
g->SetTitle(title);
g->SetRangeX(m_fMinVal,m_fMaxVal);
g->SetRangeY((m_fMinEntry<0.0)?m_fMinEntry:0.0,m_fMaxEntry+(m_fMaxEntry-((m_fMinEntry<0.0)?m_fMinEntry:0.0))*0.1);
g->MakeTicks();
g->CurrentGraph()->CurrentDataset()->m_faValues.SetMaxSize(m_iResolution*2);
if (rdf)
g->AddLine(m_fMinVal,1.0,m_fMaxVal,1.0,1,1,0,0,0);
if (m_iResolution > 2000)
{
mprintf(" Preparing set 1: [");
tfs = m_iResolution / 50.0;
}
for (z=0;zAddXYTupel(0,x,m_pBin[z]);
if (m_iResolution > 2000)
if (fmod(z,tfs) < 1)
mprintf(WHITE,"#");
}
if (m_iResolution > 2000)
mprintf("]\n");
zi = 0;
for (z0=0;z0 2000)
mprintf(" Preparing set %2d: [",zi+2);
g->AddDataset();
g->CurrentGraph()->CurrentDataset()->m_faValues.SetMaxSize(m_iResolution*2);
if (m_pAdditionalSetLabels[z0] != NULL)
g->SetDatasetName(m_pAdditionalSetLabels[z0]);
for (z=0;zAddXYTupel(zi+1,x,m_pAdditionalSets[z0][z]);
if (m_iResolution > 2000)
if (fmod(z,tfs) < 1)
mprintf(WHITE,"#");
}
if (m_iResolution > 2000)
mprintf("]\n");
zi++;
}
g->WriteAgr(buf,false);
delete g;
}
void CDF::WriteHenry(const char *prefix, const char *name, const char *suffix)
{
BTIN;
FILE *a;
int z;
// char buf[32768];
CxString buf;
double d;
// strcpy(buf,prefix);
// strcat(buf,name);
// strcat(buf,suffix);
buf.strcpy(prefix);
buf.strcat(name);
buf.strcat(suffix);
a = OpenFileWrite(buf,true);
d = 0;
for (z=0;zm_pParent = NULL;
m_pBinTree->m_pValue = NULL;
REC_FillBinTree(0,0,m_pBinTree);
REC_FuseTree(m_pBinTree);
}
unsigned long CDF::REC_FillBinTree(int pos, int depth, CBinTree *p)
{
CBinTree *t;
double *d;
if (depth < 16)
{
try { t = new CBinTree(); } catch(...) { t = NULL; }
if (t == NULL) NewException((double)sizeof(CBinTree),__FILE__,__LINE__,__PRETTY_FUNCTION__);
t->m_pValue = NULL;
t->m_pParent = p;
p->m_pChildren[0] = t;
pos = REC_FillBinTree(pos,depth+1,t);
try { t = new CBinTree(); } catch(...) { t = NULL; }
if (t == NULL) NewException((double)sizeof(CBinTree),__FILE__,__LINE__,__PRETTY_FUNCTION__);
t->m_pValue = NULL;
t->m_pParent = p;
p->m_pChildren[1] = t;
pos = REC_FillBinTree(pos,depth+1,t);
return pos;
} else
{
try { d = new double; } catch(...) { d = NULL; }
if (d == NULL) NewException((double)sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
*d = m_pBin[pos];
p->m_pValue = (void*)d;
// mprintf("FillTree: Pos=%d\n",pos);
return pos+1;
}
}
void CDF::REC_FuseTree(CBinTree *p)
{
double *d, *d1, *d2;
if (p->m_pChildren[0]->m_pValue == NULL)
REC_FuseTree(p->m_pChildren[0]);
if (p->m_pChildren[1]->m_pValue == NULL)
REC_FuseTree(p->m_pChildren[1]);
d1 = (double*)p->m_pChildren[0]->m_pValue;
d2 = (double*)p->m_pChildren[1]->m_pValue;
try { d = new double; } catch(...) { d = NULL; }
if (d == NULL) NewException((double)sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
*d = *d1 + *d2;
p->m_pValue = (void*)d;
}
void CDF::REC_SaveTree(FILE *a, double xmin, double xmax, int depth, int mindepth, int maxdepth, double thres, CBinTree *p, bool rdf)
{
// int z;
double /*thr,*/ d1, d2, v;
if (depth == maxdepth)
{
v = *(double*)p->m_pValue;
mfprintf(a,"%9.4f; %f\n",(xmax+xmin)/2.0,v);
return;
}
d1 = *((double*)p->m_pChildren[0]->m_pValue);
d2 = *((double*)p->m_pChildren[1]->m_pValue);
if ((sqrt(pow(thres,2)-pow(d1-d2,2)) < (xmax-xmin)) && (depth >= mindepth))
{
v = *(double*)p->m_pValue;
mfprintf(a,"%9.4f; %f\n",(xmax+xmin)/2.0,v);
} else
{
REC_SaveTree(a,xmin,xmin+(xmax-xmin)/2.0,depth+1,mindepth,maxdepth,thres,p->m_pChildren[0],rdf);
REC_SaveTree(a,xmin+(xmax-xmin)/2.0,xmax,depth+1,mindepth,maxdepth,thres,p->m_pChildren[1],rdf);
}
}
void CDF::WriteAdapted(const char *prefix, const char *name, const char *suffix, int mindepth, int maxdepth, double thres, bool rdf)
{
BTIN;
FILE *a;
// char buf[32768];
CxString buf;
// strcpy(buf,prefix);
// strcat(buf,name);
// strcat(buf,suffix);
buf.strcpy(prefix);
buf.strcat(name);
buf.strcat(suffix);
a = OpenFileWrite(buf,true);
REC_SaveTree(a,m_fMinVal,m_fMaxVal,0,mindepth,maxdepth,thres,m_pBinTree,rdf);
fclose(a);
BTOUT;
}
void CDF::BinTree_RadialDist()
{
REC_BinTreeRadialDist(m_fMinVal,m_fMaxVal,0,m_pBinTree);
}
void CDF::REC_BinTreeRadialDist(double xmin, double xmax, int depth, CBinTree *p)
{
*(double*)p->m_pValue /= pow(xmax,3)-pow(xmin,3);
if (depth == 16)
return;
REC_BinTreeRadialDist(xmin,xmin+(xmax-xmin)/2.0,depth+1,p->m_pChildren[0]);
REC_BinTreeRadialDist(xmin+(xmax-xmin)/2.0,xmax,depth+1,p->m_pChildren[1]);
}
void CDF::BinTree_MultiplyBin(double f)
{
REC_BinTreeMultiplyBin(m_fMinVal,m_fMaxVal,0,m_pBinTree,f);
}
void CDF::REC_BinTreeMultiplyBin(double xmin, double xmax, int depth, CBinTree *p, double fac)
{
*(double*)p->m_pValue *= fac;
if (depth == 16)
return;
REC_BinTreeMultiplyBin(xmin,xmin+(xmax-xmin)/2.0,depth+1,p->m_pChildren[0],fac);
REC_BinTreeMultiplyBin(xmin+(xmax-xmin)/2.0,xmax,depth+1,p->m_pChildren[1],fac);
}
void CDF::CreateCombinedPlot(bool rdf)
{
double x, x2, imax, tmx, px;
int z/*, tpx*/, mi, ma;
// char buf[64];
CxString buf;
m_pCombinedPlot->FindMinMaxVal();
x = m_pCombinedPlot->CurrentGraph()->m_fMaxValX;
x2 = 0.25*x;
m_pCombinedPlot->SetRangeX(0,x+x2+0.025*x);
m_pCombinedPlot->SetRangeY(m_fMinVal,m_fMaxVal);
CreateTicks(m_fMinVal,m_fMaxVal,ma,mi);
m_pCombinedPlot->CurrentGraph()->m_fTickMajorY = (m_fMaxVal-m_fMinVal)/(ma-1);
m_pCombinedPlot->CurrentGraph()->m_iTickMinorY = mi;
m_pCombinedPlot->CurrentGraph()->m_iTickPrecY = (int)max(0,1-int(ceil(log10(m_pCombinedPlot->CurrentGraph()->m_fTickMajorY))));
m_pCombinedPlot->AddDataset();
m_pCombinedPlot->CurrentGraph()->CurrentDataset()->m_iLineColorIndex = 1;
// mprintf("A\n");
imax = 0;
for (z=0;z imax)
imax = m_pBin[z];
// Die Trennlinie zwischen TD und Histogramm
m_pCombinedPlot->AddLine(x,m_fMinVal,x,m_fMaxVal,2,1);
// Die Nulllinie
// m_pCombinedPlot->AddLine(x+x2+0.025*x,m_fMinVal,x+x2+0.025*x,m_fMaxVal,2,1);
// Die "Eins"-Linie
if (rdf)
m_pCombinedPlot->AddLine(x+x2+0.025*x-(1.0/imax*x2),m_fMinVal,x+x2+0.025*x-(1.0/imax*x2),m_fMaxVal,1,1);
m_pCombinedPlot->CurrentGraph()->m_bTicksBothSidesY = true;
m_pCombinedPlot->CurrentGraph()->m_bTickLabelsBothSidesY = true;
x += 0.025*x;
m_pCombinedPlot->CurrentGraph()->CurrentDataset()->m_faValues.SetMaxSize(m_iResolution*2);
for (z=0;zAddXYTupel(m_pCombinedPlot->CurrentGraph()->m_oaDatasets.GetSize()-1,x+x2-(m_pBin[z]/imax*x2),m_fMinVal+(z+0.5)*(m_fMaxVal-m_fMinVal)/m_iResolution);
tmx = majorticks(0,(float)x);
// tpx = (int)max(0,1-int(ceil(log10(tmx))));
// mprintf("B\n");
// mprintf("x=%f, tmx=%f, tpx=%f.\n",x,tmx,tpx);
px = 0;
z = 0;
do {
if ((z%2)==0)
{
// sprintf(buf,"%.1f ps",px);
buf.sprintf("%.1f ps",px);
m_pCombinedPlot->AddCustomLabelX(true,px,buf);
} else
m_pCombinedPlot->AddCustomLabelX(false,px,"");
z++;
px += tmx/2.0;
} while (px+tmx/2.0 < x);
// mprintf("C\n");
m_pCombinedPlot->AddCustomLabelX(true,x+x2,"0");
if (rdf)
m_pCombinedPlot->AddCustomLabelX(true,x+x2-(1.0/imax*x2),"1");
/* sprintf(buf,"%.1f",imax);
m_pCombinedPlot->AddCustomLabelX(true,x,buf);*/
for (z=2;zAddCustomLabelX(false,x+x2-((double)z/imax*x2),"");
// sprintf(buf,"%.0f",floor(imax));
buf.sprintf("%.0f",floor(imax));
m_pCombinedPlot->AddCustomLabelX(true,x+x2-(floor(imax)/imax*x2),buf);
}
void CDF::ScaleXRange(double fac)
{
m_fMinVal *= fac;
m_fMaxVal *= fac;
}
void CDF::CalcMinMax()
{
int z, z2;
m_fMinEntry = 9E99;
m_fMaxEntry = -9E99;
for (z=0;z m_fMaxEntry)
m_fMaxEntry = m_pBin[z];
if (m_pBin[z] < m_fMinEntry)
m_fMinEntry = m_pBin[z];
}
if (m_iMultiCount != 0)
{
for (z2=0;z2 m_fMaxEntry)
m_fMaxEntry = m_pMultiBin[z2][z];
if (m_pMultiBin[z2][z] < m_fMinEntry)
m_fMinEntry = m_pMultiBin[z2][z];
}
}
}
}
void CDF::CalcHistogram()
{
int z, z2, t;
CalcMinMax();
try { m_pHistogram = new double[m_iHistogramRes]; } catch(...) { m_pHistogram = NULL; }
if (m_pHistogram == NULL) NewException((double)m_iHistogramRes*sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
for (z=0;zm_bCombinedPlot;
m_bSaveDist = p->m_bSaveDist;
m_fBinEntries = p->m_fBinEntries;
m_fFac = p->m_fFac;
m_fMaxEntry = p->m_fMaxEntry;
m_fMaxP = p->m_fMaxP;
m_fMaxVal = p->m_fMaxVal;
m_fMinEntry = p->m_fMinEntry;
m_fMinVal = p->m_fMinVal;
m_fSkipEntries = p->m_fSkipEntries;
m_iHistogramRes = p->m_iHistogramRes;
m_iResolution = p->m_iResolution;
m_fSum = p->m_fSum;
m_fSqSum = p->m_fSqSum;
m_fMean = p->m_fMean;
m_fSD = p->m_fSD;
m_fMinInput = p->m_fMinInput;
m_fMaxInput = p->m_fMaxInput;
if (p->m_pBin != NULL)
{
try { m_pBin = new double[m_iResolution]; } catch(...) { m_pBin = NULL; }
if (m_pBin == NULL) NewException((double)m_iResolution*sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
memcpy(m_pBin,p->m_pBin,sizeof(double)*m_iResolution);
}
m_pBinTree = NULL;
m_pCombinedPlot = NULL;
if (p->m_pHistogram != NULL)
{
try { m_pHistogram = new double[m_iHistogramRes]; } catch(...) { m_pHistogram = NULL; }
if (m_pHistogram == NULL) NewException((double)m_iHistogramRes*sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
memcpy(m_pHistogram,p->m_pHistogram,sizeof(double)*m_iHistogramRes);
}
if (p->m_pIntegral != NULL)
{
try { m_pIntegral = new double[m_iResolution]; } catch(...) { m_pIntegral = NULL; }
if (m_pIntegral == NULL) NewException((double)m_iResolution*sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
memcpy(m_pIntegral,p->m_pIntegral,sizeof(double)*m_iResolution);
}
}
void CDF::Fit_PolyExp(int degree, int maxcall)
{
double *x, *y;
int z;
// char buf[256];
CxString buf;
try { m_pAdditionalSets[degree] = new double[m_iResolution]; } catch(...) { m_pAdditionalSets[degree] = NULL; }
if (m_pAdditionalSets[degree] == NULL) NewException((double)m_iResolution*sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
// sprintf(buf,"%d-exp fit",degree);
buf.sprintf("%d-exp fit",degree);
try { m_pAdditionalSetLabels[degree] = new char[strlen(buf)+1]; } catch(...) { m_pAdditionalSetLabels[degree] = NULL; }
if (m_pAdditionalSetLabels[degree] == NULL) NewException((double)(strlen(buf)+1)*sizeof(char),__FILE__,__LINE__,__PRETTY_FUNCTION__);
strcpy(m_pAdditionalSetLabels[degree],buf);
try { m_pLMWrapper = new CLMWrapper(); } catch(...) { m_pLMWrapper = NULL; }
if (m_pLMWrapper == NULL) NewException((double)sizeof(CLMWrapper),__FILE__,__LINE__,__PRETTY_FUNCTION__);
try { x = new double[m_iResolution]; } catch(...) { x = NULL; }
if (x == NULL) NewException((double)m_iResolution*sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
try { y = new double[m_iResolution]; } catch(...) { y = NULL; }
if (y == NULL) NewException((double)m_iResolution*sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
try { m_pParameters[degree] = new double[degree*2]; } catch(...) { m_pParameters[degree] = NULL; }
if (m_pParameters[degree] == NULL) NewException((double)degree*2*sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
for (z=0;zFit_PolyExp(degree,m_iResolution,x,y,m_pParameters[degree],m_pCorrCoeff[degree],m_pFitIntegral[degree],m_pAdditionalSets[degree],maxcall);
delete[] x;
delete[] y;
delete m_pLMWrapper;
m_pLMWrapper = NULL;
}
void CDF::Fit_ExpSpectrum(int res, double mi, double ma, const char *name, int dpoints, int maxcall, bool lindata, double zeroweight, bool evolve)
{
double *x, *y;
int z;
// char buf[256];
CxString buf;
int *dpmapping;
double *val, *valx;
try { dpmapping = new int[dpoints]; } catch(...) { dpmapping = NULL; }
if (dpmapping == NULL) NewException((double)dpoints*sizeof(int),__FILE__,__LINE__,__PRETTY_FUNCTION__);
try { val = new double[m_iResolution]; } catch(...) { val = NULL; }
if (val == NULL) NewException((double)m_iResolution*sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
try { valx = new double[m_iResolution]; } catch(...) { valx = NULL; }
if (valx == NULL) NewException((double)m_iResolution*sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
try { m_pAdditionalSets = new double*; } catch(...) { m_pAdditionalSets = NULL; }
if (m_pAdditionalSets == NULL) NewException((double)sizeof(double*),__FILE__,__LINE__,__PRETTY_FUNCTION__);
try { m_pAdditionalSetLabels = new char*; } catch(...) { m_pAdditionalSetLabels = NULL; }
if (m_pAdditionalSetLabels == NULL) NewException((double)sizeof(char*),__FILE__,__LINE__,__PRETTY_FUNCTION__);
m_iAdditionalSets = 1;
try { m_pAdditionalSets[0] = new double[m_iResolution]; } catch(...) { m_pAdditionalSets[0] = NULL; }
if (m_pAdditionalSets[0] == NULL) NewException((double)m_iResolution*sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
// sprintf(buf,"Lifetime spectrum fit");
buf.sprintf("Lifetime spectrum fit");
try { m_pAdditionalSetLabels[0] = new char[strlen(buf)+1]; } catch(...) { m_pAdditionalSetLabels[0] = NULL; }
if (m_pAdditionalSetLabels[0] == NULL) NewException((double)(strlen(buf)+1)*sizeof(char),__FILE__,__LINE__,__PRETTY_FUNCTION__);
strcpy(m_pAdditionalSetLabels[0],buf);
try { m_pLMWrapper = new CLMWrapper(); } catch(...) { m_pLMWrapper = NULL; }
if (m_pLMWrapper == NULL) NewException((double)sizeof(CLMWrapper),__FILE__,__LINE__,__PRETTY_FUNCTION__);
try { x = new double[dpoints]; } catch(...) { x = NULL; }
if (x == NULL) NewException((double)m_iResolution*sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
try { y = new double[dpoints]; } catch(...) { y = NULL; }
if (y == NULL) NewException((double)m_iResolution*sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
try { m_pParameters = new double*; } catch(...) { m_pParameters = NULL; }
if (m_pParameters == NULL) NewException((double)sizeof(double*),__FILE__,__LINE__,__PRETTY_FUNCTION__);
try { m_pParameters[0] = new double[res]; } catch(...) { m_pParameters[0] = NULL; }
if (m_pParameters[0] == NULL) NewException((double)res*sizeof(double),__FILE__,__LINE__,__PRETTY_FUNCTION__);
if (lindata)
mprintf(" Reducing %d data points to %d fit points linearly.\n\n",m_iResolution,dpoints);
else
mprintf(" Reducing %d data points to %d fit points logarithmically.\n\n",m_iResolution,dpoints);
mprintf(" Using the following data points:");
for (z=0;zFit_ExpSpectrum(res,mi,ma,dpoints,x,y,m_pParameters[0],m_iResolution,valx,val,name,maxcall,zeroweight,evolve);
for (z=0;zm_iResolution)
abort();
for (z=0;zm_pBin[z];
if (t->m_fMinEntry < m_fMinEntry)
m_fMinEntry = t->m_fMinEntry;
if (t->m_fMaxEntry > m_fMaxEntry)
m_fMaxEntry = t->m_fMaxEntry;
m_fBinEntries += t->m_fBinEntries;
m_fSkipEntries += t->m_fSkipEntries;
m_fSum += t->m_fSum;
m_fSqSum += t->m_fSqSum;
}
void CDF::SetLabelMulti(int n, const char *s)
{
if (n >= m_iMultiCount)
{
eprintf("CDF::SetLabelMulti(): %d >= %d.\n",n,m_iMultiCount);
abort();
}
if (m_sLabelMulti[n] != NULL)
delete[] m_sLabelMulti[n];
try { m_sLabelMulti[n] = new char[strlen(s)+1]; } catch(...) { m_sLabelMulti[n] = NULL; }
if (m_sLabelMulti[n] == NULL) NewException((double)(strlen(s)+1)*sizeof(char),__FILE__,__LINE__,__PRETTY_FUNCTION__);
strcpy(m_sLabelMulti[n],s);
}
void CDF::Mirror(float plane)
{
// int z, i, j;
// float p, f;
if ((plane <= m_fMinVal) || (plane >= m_fMaxVal))
return;
int i, t;
double *tbin, p;
try { tbin = new double[m_iResolution]; } catch(...) { tbin = NULL; }
if (tbin == NULL) NewException((double)m_iResolution * sizeof(double), __FILE__, __LINE__, __PRETTY_FUNCTION__);
p = (plane - m_fMinVal) * m_fFac;
for (i = 0; i < m_iResolution; i++) {
tbin[i] = m_pBin[i];
t = (int)(2.0 * p - i - 1);
if ((t >= 0) && (t < m_iResolution)) {
tbin[i] += m_pBin[t];
tbin[i] /= 2.0;
}
}
delete[] m_pBin;
m_pBin = tbin;
// // Array index of mirror plane
// i = (plane-m_fMinVal)*m_fFac;
// mprintf(GREEN, "i: %d %f\n", i, m_fFac);
//
// // Traverse array until mirror plane
// for (z=0;z= m_iResolution))
// continue;
//
// // Average of both points
// f = (m_pBin[z]+m_pBin[j]) / 2.0f;
//
// // Write average into both array positions
// m_pBin[z] = f;
// m_pBin[j] = f;
// }
}
travis-src-151108/src/df.h 777 0 0 13754 12617464616 10346 0 /*****************************************************************************
TRAVIS - Trajectory Analyzer and Visualizer
http://www.travis-analyzer.de/
Copyright (c) 2009-2015 Martin Brehm
2012-2015 Martin Thomas
This file written by Martin Brehm.
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see .
*****************************************************************************/
#ifndef DF_H
#define DF_H
#include
#include
#include "xvector3.h"
#include "xdoublearray.h"
#include "backtrace.h"
#include "bintree.h"
#include "grace.h"
#include "lmwrapper.h"
class C2DF;
template class C3DF;
class CObservation;
class CDF : public CxObject
{
public:
void AddFrom(CDF *t);
int m_iMultiCount;
void CalcMeanSD();
void SetAdditionalDatasetLabel(int z, const char *s);
void SetLabelX(const char *s);
void SetLabelY(const char *s);
bool m_bLeft;
void Fit_PolyExp(int degree, int maxcall);
void Fit_ExpSpectrum(int res, double mi, double ma, const char *name, int dpoints, int maxcall, bool lindata, double zeroweight, bool evolve);
void CopyFrom(CDF *p);
void WriteHistogram(const char *prefix, const char *name, const char *suffix);
void CalcHistogram();
// bool m_bRDF;
void Mirror(float plane);
void CalcMinMax();
void ScaleXRange(double fac);
void CreateCombinedPlot(bool rdf);
void REC_BinTreeMultiplyBin(double xmin, double xmax, int depth, CBinTree *p, double fac);
void BinTree_MultiplyBin(double f);
void REC_BinTreeRadialDist(double xmin, double xmax, int depth, CBinTree *p);
void BinTree_RadialDist();
void WriteAdapted(const char *prefix, const char *name, const char *suffix, int mindepth, int maxdepth, double thres, bool rdf);
void REC_SaveTree(FILE *a, double xmin, double xmax, int depth, int mindepth, int maxdepth, double thres, CBinTree *p, bool rdf);
void REC_FuseTree(CBinTree *p);
unsigned long REC_FillBinTree(int pos, int depth, CBinTree *p);
void PrepareAdapt();
CDF();
~CDF();
// void AddToBin(const CxVector3 &vec);
void AddToBin(double d);
void AddToBin(double d, double v);
void AddToBin_Multi(int i, double d);
void AddToBin_Multi_Int(int i, int n, double f);
void AddToBin_Int(int i);
void AddToBin_Int(int i, double j);
void AddToBin_Count(int i, int count);
double NormalizeBin(double mi, double ma);
void Write(const char *prefix, const char *name, const char *suffix, bool integral);
void WriteMultiAgr(const char *prefix, const char *name, const char *suffix, const char *title, bool rdf);
void WriteMultiAgr_Cumulative(const char *prefix, const char *name, const char *suffix, const char *title, bool rdf);
void WriteMulti(const char *prefix, const char *name, const char *suffix);
void WriteMulti_Cumulative(const char *prefix, const char *name, const char *suffix);
void Write_Int(const char *prefix, const char *name, const char *suffix);
void WriteHenry(const char *prefix, const char *name, const char *suffix);
// void WriteLog(const char *prefix, const char *name, const char *suffix);
void Create();
void CreateMulti(int n);
void SetLabelMulti(int n, const char *s);
// void CalcHistogram();
double NormBinIntegral();
void NormBinIntegral(double val);
void NormBinSum(double val);
void MultiplyBin(double f);
void SubtractBin(double f);
void MultiplyIntegral(double f);
// void WriteHistogram(const char *prefix, const char *name, const char *suffix);
void AngleCorrect();
void ZeroBin();
void Integrate(bool correctradial, double fac);
void CorrectRadialDist();
void CorrectRadialDistLong();
void CorrectLiRadialDist();
void WriteAgr(const char *prefix, const char *name, const char *suffix, const char *title, bool rdf);
double GetPercentageRange(double perc);
double m_fMaxP;
double m_fFac;
// double m_fMaxDP;
// double *m_pHistogram;
// double *m_pDHistogram;
// double *m_pDBin[3];
double m_fSum;
double m_fSqSum;
double m_fMean;
double m_fSD;
double m_fMinInput;
double m_fMaxInput;
double m_fMinVal, m_fMaxVal;
double m_fMinEntry, m_fMaxEntry;
int m_iResolution;
double *m_pBin;
double **m_pMultiBin;
double *m_pIntegral;
double m_fBinEntries;
double m_fSkipEntries;
CBinTree *m_pBinTree;
bool m_bSaveDist;
bool m_bCombinedPlot;
CGrace *m_pCombinedPlot;
int m_iHistogramRes;
double *m_pHistogram;
CLMWrapper *m_pLMWrapper;
double *m_pCorrCoeff;
double *m_pFitIntegral;
double **m_pParameters;
double **m_pAdditionalSets;
int m_iAdditionalSets;
char **m_pAdditionalSetLabels;
CxObArray m_oaTimeDiffBuf;
CDF *m_pTimeDiff;
CDF *m_pTimeDiffAbs;
CDF *m_pTimeDiffSqr;
C2DF *m_p3DTimeDiff;
C2DF *m_p3DTimeDiffAbs;
C2DF *m_p3DTimeDiffSqr;
C2DF *m_p3DTimeDiffT;
C2DF **m_pTimeDiffDistPairs;
C3DF *m_pTimeDiffDist3DF;
char *m_sLabelX;
char *m_sLabelY;
char **m_sLabelMulti;
inline void AddToBin_Fast(float d)
{
double p;
int ip;
if (d > m_fMaxVal)
return;
p = d*m_fFac - 0.5;
ip = (int)floor(p);
if (ip < 0)
{
ip = 0;
p = 0;
} else if (ip > m_iResolution-2)
{
ip = m_iResolution-2;
p = 1.0;
} else
p -= ip;
m_pBin[ip ] += (1.0-p);
m_pBin[ip + 1] += p ;
}
inline void AddToBinInt_Fast(int i)
{
// if (i >= m_iResolution)
// abort();
m_pBin[i] += 1.0;
}
inline void AddToBinInt_Fast(int i, double d)
{
// if (i >= m_iResolution)
// abort();
m_pBin[i] += d;
}
inline void AddToBin_Multi_Int_Fast(int i, int n, double f)
{
m_pBin[n] += f;
m_pMultiBin[i][n] += f;
}
// double m_fIntegralNorm;
};
#endif
travis-src-151108/src/domain.cpp 777 0 0 53554 12617464466 11564 0 /*****************************************************************************
TRAVIS - Trajectory Analyzer and Visualizer
http://www.travis-analyzer.de/
Copyright (c) 2009-2015 Martin Brehm
2012-2015 Martin Thomas
This file written by Martin Brehm.
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see .
*****************************************************************************/
#include "domain.h"
#include "tools.h"
#include "timestep.h"
#include "vorowrapper.h"
#include "globalvar.h"
CDomain::CDomain()
{
Reset();
}
CDomain::~CDomain()
{
}
void CDomain::Reset()
{
m_iaCells.RemoveAll_KeepSize();
m_iaNeighbors.RemoveAll_KeepSize();
m_bActive = true;
m_iFaces = 0;
m_fSurfaceArea = 0;
m_fVolume = 0;
m_fAVRatio = 0;
}
void CDomain::Assimilate(CDomain *dom)
{
int z;
for (z=0;zm_iaCells.GetSize();z++)
m_iaCells.Add(dom->m_iaCells[z]);
dom->m_bActive = false;
m_fVolume += dom->m_fVolume;
m_fSurfaceArea += dom->m_fSurfaceArea;
m_iFaces += dom->m_iFaces;
m_fAVRatio = 10.6347231054330961*m_fVolume/pow(m_fSurfaceArea,1.5);
}
CDomainAnalysis::CDomainAnalysis()
{
}
CDomainAnalysis::~CDomainAnalysis()
{
}
void CDomainAnalysis::Parse(int i)
{
int z, z2, z3, z4;
CAtomGroup *ag;
CMolecule *m;
CSingleMolecule *sm;
// char buf[256];
CxString buf;
mprintf(YELLOW," >>> Domain Analysis #%d >>>\n\n",i+1);
mprintf(" First, you have to specify the base population (i.e., all atoms\n");
mprintf(" that will have a Voronoi cell in the analysis).\n\n");
for (z=0;zm_sName))
{
try { ag = new CAtomGroup(); } catch(...) { ag = NULL; }
if (ag == NULL) NewException((double)sizeof(CAtomGroup),__FILE__,__LINE__,__PRETTY_FUNCTION__);
AskString(" Which atoms to include (e.g. C1,C5-7, *=all)? [all] ",&buf,"*");
if (!ag->ParseAtoms(m,buf))
goto _ag;
m_oaBasePopulation.Add(ag);
} else
m_oaBasePopulation.Add(NULL);
}
mprintf("\n Processing selection...\n");
for (z=0;zm_pMolecule;
for (z2=0;z2m_laSingleMolIndex.GetSize();z2++)
{
sm = (CSingleMolecule*)g_oaSingleMolecules[m->m_laSingleMolIndex[z2]];
for (z3=0;z3m_oaAtoms.GetSize();z3++)
{
for (z4=0;z4<((CxIntArray*)ag->m_oaAtoms[z3])->GetSize();z4++)
m_iaBasePopulation.Add(((CxIntArray*)sm->m_oaAtomOffset[ag->m_baAtomType[z3]])->GetAt(((CxIntArray*)ag->m_oaAtoms[z3])->GetAt(z4)));
}
}
}
mprintf(" Added %d atoms to base population.\n\n",m_iaBasePopulation.GetSize());
mprintf(" Now you have to specify which atoms from the base population\n");
mprintf(" belong to your domain of interest.\n\n");
for (z=0;zm_sName))
{
try { ag = new CAtomGroup(); } catch(...) { ag = NULL; }
if (ag == NULL) NewException((double)sizeof(CAtomGroup),__FILE__,__LINE__,__PRETTY_FUNCTION__);
AskString(" Which atoms to include (e.g. C1,C5-7, *=all)? [all] ",&buf,"*");
if (!ag->ParseAtoms(m,buf))
goto _ag2;
m_oaDomainSet.Add(ag);
} else
m_oaDomainSet.Add(NULL);
}
mprintf("\n Processing selection...\n");
for (z=0;zm_pMolecule;
for (z2=0;z2m_laSingleMolIndex.GetSize();z2++)
{
sm = (CSingleMolecule*)g_oaSingleMolecules[m->m_laSingleMolIndex[z2]];
for (z3=0;z3m_oaAtoms.GetSize();z3++)
{
for (z4=0;z4<((CxIntArray*)ag->m_oaAtoms[z3])->GetSize();z4++)
{
m_iaDomainSet.Add(((CxIntArray*)sm->m_oaAtomOffset[ag->m_baAtomType[z3]])->GetAt(((CxIntArray*)ag->m_oaAtoms[z3])->GetAt(z4)));
}
}
}
}
mprintf(" Added %d atoms to domain.\n\n",m_iaDomainSet.GetSize());
mprintf(" Checking if domain is a subset of base population...\n");
for (z=0;zm_fMinVal = 0;
m_pHistoSurface->m_fMaxVal = AskFloat(" Enter max. domain surface area value [A^2]: [10000.0] ",10000);
m_pHistoSurface->m_iResolution = AskUnsignedInteger(" Enter histogram resolution: [100] ",100);
m_pHistoSurface->SetLabelX("Domain Surface Area");
m_pHistoSurface->SetLabelY("Occurrence");
m_pHistoSurface->Create();
mprintf("\n");
mprintf(WHITE," Domain Volume Histogram\n");
m_pHistoVolume = new CDF();
m_pHistoVolume->m_fMinVal = 0;
m_pHistoVolume->m_fMaxVal = AskFloat(" Enter max. domain volume value [A^3]: [10000.0] ",10000);
m_pHistoVolume->m_iResolution = AskUnsignedInteger(" Enter histogram resolution: [100] ",100);
m_pHistoVolume->SetLabelX("Domain Volume");
m_pHistoVolume->SetLabelY("Occurrence");
m_pHistoVolume->Create();
mprintf("\n");
mprintf(WHITE," Domain Isoperimetric Quotient Histogram\n");
m_pHistoAVRatio = new CDF();
m_pHistoAVRatio->m_fMinVal = 0;
m_pHistoAVRatio->m_fMaxVal = AskFloat(" Enter max. domain isoperimetric quotient value: [1.0] ",1);
m_pHistoAVRatio->m_iResolution = AskUnsignedInteger(" Enter histogram resolution: [100] ",100);
m_pHistoAVRatio->SetLabelX("Domain Isoperimetric Quotient");
m_pHistoAVRatio->SetLabelY("Occurrence");
m_pHistoAVRatio->Create();
mprintf("\n");
mprintf(WHITE," Domain Face Count Histogram\n");
m_pHistoFaceCount = new CDF();
m_pHistoFaceCount->m_fMinVal = 0;
m_pHistoFaceCount->m_fMaxVal = AskUnsignedInteger(" Enter max. domain face count: [10000] ",10000);
m_pHistoFaceCount->m_iResolution = AskUnsignedInteger(" Enter histogram resolution: [100] ",100);
m_pHistoFaceCount->SetLabelX("Domain Face Count");
m_pHistoFaceCount->SetLabelY("Occurrence");
m_pHistoFaceCount->Create();
mprintf("\n");
mprintf(WHITE," Domain Cell Count Histogram\n");
m_pHistoCellCount = new CDF();
m_pHistoCellCount->m_fMinVal = 0;
m_pHistoCellCount->m_fMaxVal = AskUnsignedInteger(" Enter max. domain cell count: [%d] ",m_iaDomainSet.GetSize(),m_iaDomainSet.GetSize());
m_pHistoCellCount->m_iResolution = AskUnsignedInteger(" Enter histogram resolution: [100] ",100);
m_pHistoCellCount->SetLabelX("Domain Cell Count");
m_pHistoCellCount->SetLabelY("Occurrence");
m_pHistoCellCount->Create();
mprintf("\n");
mprintf(WHITE," Domain Count Histogram\n");
m_pHistoDomainCount = new CDF();
m_pHistoDomainCount->m_fMinVal = 0;
m_pHistoDomainCount->m_fMaxVal = AskUnsignedInteger(" Enter max. domain count: [%d] ",m_iaDomainSet.GetSize(),m_iaDomainSet.GetSize());
m_pHistoDomainCount->m_iResolution = AskUnsignedInteger(" Enter histogram resolution: [100] ",100);
m_pHistoDomainCount->SetLabelX("Domain Count");
m_pHistoDomainCount->SetLabelY("Occurrence");
m_pHistoDomainCount->Create();
}
mprintf(YELLOW,"\n <<< End of Domain Analysis #%d <<<\n\n",i+1);
}
void CDomainAnalysis::ProcessStep(CTimeStep *ts)
{
voronoicell_neighbor c;
container_periodic_poly *con;
int ijk, q, z, z2, faces, id;
double tf;
vector nb, fo;
vector fa;
CDomain *domain;
CxIntArray stack;
double sumvol, sqvol, sumsurf, sqsurf, sumav, sqav, sumcell, sqcell, sumface, sqface;
double minvol, maxvol, minsurf, maxsurf, minav, maxav, mincell, maxcell, minface, maxface;
try { con = new container_periodic_poly(g_fBoxX/1000.0,0,g_fBoxY/1000.0,0,0,g_fBoxZ/1000.0,g_pVoroWrapper->m_iBlocksX,g_pVoroWrapper->m_iBlocksY,g_pVoroWrapper->m_iBlocksZ,g_iVoroMemory); } catch(...) { con = NULL; }
if (con == NULL) NewException((double)sizeof(container_periodic_poly),__FILE__,__LINE__,__PRETTY_FUNCTION__);
for (z=0;zput(z,ts->m_vaCoords[m_iaBasePopulation[z]][0]/1000.0,ts->m_vaCoords[m_iaBasePopulation[z]][1]/1000.0,ts->m_vaCoords[m_iaBasePopulation[z]][2]/1000.0,g_faVoronoiRadii[m_iaBasePopulation[z]]/1000.0);
c_loop_all_periodic vl(*con);
for (z=0;zReset();
if (vl.start())
{
do
{
if (con->compute_cell(c,vl))
{
ijk=vl.ijk;
q=vl.q;
id = con->id[ijk][q];
if (!m_iaBaseInDomain[id])
continue;
c.neighbors(nb);
// c.face_vertices(fv);
c.face_areas(fa);
// c.face_orders(fo);
faces = c.number_of_faces();
domain = (CDomain*)m_oaDomains[id];
if (domain == NULL)
mprintf("Error.\n");
domain->m_iaCells.Add(id);
domain->m_fSurfaceArea = 0;
domain->m_iFaces = 0;
for (z=0;zm_iaNeighbors.Add(nb[z]);
} else
{ // Face leads out of domain --> outer surface
domain->m_fSurfaceArea += fa[z]*100.0;
domain->m_iFaces++;
}
}
domain->m_fVolume = c.volume()*1000.0;
domain->m_fAVRatio = 10.6347231054330961*domain->m_fVolume/pow(domain->m_fSurfaceArea,1.5);
}
} while (vl.inc());
}
delete con;
for (z=0;zm_bActive)
continue;
// mprintf("Starting Recursion for %d (%d)...\n",z,((CDomain*)m_oaDomains[z])->m_iaNeighbors.GetSize());
stack.RemoveAll_KeepSize();
REC_FuseDomain(z,z,&stack);
}
z2 = 0;
sumvol = 0;
sqvol = 0;
minvol = 1.0e30;
maxvol = -1.0e30;
sumsurf = 0;
sqsurf = 0;
minsurf = 1.0e30;
maxsurf = -1.0e30;
sumav = 0;
sqav = 0;
minav = 1.0e30;
maxav = -1.0e30;
sumface = 0;
sqface = 0;
minface = 1.0e30;
maxface = -1.0e30;
sumcell = 0;
sqcell = 0;
mincell = 1.0e30;
maxcell = -1.0e30;
for (z=0;zm_bActive)
continue;
tf = domain->m_fVolume;
sumvol += tf;
sqvol += tf*tf;
if (tf < minvol)
minvol = tf;
if (tf > maxvol)
maxvol = tf;
tf = domain->m_fSurfaceArea;
sumsurf += tf;
sqsurf += tf*tf;
if (tf < minsurf)
minsurf = tf;
if (tf > maxsurf)
maxsurf = tf;
tf = domain->m_fAVRatio;
sumav += tf;
sqav += tf*tf;
if (tf < minav)
minav = tf;
if (tf > maxav)
maxav = tf;
tf = domain->m_iFaces;
sumface += tf;
sqface += tf*tf;
if (tf < minface)
minface = tf;
if (tf > maxface)
maxface = tf;
tf = domain->m_iaCells.GetSize();
sumcell += tf;
sqcell += tf*tf;
if (tf < mincell)
mincell = tf;
if (tf > maxcell)
maxcell = tf;
if (m_bWriteHistograms)
{
m_pHistoVolume->AddToBin(domain->m_fVolume);
m_pHistoSurface->AddToBin(domain->m_fSurfaceArea);
m_pHistoAVRatio->AddToBin(domain->m_fAVRatio);
m_pHistoFaceCount->AddToBin(domain->m_iFaces);
m_pHistoCellCount->AddToBin(domain->m_iaCells.GetSize());
}
z2++;
}
if (m_bWriteHistograms)
m_pHistoDomainCount->AddToBin(z2);
// mprintf("%d domains active.\n",z2);
sumvol /= z2;
m_faVolumeAv.Add(sumvol);
m_faVolumeSD.Add(sqrt(sqvol/z2 - sumvol*sumvol));
m_faVolumeMin.Add(minvol);
m_faVolumeMax.Add(maxvol);
sumsurf /= z2;
m_faSurfaceAv.Add(sumsurf);
m_faSurfaceSD.Add(sqrt(sqsurf/z2 - sumsurf*sumsurf));
m_faSurfaceMin.Add(minsurf);
m_faSurfaceMax.Add(maxsurf);
sumav /= z2;
m_faAVRatioAv.Add(sumav);
m_faAVRatioSD.Add(sqrt(sqav/z2 - sumav*sumav));
m_faAVRatioMin.Add(minav);
m_faAVRatioMax.Add(maxav);
sumface /= z2;
m_faFaceCountAv.Add(sumface);
m_faFaceCountSD.Add(sqrt(sqface/z2 - sumface*sumface));
m_faFaceCountMin.Add(minface);
m_faFaceCountMax.Add(maxface);
sumcell /= z2;
m_faCellCountAv.Add(sumcell);
m_faCellCountSD.Add(sqrt(sqcell/z2 - sumcell*sumcell));
m_faCellCountMin.Add(mincell);
m_faCellCountMax.Add(maxcell);
m_iaDomainCount.Add(z2);
m_iaStep.Add(g_iSteps);
}
void CDomainAnalysis::REC_FuseDomain(int basedom, int dom, CxIntArray *stack)
{
int i, z, z2;
CDomain *pdom;
stack->Add(dom);
pdom = (CDomain*)m_oaDomains[dom];
if (dom != basedom)
{
// mprintf(" Assimilating %d into %d.\n",dom,basedom);
((CDomain*)m_oaDomains[basedom])->Assimilate(pdom);
}
for (z=0;zm_iaNeighbors.GetSize();z++)
{
i = pdom->m_iaNeighbors[z];
if (((CDomain*)m_oaDomains[i])->m_bActive)
{
for (z2=0;z2GetSize();z2++)
if (stack->GetAt(z2) == i)
goto _next;
REC_FuseDomain(basedom,i,stack);
}
_next:;
}
stack->Pop_KeepSize();
}
void CDomainAnalysis::Finish(int i)
{
// char buf[1024];
CxString buf, buf2;
double tf;
int z;
FILE *a;
// sprintf(buf,"domain");
buf.sprintf("domain");
for (z=0;zm_pMolecule->m_sName);
// strcat(buf,"_");
// strcat(buf,((CAtomGroup*)m_oaDomainSet[z])->m_sName);
buf.strcat("_");
buf.strcat(((CAtomGroup*)m_oaDomainSet[z])->m_pMolecule->m_sName);
buf.strcat("_");
buf.strcat(((CAtomGroup*)m_oaDomainSet[z])->m_sName);
}
// strcat(buf,".csv");
buf2 = buf;
buf2.strcat("_statistics.csv");
mprintf(" Analysis %d: Writing results to %s ...\n",i+1,(const char*)buf);
a = OpenFileWrite(buf2,true);
fprintf(a,"#Step; Domain_count; Volume_(A^3)_Avg; Min; Max; SD; Surface_Area_(A^2)_Avg; Min; Max; SD; Isoperimetric_Quotient_Avg; Min; Max; SD; Face_Count_Avg; Min; Max; SD; Cell_Count_Avg; Min; Max; SD\n");
fprintf(a,"#Simulation_Average; ");
tf = 0;
for (z=0;zm_fBinEntries,m_pHistoSurface->m_fSkipEntries);
m_pHistoSurface->NormBinSum(100.0);
m_pHistoSurface->Write("",buf,"_histo_surface.csv",true);
mprintf(" Saving Domain Volume Histogram as %s_histo_volume.csv.\n",(const char*)buf);
mprintf(" (%.0f bin entries, %.0f skipped)\n\n",m_pHistoVolume->m_fBinEntries,m_pHistoVolume->m_fSkipEntries);
m_pHistoVolume->NormBinSum(100.0);
m_pHistoVolume->Write("",buf,"_histo_volume.csv",true);
mprintf(" Saving Domain Isoperimetric Quotient Histogram as %s_histo_avratio.csv.\n",(const char*)buf);
mprintf(" (%.0f bin entries, %.0f skipped)\n\n",m_pHistoAVRatio->m_fBinEntries,m_pHistoAVRatio->m_fSkipEntries);
m_pHistoAVRatio->NormBinSum(100.0);
m_pHistoAVRatio->Write("",buf,"_histo_avratio.csv",true);
mprintf(" Saving Domain Face Count Histogram as %s_histo_faces.csv.\n",(const char*)buf);
mprintf(" (%.0f bin entries, %.0f skipped)\n\n",m_pHistoFaceCount->m_fBinEntries,m_pHistoFaceCount->m_fSkipEntries);
m_pHistoFaceCount->NormBinSum(100.0);
m_pHistoFaceCount->Write("",buf,"_histo_faces.csv",true);
mprintf(" Saving Domain Cell Count Histogram as %s_histo_cells.csv.\n",(const char*)buf);
mprintf(" (%.0f bin entries, %.0f skipped)\n\n",m_pHistoCellCount->m_fBinEntries,m_pHistoCellCount->m_fSkipEntries);
m_pHistoCellCount->NormBinSum(100.0);
m_pHistoCellCount->Write("",buf,"_histo_cells.csv",true);
mprintf(" Saving Domain Count Histogram as %s_histo_domaincount.csv.\n",(const char*)buf);
mprintf(" (%.0f bin entries, %.0f skipped)\n\n",m_pHistoDomainCount->m_fBinEntries,m_pHistoDomainCount->m_fSkipEntries);
m_pHistoDomainCount->NormBinSum(100.0);
m_pHistoDomainCount->Write("",buf,"_histo_domaincount.csv",true);
}
}
CDomainEngine::CDomainEngine()
{
}
CDomainEngine::~CDomainEngine()
{
}
void CDomainEngine::Parse()
{
CTimeStep *ts;
CDomainAnalysis *tempdoma;
try { g_pVoroWrapper = new CVoroWrapper(); } catch(...) { g_pVoroWrapper = NULL; }
if (g_pVoroWrapper == NULL) NewException((double)sizeof(CVoroWrapper),__FILE__,__LINE__,__PRETTY_FUNCTION__);
mprintf(" Initializing Voronoi tesselation...\n");
g_pVoroWrapper->Init();
mprintf("\n");
mprintf("*** Voro: Box density is %f particles / Angstrom^3.\n",g_pVoroWrapper->m_fBoxDens);
mprintf("*** Voro: Using %d x %d x %d blocks.\n",g_pVoroWrapper->m_iBlocksX,g_pVoroWrapper->m_iBlocksY,g_pVoroWrapper->m_iBlocksZ);
try { ts = new CTimeStep(); } catch(...) { ts = NULL; }
if (ts == NULL) NewException((double)sizeof(CTimeStep),__FILE__,__LINE__,__PRETTY_FUNCTION__);
ts->CopyFrom(&g_TimeStep);
ts->FoldAtomsPositive();
g_pVoroWrapper->Dump("voro.txt",ts);
mprintf("\n");
mprintf(" Voro++: Using cell memory for %d particles.\n\n",g_iVoroMemory);
do {
try { tempdoma = new CDomainAnalysis(); } catch(...) { tempdoma = NULL; }
if (tempdoma == NULL) NewException(sizeof(CDomainAnalysis),__FILE__,__LINE__,__PRETTY_FUNCTION__);
tempdoma->Parse(m_oaAnalyses.GetSize());
m_oaAnalyses.Add(tempdoma);
} while (AskYesNo(" Add another domain analysis (y/n)? [no] ",false));
}
void CDomainEngine::ProcessStep(CTimeStep *ts)
{
int z;
for (z=0;zProcessStep(ts);
}
void CDomainEngine::Finish()
{
int z;
mprintf(YELLOW," >>> Finishing Domain Analysis >>>\n");
for (z=0;zFinish(z);
mprintf(YELLOW," <<< Finishing Domain Analysis done <<<\n");
}
travis-src-151108/src/domain.h 777 0 0 5540 12617464614 11174 0 /*****************************************************************************
TRAVIS - Trajectory Analyzer and Visualizer
http://www.travis-analyzer.de/
Copyright (c) 2009-2015 Martin Brehm
2012-2015 Martin Thomas
This file written by Martin Brehm.
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see .
*****************************************************************************/
#ifndef DOMAIN_H
#define DOMAIN_H
#include "xobject.h"
#include "xobarray.h"
#include "xintarray.h"
#include "timestep.h"
class CDomain : public CxObject
{
public:
CDomain();
~CDomain();
void Reset();
void Assimilate(CDomain *dom);
bool m_bActive;
CxIntArray m_iaCells;
CxIntArray m_iaNeighbors;
double m_fSurfaceArea;
double m_fVolume;
double m_fAVRatio;
int m_iFaces;
};
class CDomainAnalysis : public CxObject
{
public:
CDomainAnalysis();
~CDomainAnalysis();
void Parse(int i);
void ProcessStep(CTimeStep *ts);
void Finish(int i);
void REC_FuseDomain(int basedom, int dom, CxIntArray *stack);
bool m_bWriteHistograms;
CDF *m_pHistoSurface;
CDF *m_pHistoVolume;
CDF *m_pHistoAVRatio;
CDF *m_pHistoFaceCount;
CDF *m_pHistoCellCount;
CDF *m_pHistoDomainCount;
CxObArray m_oaBasePopulation; // Both contain one CAtomGroup object per CMolecule
CxObArray m_oaDomainSet;
CxIntArray m_iaBasePopulation;
CxIntArray m_iaDomainSet;
CxIntArray m_iaBaseInDomain;
CxObArray m_oaDomains;
CxDoubleArray m_faSurfaceAv;
CxDoubleArray m_faSurfaceMin;
CxDoubleArray m_faSurfaceMax;
CxDoubleArray m_faSurfaceSD;
CxDoubleArray m_faVolumeAv;
CxDoubleArray m_faVolumeMin;
CxDoubleArray m_faVolumeMax;
CxDoubleArray m_faVolumeSD;
CxDoubleArray m_faAVRatioAv;
CxDoubleArray m_faAVRatioMin;
CxDoubleArray m_faAVRatioMax;
CxDoubleArray m_faAVRatioSD;
CxDoubleArray m_faFaceCountAv;
CxDoubleArray m_faFaceCountMin;
CxDoubleArray m_faFaceCountMax;
CxDoubleArray m_faFaceCountSD;
CxDoubleArray m_faCellCountAv;
CxDoubleArray m_faCellCountMin;
CxDoubleArray m_faCellCountMax;
CxDoubleArray m_faCellCountSD;
CxIntArray m_iaDomainCount;
CxIntArray m_iaStep;
};
class CDomainEngine : public CxObject
{
public:
CDomainEngine();
~CDomainEngine();
void Parse();
void ProcessStep(CTimeStep *ts);
void Finish();
CxObArray m_oaAnalyses;
};
#endif
travis-src-151108/src/element.h 777 0 0 4655 12617464606 11365 0 /*****************************************************************************
TRAVIS - Trajectory Analyzer and Visualizer
http://www.travis-analyzer.de/
Copyright (c) 2009-2015 Martin Brehm
2012-2015 Martin Thomas
This file written by Martin Brehm.
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see .
*****************************************************************************/
#ifndef ELEMENT_H
#define ELEMENT_H
#include "xobject.h"
class CElement : public CxObject
{
public:
CElement()
{
m_sLabel = NULL;
m_iColorR = 0;
m_iColorG = 255;
m_iColorB = 255;
m_iColorBleachedR = 170;
m_iColorBleachedG = 170;
m_iColorBleachedB = 170;
m_fMass = 0;
m_fRadius = 0;
m_iOrd = 0;
m_fVdWRadius = 0;
}
virtual ~CElement()
{
if (m_sLabel != NULL)
{
delete[] m_sLabel;
m_sLabel = NULL;
}
}
void CopyData(CElement *e)
{
m_fMass = e->m_fMass;
m_iOrd = e->m_iOrd;
m_fRadius = e->m_fRadius;
m_iColorR = e->m_iColorR;
m_iColorG = e->m_iColorG;
m_iColorB = e->m_iColorB;
m_iColorBleachedR = e->m_iColorBleachedR;
m_iColorBleachedG = e->m_iColorBleachedG;
m_iColorBleachedB = e->m_iColorBleachedB;
}
char *m_sLabel;
float m_fMass;
float m_fRadius;
float m_fVdWRadius;
int m_iOrd;
float m_fCoherentNCS;
unsigned char m_iColorR;
unsigned char m_iColorG;
unsigned char m_iColorB;
unsigned char m_iColorBleachedR;
unsigned char m_iColorBleachedG;
unsigned char m_iColorBleachedB;
unsigned char ColorR(float bleached)
{
return (unsigned char)(((float)m_iColorBleachedR-m_iColorR)*bleached+m_iColorR);
}
unsigned char ColorG(float bleached)
{
return (unsigned char)(((float)m_iColorBleachedG-m_iColorG)*bleached+m_iColorG);
}
unsigned char ColorB(float bleached)
{
return (unsigned char)(((float)m_iColorBleachedB-m_iColorB)*bleached+m_iColorB);
}
};
#endif
travis-src-151108/src/elementdata.cpp 777 0 0 17315 12617464455 12571 0 /*****************************************************************************
TRAVIS - Trajectory Analyzer and Visualizer
http://www.travis-analyzer.de/
Copyright (c) 2009-2015 Martin Brehm
2012-2015 Martin Thomas
This file written by Martin Brehm and Philipp di Dio.
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see .
*****************************************************************************/
/****************************************************************************
Sources of Van-der-Waals radii:
1) R. Scott Rowland, Robin Taylor: Intermolecular Nonbonded Contact Distances in Organic Crystal Structures: Comparison with Distances Expected from van der Waals Radii. In: J. Phys. Chem. 1996, 100, S. 7384-7391, doi:10.1021/jp953141+.
2) A. Bondi: van der Waals Volumes and Radii. In: J. Phys. Chem. 1964, 68, S. 441-451, doi:10.1021/j100785a001.
3) Manjeera Mantina, Adam C. Chamberlin, Rosendo Valero, Christopher J. Cramer, Donald G. Truhlar: Consistent van der Waals Radii for the Whole Main Group. In: J. Phys. Chem. A. 2009, 113, S. 5806-5812, doi:10.1021/jp8111556.
Coherent Neutron Scattering Cross Sections:
Published in "Neutron News, Vol. 3, No. 3, 1992, pp. 29-37".
Taken from "http://www.ncnr.nist.gov/resources/n-lengths/".
*****************************************************************************/
#include "travis.h"
void AddElementData()
{
// Element, Ord. Number, Mass, Covalent Radius [pm], VdW Radius [pm], ( Coherent Neutron Scattering Cross Section [barn] )
// 1st Period
AddElement("H", 1, 1.01f, 37.0f, 110.0f, 1.7568f);
AddElement("D", 1, 2.01f, 37.0f, 110.0f);
AddElement("He", 2, 4.00f, 32.0f, 140.0f);
// 2nd Period
AddElement("Li", 3, 6.94f, 134.0f, 182.0f);
AddElement("Be", 4, 9.01f, 90.0f, 153.0f);
AddElement("B", 5, 10.81f, 90.0f, 192.0f);
AddElement("C", 6, 12.01f, 82.0f, 170.0f, 5.551f);
AddElement("N", 7, 14.01f, 77.0f, 155.0f, 11.01f);
AddElement("O", 8, 16.00f, 75.0f, 152.0f, 4.232f);
AddElement("F", 9, 18.99f, 73.0f, 147.0f, 4.017f);
AddElement("Ne", 10, 20.18f, 69.0f, 154.0f);
// 3rd Period
AddElement("Na", 11, 22.99f, 71.0f, 227.0f);
AddElement("Mg", 12, 24.31f, 130.0f, 173.0f);
AddElement("Al", 13, 26.98f, 154.0f, 184.0f);
AddElement("Si", 14, 28.09f, 118.0f, 210.0f);
AddElement("P", 15, 30.97f, 111.0f, 180.0f, 3.307f);
AddElement("S", 16, 32.06f, 106.0f, 180.0f, 1.0186f);
AddElement("Cl", 17, 35.45f, 102.0f, 175.0f, 11.5257f);
AddElement("Ar", 18, 39.95f, 97.0f, 188.0f);
// 4th Period
AddElement("K", 19, 39.10f, 196.0f, 275.0f);
AddElement("Ca", 20, 40.08f, 174.0f, 231.0f);
AddElement("Sc", 21, 44.96f, 144.0f, 0.0f);
AddElement("Ti", 22, 47.90f, 136.0f, 0.0f);
AddElement("V", 23, 50.94f, 125.0f, 0.0f);
AddElement("Cr", 24, 52.00f, 127.0f, 0.0f);
AddElement("Mn", 25, 54.49f, 139.0f, 0.0f);
AddElement("Fe", 26, 55.85f, 125.0f, 0.0f);
AddElement("Co", 27, 58.93f, 126.0f, 0.0f);
AddElement("Ni", 28, 58.71f, 121.0f, 163.0f);
AddElement("Cu", 29, 63.54f, 138.0f, 140.0f);
AddElement("Zn", 30, 65.37f, 131.0f, 139.0f);
AddElement("Ga", 31, 69.72f, 126.0f, 187.0f);
AddElement("Ge", 32, 72.59f, 122.0f, 211.0f);
AddElement("As", 33, 74.92f, 121.0f, 185.0f);
AddElement("Se", 34, 78.96f, 116.0f, 190.0f);
AddElement("Br", 35, 79.91f, 114.0f, 185.0f);
AddElement("Kr", 36, 83.80f, 110.0f, 202.0f);
// 5th Period
AddElement("Rb", 37, 85.47f, 211.0f, 303.0f);
AddElement("Sr", 38, 87.62f, 192.0f, 249.0f);
AddElement("Y", 39, 88.91f, 162.0f, 0.0f);
AddElement("Zr", 40, 91.22f, 148.0f, 0.0f);
AddElement("Nb", 41, 92.91f, 137.0f, 0.0f);
AddElement("Mo", 42, 95.94f, 145.0f, 0.0f);
AddElement("Tc", 43, 97.00f, 131.0f, 0.0f);
AddElement("Ru", 44, 101.07f, 126.0f, 0.0f);
AddElement("Rh", 45, 102.90f, 135.0f, 0.0f);
AddElement("Pd", 46, 106.40f, 131.0f, 163.0f);
AddElement("Ag", 47, 107.87f, 153.0f, 172.0f);
AddElement("Cd", 48, 112.40f, 148.0f, 158.0f);
AddElement("In", 49, 114.82f, 144.0f, 193.0f);
AddElement("Sn", 50, 118.69f, 141.0f, 217.0f);
AddElement("Sb", 51, 121.75f, 138.0f, 206.0f);
AddElement("Te", 52, 127.60f, 135.0f, 206.0f);
AddElement("I", 53, 126.90f, 133.0f, 198.0f);
AddElement("Xe", 54, 131.30f, 130.0f, 216.0f);
// 6th Period
AddElement("Cs", 55, 132.91f, 225.0f, 343.0f);
AddElement("Ba", 56, 137.34f, 198.0f, 268.0f);
AddElement("La", 57, 138.91f, 169.0f, 0.0f);
AddElement("Ce", 58, 140.12f, 204.0f, 0.0f);
AddElement("Pr", 59, 140.91f, 203.0f, 0.0f);
AddElement("Nd", 60, 144.24f, 201.0f, 0.0f);
AddElement("Pm", 61, 146.90f, 199.0f, 0.0f);
AddElement("Sm", 62, 150.36f, 198.0f, 0.0f);
AddElement("Eu", 63, 151.96f, 198.0f, 0.0f);
AddElement("Gd", 64, 157.25f, 196.0f, 0.0f);
AddElement("Tb", 65, 158.93f, 194.0f, 0.0f);
AddElement("Dy", 66, 162.50f, 192.0f, 0.0f);
AddElement("Ho", 67, 164.93f, 192.0f, 0.0f);
AddElement("Er", 68, 167.26f, 189.0f, 0.0f);
AddElement("Tm", 69, 168.93f, 190.0f, 0.0f);
AddElement("Yb", 70, 173.05f, 187.0f, 0.0f);
AddElement("Lu", 71, 174.97f, 187.0f, 0.0f);
AddElement("Hf", 72, 178.49f, 150.0f, 0.0f);
AddElement("Ta", 73, 180.95f, 138.0f, 0.0f);
AddElement("W", 74, 183.85f, 146.0f, 0.0f);
AddElement("Re", 75, 186.20f, 159.0f, 0.0f);
AddElement("Os", 76, 190.20f, 128.0f, 0.0f);
AddElement("Ir", 77, 192.20f, 137.0f, 0.0f);
AddElement("Pt", 78, 195.09f, 138.0f, 0.0f);
AddElement("Au", 79, 196.97f, 144.0f, 0.0f);
AddElement("Hg", 80, 200.59f, 149.0f, 0.0f);
AddElement("Tl", 81, 204.37f, 148.0f, 0.0f);
AddElement("Pb", 82, 207.19f, 146.0f, 0.0f);
AddElement("Bi", 83, 208.98f, 146.0f, 0.0f);
AddElement("Po", 84, 209.00f, 140.0f, 0.0f);
AddElement("At", 85, 210.00f, 145.0f, 0.0f);
AddElement("Rn", 86, 222.00f, 145.0f, 0.0f);
/* 7th period */
AddElement("Fr", 87, 223.00f, 260.0f, 0.0f);
AddElement("Ra", 88, 226.03f, 221.0f, 0.0f);
AddElement("Ac", 89, 227.00f, 215.0f, 0.0f);
AddElement("Th", 90, 232.04f, 206.0f, 0.0f);
AddElement("Pa", 91, 231.04f, 200.0f, 0.0f);
AddElement("U", 92, 238.03f, 196.0f, 0.0f);
AddElement("Np", 93, 237.05f, 190.0f, 0.0f);
AddElement("Pu", 94, 244.10f, 187.0f, 0.0f);
AddElement("Am", 95, 243.10f, 180.0f, 0.0f);
AddElement("Cm", 96, 247.10f, 169.0f, 0.0f);
AddElement("Bk", 97, 247.10f, 160.0f, 0.0f);
AddElement("Cf", 98, 251.10f, 160.0f, 0.0f);
AddElement("Es", 99, 254.10f, 160.0f, 0.0f);
AddElement("Fm", 100, 257.10f, 160.0f, 0.0f);
AddElement("Md", 101, 258.00f, 160.0f, 0.0f);
AddElement("No", 102, 259.00f, 160.0f, 0.0f);
AddElement("Lr", 103, 260.00f, 160.0f, 0.0f);
// Virtual Atom
AddElement("#", 0, 0.00f, 0.0f, 0.0f);
// Colors for some common atoms. Other atoms have standard color.
SetElementColor("H", 255, 255, 255, 150, 150, 150 );
SetElementColor("C", 228, 113, 0, 180, 180, 180 );
SetElementColor("N", 0, 0, 255, 140, 140, 140 );
SetElementColor("O", 255, 0, 0, 160, 160, 160 );
SetElementColor("S", 255, 255, 0, 200, 200, 200 );
}
travis-src-151108/src/fft.cpp 777 0 0 11553 12617464447 11064 0 /*****************************************************************************
TRAVIS - Trajectory Analyzer and Visualizer
http://www.travis-analyzer.de/
Copyright (c) 2009-2015 Martin Brehm
2012-2015 Martin Thomas
This file written by Martin Brehm.
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see .
*****************************************************************************/
#include "fft.h"
#include "tools.h"
#ifdef USE_FFTW
/*************************************************************************
************ FFTW ********************************************************
*************************************************************************/
CFFT::CFFT()
{
BTIN;
m_pPlan = NULL;
BTOUT;
}
CFFT::~CFFT()
{
BTIN;
if (m_pPlan != NULL)
{
fftwf_destroy_plan(m_pPlan);
fftwf_free(m_pInput);
fftwf_free(m_pOutput);
}
BTOUT;
}
/*void CFFT::PrepareFFT_R2C(int n)
{
BTIN;
int z;
// m_bInputComplex = false;
// m_bOutputComplex = true;
m_iSize = n;
m_pInput = (float*)fftwf_malloc(sizeof(float) * n);
for (z=0;z.
*****************************************************************************/
#ifndef FFT_H
#define FFT_H
#include "xobject.h"
#include "backtrace.h"
#include "tools.h"
#include "kiss_fft.h"
#ifdef USE_FFTW
#include "fftw3.h"
#endif
class CFFT : public CxObject
{
public:
CFFT();
~CFFT();
int NextFastSize(int i);
// void PrepareFFT_R2C(int n);
void PrepareFFT_C2C(int n);
void PrepareInverseFFT_C2C(int n);
void DoFFT();
int m_iSize;
float *m_pInput;
float *m_pOutput;
#ifdef USE_FFTW
fftwf_plan m_pPlan;
#else
kiss_fft_cfg m_pKISSCfg;
void KISS_FFT();
#endif
};
#endif
travis-src-151108/src/gather.cpp 777 0 0 553736 12617464434 11611 0 /*****************************************************************************
TRAVIS - Trajectory Analyzer and Visualizer
http://www.travis-analyzer.de/
Copyright (c) 2009-2015 Martin Brehm
2012-2015 Martin Thomas
This file written by Martin Brehm and Martin Thomas.
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see .
*****************************************************************************/
#include "travis.h"
#include "tools.h"
#include "database.h"
#include "statistics.h"
#include "maintools.h"
#include "dacf.h"
#include "interface.h"
#include "plproj.h"
#include "sdfmap.h"
#include "domain.h"
#include "conversion.h"
bool GatherInfos()
{
BTIN;
// char buf[32768], buf2[32768];
CxString buf, buf2;
float tf, tf2;
FILE *a;
bool tb=false, tb2;
int z, z0, z2, z3, z4, z5, z6, z7;
int ti, ti2, ti3;
unsigned char ty, rty, atom;
unsigned char ty2, rty2, atom2;
CVirtualAtom *va;
CObservation *o;
CMolecule *mol;
CSingleMolecule *sm, *sm2;
CAtomGroup *ag;
CxWordArray tempwa;
CMolecule *m, *m2;
CAtom *at;
CElement *el;
CxIntArray *pia, ia;
CxVector3 veca(0.0f, 0.0f, 0.0f), vecb(0.0f, 0.0f, 0.0f), vecc(0.0f, 0.0f, 0.0f);
g_bKeepUnfoldedCoords = false;
g_iDoubleBoxFactor = 1;
g_bBondACF = false;
g_bCombined = false;
g_bRefEnvFix = false;
g_bTimeDiff = false;
g_bRemoveCOM = false;
g_bSaveCoordsUnchanged = false;
g_bSDFUniform = false;
a = NULL;
ti2 = -1;
mprintf(YELLOW,"\n*** Interactive query of settings ***\n\n");
// SAVEPOS;
ti = 0;
if (g_bUnknownElements)
{
tb2 = false;
_unkstart:
tb = false;
mprintf(WHITE,"Unrecognized atom types: ");
for (z=0;zm_pMergedTo != NULL)
{
// mprintf("%s merged to %s\n",at->m_sName,at->m_pMergedTo->m_sName);
at = at->m_pMergedTo;
}
if (at->m_pElement->m_fRadius != 0)
continue;
if (tb)
mprintf(", ");
tb = true;
mprintf("%s",at->m_sName);
ti++;
ti2 = z;
}
mprintf("\n\n");
if ((ti == 1) && (mystricmp("X",((CAtom*)g_oaAtoms[ti2])->m_sName) == 0))
{ // Only Wannier centers unrecognized.
mprintf(" Possibly, atom type \"X\" are Wannier centers. If so, do not assign data to them.\n\n");
tb2 = false;
} else tb2 = true;
tb = false;
if (AskYesNo(" Do you want to assign atom data to them (y/n)? [%s] ",tb2,tb2?"yes":"no"))
{
if (tb2)
{
if (AskYesNo(" Automatically rename all atoms to corresponding elements (y/n)? [yes] ",true))
{
mprintf("\n");
tb2 = true;
tb = false;
for (z=0;zm_pElement->m_fRadius != 0)
continue;
buf2.SetBufSize(3);
buf2(0) = at->m_sName[0];
buf2(1) = at->m_sName[1];
buf2(2) = 0;
el = FindElement(buf2,true);
if (el != NULL)
{
if (el->m_fRadius == 0)
goto _unkX2;
} else
{
_unkX2:
buf2(1) = 0;
el = FindElement(buf2,true);
if (el != NULL)
{
if (el->m_fRadius == 0)
goto _unkX3;
} else
{
_unkX3:
// strcpy(buf2,at->m_sName);
buf2.strcpy(at->m_sName);
}
}
if (el == NULL)
{
mprintf(" - Skipping %s... (have no guess for atom type)\n",at->m_sName);
tb = true;
continue;
}
xAddAtom(buf2);
mprintf(" - Renaming %s to %s...\n",at->m_sName,(const char*)buf2);
for (z2=0;z2m_pElement == el)
{
at = (CAtom*)g_oaAtoms[z2];
el = at->m_pElement;
goto _unkX1;
}
}
eprintf(" Strange error ^^\n");
_unkX1:;
for (z2=0;z2<(int)g_TimeStep.m_iGesAtomCount;z2++)
{
// strcpy(buf,(char*)g_TimeStep.m_paLabels[z2]);
buf.strcpy((char*)g_TimeStep.m_paLabels[z2]);
ReplaceDigits(&buf);
if (mystricmp(buf,((CAtom*)g_oaAtoms[z])->m_sName) == 0)
{
at->m_iCount++;
((CAtom*)g_oaAtoms[z])->m_iCount--;
}
}
// mprintf("\nmerging %s to %s.\n",((CAtom*)g_oaAtoms[z])->m_sName,at->m_sName);
((CAtom*)g_oaAtoms[z])->m_pMergedTo = at;
}
if (tb)
{
mprintf("\n");
goto _unkstart;
}
tb = false;
goto _unkdone;
}
}
ti = g_oaAtoms.GetSize();
for (z=0;zm_pMergedTo != NULL)
{
// mprintf("%s merged to %s\n",at->m_sName,at->m_pMergedTo->m_sName);
at = at->m_pMergedTo;
}
if (at->m_pElement->m_fRadius != 0)
continue;
mprintf(WHITE,"\n * Element %s\n\n",at->m_sName);
buf2.SetBufSize(3);
buf2(0) = at->m_sName[0];
buf2(1) = at->m_sName[1];
buf2(2) = 0;
el = FindElement(buf2,true);
if (el != NULL)
{
if (el->m_fRadius == 0)
goto _unk2;
} else
{
_unk2:
buf2(1) = 0;
el = FindElement(buf2,true);
if (el != NULL)
{
if (el->m_fRadius == 0)
goto _unk3;
} else
{
_unk3:
// strcpy(buf2,at->m_sName);
buf2.strcpy(at->m_sName);
}
}
if (AskYesNo(" Do you want to rename this element (y/n)? [yes] ",true))
{
_unk5:
AskString(" Enter new name for %s: [%s] ",&buf,buf2,at->m_sName,(const char*)buf2);
if (strlen(buf) > 7)
{
eprintf("Atom labels may have maximum length of 7 characters.\n");
goto _unk5;
}
if (ContainsDigit(buf))
{
eprintf("Digits in element labels not allowed.\n");
goto _unk5;
}
el = FindElement(buf,true);
if (el != NULL)
{
xAddAtom(buf);
if (AskYesNo(" Element %s is known. Merge %s atoms into %s (y/n)? [yes] ",true,(const char*)buf,at->m_sName,(const char*)buf))
{
for (z2=0;z2m_pElement == el)
{
at = (CAtom*)g_oaAtoms[z2];
el = at->m_pElement;
goto _unk1;
}
}
eprintf(" Strange error ^^\n");
_unk1:;
}
} else
{
mprintf(" Adding element %s...",(const char*)buf);
try { at = new CAtom(); } catch(...) { at = NULL; }
if (at == NULL) NewException((double)sizeof(CAtom),__FILE__,__LINE__,__PRETTY_FUNCTION__);
at->m_iIndex = g_oaAtoms.GetSize();
g_oaAtoms.Add(at);
try { at->m_pElement = new CElement(); } catch(...) { at->m_pElement = NULL; }
if (at->m_pElement == NULL) NewException((double)sizeof(CElement),__FILE__,__LINE__,__PRETTY_FUNCTION__);
el = at->m_pElement;
sprintf(at->m_sName,"%s",(const char*)buf);
}
for (z2=0;z2<(int)g_TimeStep.m_iGesAtomCount;z2++)
{
// strcpy(buf,(char*)g_TimeStep.m_paLabels[z2]);
buf.strcpy((char*)g_TimeStep.m_paLabels[z2]);
ReplaceDigits(&buf);
if (mystricmp(buf,((CAtom*)g_oaAtoms[z])->m_sName) == 0)
{
at->m_iCount++;
((CAtom*)g_oaAtoms[z])->m_iCount--;
}
}
((CAtom*)g_oaAtoms[z])->m_pMergedTo = at;
if (el->m_fRadius != 0)
continue;
} // END IF RENAME
if (AskYesNo(" Do you want to copy the atom parameters from another element (y/n)? [yes] ",true))
{
_unk4:
AskString(" Copy atom parameters from which element? [%s] ",&buf,buf2,(const char*)buf2);
el = FindElement(buf,true);
if (el == NULL)
{
eprintf("This element is not defined.\n");
goto _unk4;
}
if (el->m_fRadius == 0)
{
if (!AskYesNo(" This element has a radius of 0 (will form no bonds). Use it anyway (y/n)? [yes] ",true))
goto _unk4;
}
mprintf(WHITE,"\n A covalent radius of 0 pm hinders atoms of this kind from forming any bonds.\n\n");
at->m_pElement->m_fRadius = AskFloat(" Please enter covalent radius in pm: [%.2f] ",el->m_fRadius,el->m_fRadius);
at->m_pElement->m_fMass = AskFloat(" Please enter atom mass in u: [%.2f] ",el->m_fMass,el->m_fMass);
if (!tb && (fabs(at->m_pElement->m_fMass-el->m_fMass) < 0.01))
{
tb = true;
mprintf(RED,"\n Warning: ");
mprintf("Elements %s and %s keep their different labels, but will have\n",at->m_sName,(const char*)buf);
mprintf(" the same mass and therefore also the same atom codes. They will not\n");
mprintf(" be distinguished in the molecule recognition!\n");
}
// mprintf(" Using mass=%.2fu, radius=%.2fpm, ord. number=%d.\n",at->m_pElement->m_fMass,el->m_fRadius,el->m_iOrd);
// at->m_pElement->CopyData(el);
} else
{
el = FindElement(buf2,true);
mprintf(WHITE,"\n A covalent radius of 0 pm hinders atoms of this kind from forming any bonds.\n\n");
if (el != NULL)
{
mprintf(" (Default values are for %s)\n\n",(const char*)buf2);
at->m_pElement->m_fRadius = AskFloat(" Please enter covalent radius in pm: [%.2f] ",el->m_fRadius,el->m_fRadius);
at->m_pElement->m_fMass = AskFloat(" Please enter atom mass in u: [%.2f] ",el->m_fMass,el->m_fMass);
} else
{
at->m_pElement->m_fRadius = AskFloat(" Please enter covalent radius in pm: [100] ",100);
at->m_pElement->m_fMass = AskFloat_ND(" Please enter atom mass in u: ");
}
}
}
_unkdone:
mprintf("\n");
mprintf(WHITE,"%d atoms in the system: ",g_iGesAtomCount);
for (z=0;zm_pMergedTo != NULL)
continue;
mprintf("%dx %s",((CAtom*)g_oaAtoms[z])->m_iCount,((CAtom*)g_oaAtoms[z])->m_sName);
if (((CAtom*)g_oaAtoms[z])->m_pMergedTo != NULL)
mprintf(" (merged to %s)",((CAtom*)g_oaAtoms[z])->m_pMergedTo->m_sName);
if (z < (int)g_oaAtoms.GetSize()-1)
if (z+1 != g_iVirtAtomType)
mprintf(", ");
}
mprintf("\n");
} // END IF CHANGE UNKNOWN
mprintf("\n");
} // END IF UNKNOWN
ia.RemoveAll();
tb2 = false;
for (z=0;zm_pMergedTo != NULL)
continue;
if (z == g_iVirtAtomType)
continue;
for (z2=z+1;z2m_pMergedTo != NULL)
continue;
if (z2 == g_iVirtAtomType)
continue;
if (fabs(((CAtom*)g_oaAtoms[z])->m_pElement->m_fMass - ((CAtom*)g_oaAtoms[z2])->m_pElement->m_fMass) < 0.01)
{
if (!tb)
{
tb = true;
tb2 = true;
mprintf(RED,"\n Warning: ");
mprintf("The following atoms have the same mass and will therefore not be\n");
mprintf(" distinguished in the molecule recognition:\n\n");
mprintf(WHITE," Mass=%.2f: %s, %s",((CAtom*)g_oaAtoms[z])->m_pElement->m_fMass,((CAtom*)g_oaAtoms[z])->m_sName,((CAtom*)g_oaAtoms[z2])->m_sName);
ia.Add(z);
ia.Add(z2);
} else
{
mprintf(WHITE,", %s",((CAtom*)g_oaAtoms[z2])->m_sName);
}
}
}
if (tb)
mprintf("\n");
_next:;
}
if (tb2)
mprintf("\n");
mprintf(" The advanced mode includes many additional options which are quite powerful, yet possibly\n");
mprintf(" weird or seldomly required. This includes support for non-orthorhombic simulation cells,\n");
mprintf(" NPT ensemble, non-periodic systems, user-definded virtual atoms, pseudomolecules, ...\n\n");
g_bAdvanced1 = AskYesNo(" Use the advanced mode until the analysis selection menu (y/n)? [no] ",false);
mprintf("\n");
if (g_bXYZComment6Numbers)
{
mprintf(" TRAVIS can read cell vectors/angles from the comment line of the XYZ file.\n");
mprintf(" The format needs to be \"a b c alpha beta gamma\". Lengths in Angstrom / Angles in Degree.\n\n");
mprintf(" The current comment line is \"%s\".\n\n",g_TimeStep.m_pComment);
if (AskYesNo(" Are the six numbers in the trajectory's comment line cell geometry data in this format (y/n)? [yes] ",true))
{
g_bFoundNonOrtho = true;
mprintf("\n Extracting cell geometry...\n\n");
ExtractXYZCellGeometry(g_TimeStep.m_pComment);
} else
g_bXYZComment6Numbers = false;
}
if ((g_fBoxX != 0) || g_bFoundNonOrtho)
{
mprintf(" Found cell geometry data in trajectory file:\n\n");
if (g_bFoundNonOrtho)
{
DumpNonOrthoCellData();
} else
{
mprintf(" X = %.2f pm, Y = %.2f pm, Z = %.2f pm\n\n",g_fBoxX,g_fBoxY,g_fBoxZ);
float tf = GuessBoxSize();
mprintf(" The overall box density is %.6f g/cm^3.\n\n",tf*tf*tf/g_fBoxX/g_fBoxY/g_fBoxZ);
}
mprintf(" Assuming a 3D-periodic cell.\n\n");
if (AskYesNo(" Use these values (y) or enter different values (n)? [yes] ",true))
{
if (g_bFoundNonOrtho)
g_bBoxNonOrtho = true;
else
g_bBoxNonOrtho = false;
g_bPeriodic = true;
g_bPeriodicX = true;
g_bPeriodicY = true;
g_bPeriodicZ = true;
if (AskYesNo(" Update cell geometry in every time step (i.e., NPT ensemble) (y) or use fixed cell (n)? [yes] ",true))
g_bNPT = true;
else
g_bNPT = false;
goto _celldefined;
} else
g_bXYZComment6Numbers = false;
}
if (g_bAdvanced1)
{
do
{
mprintf(" Use periodic boundary conditions (0=no, x, y, z, xy, xz, xyz)? [xyz] ");
inpprintf("! Use periodic boundary conditions (0=no, x, y, z, xy, xz, xyz)? [xyz]\n");
myget(&buf);
} while (!ParsePeriodic(buf));
// if (!g_bPeriodic)
// {
/* if (AskYesNo(" Enter Box Size anyways (e.g. fo RDFs) (yes/no)? [yes] ",true))
{
goto _askbox;
} else
{
g_fBoxX = GuessBoxSize();
g_fBoxY = GuessBoxSize();
g_fBoxZ = GuessBoxSize();
mprintf("\nGuessed box size (for density 1.0 g/cm^3) is %.2f x %.2f x %.2f pm.\n\n",g_fBoxX,g_fBoxX,g_fBoxX);
}*/
// g_fBoxX = (g_TimeStep.m_vMax[0]-g_TimeStep.m_vMin[0])*10.0;
// g_fBoxY = (g_TimeStep.m_vMax[1]-g_TimeStep.m_vMin[1])*10.0;
// g_fBoxZ = (g_TimeStep.m_vMax[2]-g_TimeStep.m_vMin[2])*10.0;
// mprintf("\n Using cell vector of %.2f x %.2f x %.2f pm to \"fake\" non-periodic box.\n\n",g_fBoxX,g_fBoxY,g_fBoxZ);
// }
} else
ParsePeriodic("xyz");
if (g_bPeriodic)
{
tf = GuessBoxSize();
mprintf(" A cell vector of %.2f pm would result in a density of 1.0 g/cm^3.\n\n",tf);
if (g_bAdvanced1)
{
g_bNPT = AskYesNo(" Use time-dependent cell vector (NPT ensemble) (y/n)? [no] ",false);
mprintf("\n");
} else
g_bNPT = false;
if (g_bAdvanced1)
{
g_bBoxNonOrtho = AskYesNo(" Is the simulation cell non-orthorhombic (cell angles other than 90 deg) (y/n)? [no] ",false);
mprintf("\n");
} else
g_bBoxNonOrtho = false;
if (g_bNPT)
{
if (g_fBoxX != 0)
{
mprintf(" Your PDB file contains cell vector information.\n\n");
} else
{
mprintf(" The trajectory does not contain cell vector information.\n");
mprintf(" (supported: PDB file with \"CRYST1\" section, like written by GROMACS trjconv)\n");
mprintf(" You have to supply a plain text file which contains the cell vectors for each step.\n");
mprintf(" It should contain three space-separated floating point numbers (X, Y, Z vector) per line.\n");
mprintf(" These numbers need to be IN ANGSTROM! (1 angstrom = 100 pm)\n\n");
_nptfileagain:
AskString_ND(" Please enter cell vector text file name: ",&g_sNPTFile);
if (!FileExist(g_sNPTFile))
{
eprintf("Could not open file \"%s\" for reading.\n",(const char*)g_sNPTFile);
goto _nptfileagain;
}
g_fNPTFile = fopen(g_sNPTFile,"rt");
g_TimeStep.ReadCellVector(g_fNPTFile);
fclose(g_fNPTFile);
mprintf("\n");
}
mprintf(" The initial cell vector is ( %.2f pm | %.2f pm | %.2f pm ).\n",g_fBoxX,g_fBoxY,g_fBoxZ);
mprintf(" The initial box density is %.6f g/cm^3.\n\n",tf*tf*tf/g_fBoxX/g_fBoxY/g_fBoxZ);
} else if (!g_bBoxNonOrtho)
{
if (g_fBoxX != 0)
{
mprintf(" Cell vector found in trajectory file:\n");
mprintf(" X = %.2f pm, Y = %.2f pm, Z = %.2f pm\n\n",g_fBoxX,g_fBoxY,g_fBoxZ);
if (AskYesNo(" Use these values (y/n)? [yes] ",true))
goto _celldone;
}
_askbox:
if (!AskYesNo(" Are the 3 cell vectors of the same size (yes/no)? [yes] ",true))
{
if (g_bPeriodicX)
g_fBoxX = AskFloat_ND(" Enter length of X cell vector in pm: ");
if (g_bPeriodicY)
g_fBoxY = AskFloat_ND(" Enter length of Y cell vector in pm: ");
if (g_bPeriodicZ)
g_fBoxZ = AskFloat_ND(" Enter length of Z cell vector in pm: ");
} else
{
g_fBoxX = AskFloat_ND(" Enter length of cell vector in pm: ");
g_fBoxY = g_fBoxX;
g_fBoxZ = g_fBoxX;
}
if ((g_fBoxX <= 0) || (g_fBoxY <= 0) || (g_fBoxZ <= 0))
{
eprintf("Cell vector of length <= 0 is not allowed.\n");
goto _askbox;
}
_celldone:
if (g_bPeriodicX && g_bPeriodicY && g_bPeriodicZ)
{
mprintf("\n The box size is %.2f x %.2f x %.2f pm.\n",g_fBoxX,g_fBoxY,g_fBoxZ);
mprintf(" The overall box density is %.6f g/cm^3.\n",tf*tf*tf/g_fBoxX/g_fBoxY/g_fBoxZ);
if (tf*tf*tf/g_fBoxX/g_fBoxY/g_fBoxZ > 15.0f)
{
mprintf("\n");
if (!AskYesNo(" The density of your box seems to be very high. Continue (y) or change input (n)? [n] ",false))
{
mprintf("\n");
goto _askbox;
}
mprintf("\n");
}
}
} else // Non-orthorhombic cell definition
{
if (AskYesNo(" Enter three cell vectors (y) or three edge lengths and angles (n)? [no] ",false))
{
mprintf("\n");
g_mBoxFromOrtho(0,0) = AskFloat_ND(" Enter X component of cell vector A in pm: ");
g_mBoxFromOrtho(0,1) = AskFloat_ND(" Enter Y component of cell vector A in pm: ");
g_mBoxFromOrtho(0,2) = AskFloat_ND(" Enter Z component of cell vector A in pm: ");
mprintf("\n");
g_mBoxFromOrtho(1,0) = AskFloat_ND(" Enter X component of cell vector B in pm: ");
g_mBoxFromOrtho(1,1) = AskFloat_ND(" Enter Y component of cell vector B in pm: ");
g_mBoxFromOrtho(1,2) = AskFloat_ND(" Enter Z component of cell vector B in pm: ");
mprintf("\n");
g_mBoxFromOrtho(2,0) = AskFloat_ND(" Enter X component of cell vector C in pm: ");
g_mBoxFromOrtho(2,1) = AskFloat_ND(" Enter Y component of cell vector C in pm: ");
g_mBoxFromOrtho(2,2) = AskFloat_ND(" Enter Z component of cell vector C in pm: ");
veca = CxVector3(g_mBoxFromOrtho(0,0),g_mBoxFromOrtho(0,1),g_mBoxFromOrtho(0,2));
vecb = CxVector3(g_mBoxFromOrtho(1,0),g_mBoxFromOrtho(1,1),g_mBoxFromOrtho(1,2));
vecc = CxVector3(g_mBoxFromOrtho(2,0),g_mBoxFromOrtho(2,1),g_mBoxFromOrtho(2,2));
g_fBoxAngleA = acosf(DotP(vecb,vecc) / vecb.GetLength() / vecc.GetLength()) * 180.0 / Pi;
g_fBoxAngleB = acosf(DotP(veca,vecc) / veca.GetLength() / vecc.GetLength()) * 180.0 / Pi;
g_fBoxAngleC = acosf(DotP(veca,vecb) / veca.GetLength() / vecb.GetLength()) * 180.0 / Pi;
} else
{
mprintf("\n Convention: \"Vector A\" is located on the X axis, \"vector B\" in the XY plane.\n\n");
g_fBoxX = AskFloat_ND(" Enter length of cell vector A in pm: ");
g_fBoxY = AskFloat_ND(" Enter length of cell vector B in pm: ");
g_fBoxZ = AskFloat_ND(" Enter length of cell vector C in pm: ");
mprintf("\n");
g_fBoxAngleA = AskFloat(" Enter angle Alpha (between B and C) in deg: [90.0] ",90.0);
g_fBoxAngleB = AskFloat(" Enter angle Beta (between A and C) in deg: [90.0] ",90.0);
g_fBoxAngleC = AskFloat(" Enter angle Gamma (between A and B) in deg: [90.0] ",90.0);
mprintf("\n");
mprintf(" Computing vectors...\n");
g_mBoxFromOrtho(0,0) = g_fBoxX;
g_mBoxFromOrtho(0,1) = 0;
g_mBoxFromOrtho(0,2) = 0;
g_mBoxFromOrtho(1,0) = g_fBoxY*cos(g_fBoxAngleC*Pi/180.0);
g_mBoxFromOrtho(1,1) = g_fBoxY*sin(g_fBoxAngleC*Pi/180.0);
g_mBoxFromOrtho(1,2) = 0;
g_mBoxFromOrtho(2,0) = g_fBoxZ*cos(g_fBoxAngleB*Pi/180.0);
g_mBoxFromOrtho(2,1) = (-(g_mBoxFromOrtho(1,0)*g_fBoxZ*cos(g_fBoxAngleB*Pi/180.0)) + g_fBoxY*g_fBoxZ*cos(g_fBoxAngleA*Pi/180.0))/g_mBoxFromOrtho(1,1);
g_mBoxFromOrtho(2,2) = sqrtf(-((pow(g_fBoxZ,2)*(pow(g_mBoxFromOrtho(1,1),2)*(-1 + pow(cos(g_fBoxAngleB*Pi/180.0),2)) + pow(g_mBoxFromOrtho(1,0)*cos(g_fBoxAngleB*Pi/180.0) - g_fBoxY*cos(g_fBoxAngleA*Pi/180.0),2)))/pow(g_mBoxFromOrtho(1,1),2)));
mprintf(" Recalculating angles from vectors...\n");
veca = CxVector3(g_mBoxFromOrtho(0,0),g_mBoxFromOrtho(0,1),g_mBoxFromOrtho(0,2));
vecb = CxVector3(g_mBoxFromOrtho(1,0),g_mBoxFromOrtho(1,1),g_mBoxFromOrtho(1,2));
vecc = CxVector3(g_mBoxFromOrtho(2,0),g_mBoxFromOrtho(2,1),g_mBoxFromOrtho(2,2));
g_fBoxAngleA = acosf(DotP(vecb,vecc) / vecb.GetLength() / vecc.GetLength()) * 180.0 / Pi;
g_fBoxAngleB = acosf(DotP(veca,vecc) / veca.GetLength() / vecc.GetLength()) * 180.0 / Pi;
g_fBoxAngleC = acosf(DotP(veca,vecb) / veca.GetLength() / vecb.GetLength()) * 180.0 / Pi;
}
mprintf(" Computing inverse of transformation matrix...\n\n");
g_mBoxToOrtho = CxMatrix3(g_mBoxFromOrtho);
g_mBoxToOrtho.Invert();
// Orthogonal bounding box
g_fBoxX = fabsf(g_mBoxFromOrtho(0,0)) + fabsf(g_mBoxFromOrtho(1,0)) + fabsf(g_mBoxFromOrtho(2,0));
g_fBoxY = fabsf(g_mBoxFromOrtho(0,1)) + fabsf(g_mBoxFromOrtho(1,1)) + fabsf(g_mBoxFromOrtho(2,1));
g_fBoxZ = fabsf(g_mBoxFromOrtho(0,2)) + fabsf(g_mBoxFromOrtho(1,2)) + fabsf(g_mBoxFromOrtho(2,2));
veca = CxVector3(g_mBoxFromOrtho(0,0),g_mBoxFromOrtho(0,1),g_mBoxFromOrtho(0,2));
vecb = CxVector3(g_mBoxFromOrtho(1,0),g_mBoxFromOrtho(1,1),g_mBoxFromOrtho(1,2));
vecc = CxVector3(g_mBoxFromOrtho(2,0),g_mBoxFromOrtho(2,1),g_mBoxFromOrtho(2,2));
// Minimal diameters
g_fBoxMinDiamA = fabsf(DotP(veca,Normalize(CrossP(vecb,vecc))));
g_fBoxMinDiamB = fabsf(DotP(vecb,Normalize(CrossP(veca,vecc))));
g_fBoxMinDiamC = fabsf(DotP(vecc,Normalize(CrossP(veca,vecb))));
g_fBoxMinDiam = MIN3(g_fBoxMinDiamA,g_fBoxMinDiamB,g_fBoxMinDiamC);
DumpNonOrthoCellData();
}
if (g_iTrajFormat == 5) {
mprintf("\n Cube file has a resolution of %d x %d x %d.\n",g_TimeStep.m_pVolumetricData->m_iRes[0],g_TimeStep.m_pVolumetricData->m_iRes[1],g_TimeStep.m_pVolumetricData->m_iRes[2]);
if (g_bBoxNonOrtho) {
float ang = Angle_Deg(CxVector3(g_mCubeCell(0, 0), g_mCubeCell(0, 1), g_mCubeCell(0, 2)), veca);
if (ang > 1.0f) {
eprintf("The direction of cell vector A does not match the grid data in the cube file (the angle is %.2f°).\nPlease check the cell vectors.\n", ang);
abort();
}
ang = Angle_Deg(CxVector3(g_mCubeCell(1, 0), g_mCubeCell(1, 1), g_mCubeCell(1, 2)), vecb);
if (ang > 1.0f) {
eprintf("The direction of cell vector B does not match the grid data in the cube file (the angle is %.2f°).\nPlease check the cell vectors.\n", ang);
abort();
}
ang = Angle_Deg(CxVector3(g_mCubeCell(2, 0), g_mCubeCell(2, 1), g_mCubeCell(2, 2)), vecc);
if (ang > 1.0f) {
eprintf("The direction of cell vector C does not match the grid data in the cube file (the angle is %.2f°).\nPlease check the cell vectors.\n", ang);
abort();
}
}
float diff;
if (g_bBoxNonOrtho) {
CxVector3 diffvec = CxVector3(g_fCubeXVector[0], g_fCubeXVector[1], g_fCubeXVector[2]) * (float)LEN_AU2PM * g_TimeStep.m_pVolumetricData->m_iRes[0];
diff = diffvec.GetLength() - veca.GetLength();
} else {
diff = g_fBoxX - g_fCubeXStep * LEN_AU2PM * g_TimeStep.m_pVolumetricData->m_iRes[0];
}
if (fabsf(diff) > 0.1f) {
mprintf("\n The X cell vector does not match the grid data in the cube file (the difference is %.3f pm).\n", diff);
mprintf(" This is possibly connected to the stride of the cube file.\n");
g_iCubeXStride = AskInteger(" Which X stride was used to write the cube file? [2] ", 2);
int i;
for (i = 1; i < g_iCubeXStride; i++) {
if (g_bBoxNonOrtho) {
CxVector3 diffvec = CxVector3(g_fCubeXVector[0], g_fCubeXVector[1], g_fCubeXVector[2]) * (float)LEN_AU2PM * (g_TimeStep.m_pVolumetricData->m_iRes[0] * g_iCubeXStride - i) / g_iCubeXStride;
diff = CxVector3(g_fCubeXVector[0], g_fCubeXVector[1], g_fCubeXVector[2]).GetLength() - veca.GetLength();
} else {
diff = g_fBoxX - g_fCubeXStep * LEN_AU2PM * (g_TimeStep.m_pVolumetricData->m_iRes[0] * g_iCubeXStride - i) / g_iCubeXStride;
}
if (fabsf(diff) < 0.1f) {
mprintf(" Assuming that the original grid had %d points, the data would match (the difference is %.3f pm).\n", g_TimeStep.m_pVolumetricData->m_iRes[0] * g_iCubeXStride - i, diff);
if (AskYesNo(" Take this value (y/n)? [yes] ", true)) {
g_iCubeXMismatch = i;
break;
}
}
}
if (g_iCubeXMismatch == 0) {
mprintf(" The original number of grid points could not be determined.\n");
g_iCubeXMismatch = g_TimeStep.m_pVolumetricData->m_iRes[0] * g_iCubeXStride - AskRangeInteger_ND(" Please enter the original number of grid points: ", (g_TimeStep.m_pVolumetricData->m_iRes[0] - 1) * g_iCubeXStride + 1, g_TimeStep.m_pVolumetricData->m_iRes[0] * g_iCubeXStride);
}
// if (g_bBoxNonOrtho) {
g_fCubeXVector[0] /= g_iCubeXStride;
g_fCubeXVector[1] /= g_iCubeXStride;
g_fCubeXVector[2] /= g_iCubeXStride;
// } else {
g_fCubeXStep /= g_iCubeXStride;
// }
} else {
mprintf("\n X cell vector matches grid data in cube file (difference is %.3f pm).\n", diff);
}
if (g_bBoxNonOrtho) {
CxVector3 diffvec = CxVector3(g_fCubeYVector[0], g_fCubeYVector[1], g_fCubeYVector[2]) * (float)LEN_AU2PM * g_TimeStep.m_pVolumetricData->m_iRes[1];
diff = diffvec.GetLength() - vecb.GetLength();
} else {
diff = g_fBoxY - g_fCubeYStep * LEN_AU2PM * g_TimeStep.m_pVolumetricData->m_iRes[1];
}
if (fabsf(diff) > 0.1f) {
mprintf("\n The Y cell vector does not match the grid data in the cube file (the difference is %.3f pm).\n", diff);
mprintf(" This is possibly connected to the stride of the cube file.\n");
g_iCubeYStride = AskInteger(" Which Y stride was used to write the cube file? [2] ", 2);
int i;
for (i = 1; i < g_iCubeYStride; i++) {
if (g_bBoxNonOrtho) {
CxVector3 diffvec = CxVector3(g_fCubeYVector[0], g_fCubeYVector[1], g_fCubeYVector[2]) * (float)LEN_AU2PM * (g_TimeStep.m_pVolumetricData->m_iRes[1] * g_iCubeYStride - i) / g_iCubeXStride;
diff = CxVector3(g_fCubeYVector[0], g_fCubeYVector[1], g_fCubeYVector[2]).GetLength() - vecb.GetLength();
} else {
diff = g_fBoxY - g_fCubeYStep * LEN_AU2PM * (g_TimeStep.m_pVolumetricData->m_iRes[1] * g_iCubeYStride - i) / g_iCubeYStride;
}
if (fabsf(diff) < 0.1f) {
mprintf(" Assuming that the original grid had %d points, the data would match (the difference is %.3f pm).\n", g_TimeStep.m_pVolumetricData->m_iRes[1] * g_iCubeYStride - i, diff);
if (AskYesNo(" Take this value (y/n)? [yes] ", true)) {
g_iCubeYMismatch = i;
break;
}
}
}
if (g_iCubeYMismatch == 0) {
mprintf(" The original number of grid points could not be determined.\n");
g_iCubeYMismatch = g_TimeStep.m_pVolumetricData->m_iRes[1] * g_iCubeYStride - AskRangeInteger_ND(" Please enter the original number of grid points: ", (g_TimeStep.m_pVolumetricData->m_iRes[1] - 1) * g_iCubeYStride + 1, g_TimeStep.m_pVolumetricData->m_iRes[1] * g_iCubeYStride);
}
// if (g_bBoxNonOrtho) {
g_fCubeYVector[0] /= g_iCubeYStride;
g_fCubeYVector[1] /= g_iCubeYStride;
g_fCubeYVector[2] /= g_iCubeYStride;
// } else {
g_fCubeYStep /= g_iCubeYStride;
// }
} else {
mprintf("\n Y cell vector matches grid data in cube file (difference is %.3f pm).\n", diff);
}
if (g_bBoxNonOrtho) {
CxVector3 diffvec = CxVector3(g_fCubeZVector[0], g_fCubeZVector[1], g_fCubeZVector[2]) * (float)LEN_AU2PM * g_TimeStep.m_pVolumetricData->m_iRes[2];
diff = diffvec.GetLength() - vecc.GetLength();
} else {
diff = g_fBoxZ - g_fCubeZStep * LEN_AU2PM * g_TimeStep.m_pVolumetricData->m_iRes[2];
}
if (fabsf(diff) > 0.1f) {
mprintf("\n The Z cell vector does not match the grid data in the cube file (the difference is %.3f pm).\n", diff);
mprintf(" This is possibly connected to the stride of the cube file.\n");
g_iCubeZStride = AskInteger(" Which Z stride was used to write the cube file? [2] ", 2);
int i;
for (i = 1; i < g_iCubeZStride; i++) {
if (g_bBoxNonOrtho) {
CxVector3 diffvec = CxVector3(g_fCubeZVector[0], g_fCubeZVector[1], g_fCubeZVector[2]) * (float)LEN_AU2PM * (g_TimeStep.m_pVolumetricData->m_iRes[2] * g_iCubeZStride - i) / g_iCubeZStride;
diff = CxVector3(g_fCubeZVector[0], g_fCubeZVector[1], g_fCubeZVector[2]).GetLength() - vecc.GetLength();
} else {
diff = g_fBoxZ - g_fCubeZStep * LEN_AU2PM * (g_TimeStep.m_pVolumetricData->m_iRes[2] * g_iCubeZStride - i) / g_iCubeZStride;
}
if (fabsf(diff) < 0.1f) {
mprintf(" Assuming that the original grid had %d points, the data would match (the difference is %.3f pm).\n", g_TimeStep.m_pVolumetricData->m_iRes[2] * g_iCubeZStride - i, diff);
if (AskYesNo(" Take this value (y/n)? [yes] ", true)) {
g_iCubeZMismatch = i;
break;
}
}
}
if (g_iCubeZMismatch == 0) {
mprintf(" The original number of grid points could not be determined.\n");
g_iCubeZMismatch = g_TimeStep.m_pVolumetricData->m_iRes[2] * g_iCubeZStride - AskRangeInteger_ND(" Please enter the original number of grid points: ", (g_TimeStep.m_pVolumetricData->m_iRes[2] - 1) * g_iCubeZStride + 1, g_TimeStep.m_pVolumetricData->m_iRes[2] * g_iCubeZStride);
}
// if (g_bBoxNonOrtho) {
g_fCubeZVector[0] /= g_iCubeZStride;
g_fCubeZVector[1] /= g_iCubeZStride;
g_fCubeZVector[2] /= g_iCubeZStride;
// } else {
g_fCubeZStep /= g_iCubeZStride;
// }
} else {
mprintf("\n Z cell vector matches grid data in cube file (difference is %.3f pm).\n", diff);
}
if (g_bAdvanced1) {
mprintf("\n You may enter a cube interpolation factor along each axis (1 means no interpolation)\n");
int factor = 0;
while (true) {
factor = AskInteger(" X axis: [1] ", 1);
if (factor >= 1)
break;
mprintf(RED, "The factor has to be positive.\n");
}
if (factor > 1) {
g_iCubeXStride *= factor;
g_iCubeXMismatch *= factor;
if (g_bBoxNonOrtho) {
g_fCubeXVector[0] /= g_iCubeXStride;
g_fCubeXVector[1] /= g_iCubeXStride;
g_fCubeXVector[2] /= g_iCubeXStride;
} else {
g_fCubeXStep /= factor;
}
}
while (true) {
factor = AskInteger(" Y axis: [1] ", 1);
if (factor >= 1)
break;
mprintf(RED, "The factor has to be positive.\n");
}
if (factor > 1) {
g_iCubeYStride *= factor;
g_iCubeYMismatch *= factor;
if (g_bBoxNonOrtho) {
g_fCubeYVector[0] /= g_iCubeYStride;
g_fCubeYVector[1] /= g_iCubeYStride;
g_fCubeYVector[2] /= g_iCubeYStride;
} else {
g_fCubeYStep /= factor;
}
}
while (true) {
factor = AskInteger(" Z axis: [1] ", 1);
if (factor >= 1)
break;
mprintf(RED, "The factor has to be positive.\n");
}
if (factor > 1) {
g_iCubeZStride *= factor;
g_iCubeZMismatch *= factor;
if (g_bBoxNonOrtho) {
g_fCubeZVector[0] /= g_iCubeZStride;
g_fCubeZVector[1] /= g_iCubeZStride;
g_fCubeZVector[2] /= g_iCubeZStride;
} else {
g_fCubeZStep /= factor;
}
}
}
if (g_bBoxNonOrtho) {
g_fCubeXVector[0] = g_mBoxFromOrtho(0, 0) / (g_TimeStep.m_pVolumetricData->m_iRes[0] * g_iCubeXStride - g_iCubeXMismatch) / LEN_AU2PM;
g_fCubeXVector[1] = g_mBoxFromOrtho(0, 1) / (g_TimeStep.m_pVolumetricData->m_iRes[0] * g_iCubeXStride - g_iCubeXMismatch) / LEN_AU2PM;
g_fCubeXVector[2] = g_mBoxFromOrtho(0, 2) / (g_TimeStep.m_pVolumetricData->m_iRes[0] * g_iCubeXStride - g_iCubeXMismatch) / LEN_AU2PM;
g_fCubeYVector[0] = g_mBoxFromOrtho(1, 0) / (g_TimeStep.m_pVolumetricData->m_iRes[1] * g_iCubeYStride - g_iCubeYMismatch) / LEN_AU2PM;
g_fCubeYVector[1] = g_mBoxFromOrtho(1, 1) / (g_TimeStep.m_pVolumetricData->m_iRes[1] * g_iCubeYStride - g_iCubeYMismatch) / LEN_AU2PM;
g_fCubeYVector[2] = g_mBoxFromOrtho(1, 2) / (g_TimeStep.m_pVolumetricData->m_iRes[1] * g_iCubeYStride - g_iCubeYMismatch) / LEN_AU2PM;
g_fCubeZVector[0] = g_mBoxFromOrtho(2, 0) / (g_TimeStep.m_pVolumetricData->m_iRes[2] * g_iCubeZStride - g_iCubeZMismatch) / LEN_AU2PM;
g_fCubeZVector[1] = g_mBoxFromOrtho(2, 1) / (g_TimeStep.m_pVolumetricData->m_iRes[2] * g_iCubeZStride - g_iCubeZMismatch) / LEN_AU2PM;
g_fCubeZVector[2] = g_mBoxFromOrtho(2, 2) / (g_TimeStep.m_pVolumetricData->m_iRes[2] * g_iCubeZStride - g_iCubeZMismatch) / LEN_AU2PM;
int k, l;
for (k = 0; k < 3; k++) {
for (l = 0; l < 3; l++) {
g_mCubeCell(k, l) = g_mBoxFromOrtho(k, l);
}
}
g_TimeStep.m_pVolumetricData->m_fMaxVal[0] = sqrtf(g_mCubeCell(0, 0) * g_mCubeCell(0, 0) + g_mCubeCell(0, 1) * g_mCubeCell(0, 1) + g_mCubeCell(0, 2) * g_mCubeCell(0, 2));
g_TimeStep.m_pVolumetricData->m_fMaxVal[1] = sqrtf(g_mCubeCell(1, 0) * g_mCubeCell(1, 0) + g_mCubeCell(1, 1) * g_mCubeCell(1, 1) + g_mCubeCell(1, 2) * g_mCubeCell(1, 2));
g_TimeStep.m_pVolumetricData->m_fMaxVal[2] = sqrtf(g_mCubeCell(2, 0) * g_mCubeCell(2, 0) + g_mCubeCell(2, 1) * g_mCubeCell(2, 1) + g_mCubeCell(2, 2) * g_mCubeCell(2, 2));
} else {
if (fabsf(g_fCubeXStep - g_fBoxX / (g_TimeStep.m_pVolumetricData->m_iRes[0] * g_iCubeXStride - g_iCubeXMismatch) / LEN_AU2PM) > 0.1f || fabsf(g_fCubeYStep - g_fBoxY / (g_TimeStep.m_pVolumetricData->m_iRes[1] * g_iCubeYStride - g_iCubeYMismatch) / LEN_AU2PM) > 0.1f || fabsf(g_fCubeZStep - g_fBoxZ / (g_TimeStep.m_pVolumetricData->m_iRes[2] * g_iCubeZStride - g_iCubeZMismatch) / LEN_AU2PM) > 0.1f) {
eprintf("Error while adapting cube grid step to cell size.\n");
return false;
}
g_fCubeXStep = g_fBoxX / (g_TimeStep.m_pVolumetricData->m_iRes[0] * g_iCubeXStride - g_iCubeXMismatch) / LEN_AU2PM;
g_fCubeYStep = g_fBoxY / (g_TimeStep.m_pVolumetricData->m_iRes[1] * g_iCubeYStride - g_iCubeYMismatch) / LEN_AU2PM;
g_fCubeZStep = g_fBoxZ / (g_TimeStep.m_pVolumetricData->m_iRes[2] * g_iCubeZStride - g_iCubeZMismatch) / LEN_AU2PM;
g_mCubeCell.Unity();
g_mCubeCell(0, 0) = g_fBoxX;
g_mCubeCell(1, 1) = g_fBoxY;
g_mCubeCell(2, 2) = g_fBoxZ;
g_TimeStep.m_pVolumetricData->m_fMaxVal[0] = g_fCubeXStep * LEN_AU2PM * (g_TimeStep.m_pVolumetricData->m_iRes[0] * g_iCubeXStride - g_iCubeXMismatch);
g_TimeStep.m_pVolumetricData->m_fMaxVal[1] = g_fCubeYStep * LEN_AU2PM * (g_TimeStep.m_pVolumetricData->m_iRes[1] * g_iCubeYStride - g_iCubeYMismatch);
g_TimeStep.m_pVolumetricData->m_fMaxVal[2] = g_fCubeZStep * LEN_AU2PM * (g_TimeStep.m_pVolumetricData->m_iRes[2] * g_iCubeZStride - g_iCubeZMismatch);
}
}
_celldefined:
if (g_bAdvanced1 && g_bPeriodic)
{
mprintf("\n");
if (AskYesNo(" Should the periodic box be multiplied (y/n)? [no] ",false))
{
mprintf("\n");
g_bDoubleBox = true;
if (g_bPeriodicX)
g_iDoubleBoxX = AskUnsignedInteger(" Replicate the box n times in X direction: [2] ",2);
else g_iDoubleBoxX = 1;
if (g_bPeriodicY)
g_iDoubleBoxY = AskUnsignedInteger(" Replicate the box n times in Y direction: [2] ",2);
else g_iDoubleBoxY = 1;
if (g_bPeriodicZ)
g_iDoubleBoxZ = AskUnsignedInteger(" Replicate the box n times in Z direction: [2] ",2);
else g_iDoubleBoxZ = 1;
g_iDoubleBoxFactor = g_iDoubleBoxX * g_iDoubleBoxY * g_iDoubleBoxZ;
g_iGesAtomCount *= g_iDoubleBoxFactor;
g_iGesVirtAtomCount *= g_iDoubleBoxFactor;
if (g_bBoxNonOrtho)
{
g_mBoxFromOrtho(0,0) *= g_iDoubleBoxX;
g_mBoxFromOrtho(1,0) *= g_iDoubleBoxX;
g_mBoxFromOrtho(2,0) *= g_iDoubleBoxX;
g_mBoxFromOrtho(0,1) *= g_iDoubleBoxY;
g_mBoxFromOrtho(1,1) *= g_iDoubleBoxY;
g_mBoxFromOrtho(2,1) *= g_iDoubleBoxY;
g_mBoxFromOrtho(0,2) *= g_iDoubleBoxZ;
g_mBoxFromOrtho(1,2) *= g_iDoubleBoxZ;
g_mBoxFromOrtho(2,2) *= g_iDoubleBoxZ;
g_mBoxToOrtho = CxMatrix3(g_mBoxFromOrtho);
g_mBoxToOrtho.Invert();
} else
{
g_fBoxX *= g_iDoubleBoxX;
g_fBoxY *= g_iDoubleBoxY;
g_fBoxZ *= g_iDoubleBoxZ;
}
} else
g_bDoubleBox = false;
} else
g_bDoubleBox = false;
} else
g_bDoubleBox = false;
try { g_pUniteTemp = new bool[g_iGesAtomCount]; } catch(...) { g_pUniteTemp = NULL; }
if (g_pUniteTemp == NULL) NewException((double)g_iGesAtomCount*sizeof(bool),__FILE__,__LINE__,__PRETTY_FUNCTION__);
if (!g_bPeriodic)
g_bNPT = false;
if (g_bPeriodic)
{
g_fMinPeriodic = 1e30f;
if (g_bPeriodicX)
if (g_fMinPeriodic > g_fBoxX)
g_fMinPeriodic = g_fBoxX;
if (g_bPeriodicY)
if (g_fMinPeriodic > g_fBoxY)
g_fMinPeriodic = g_fBoxY;
if (g_bPeriodicZ)
if (g_fMinPeriodic > g_fBoxZ)
g_fMinPeriodic = g_fBoxZ;
}
// SAVEPOS;
_molbegin:
if (!g_bStreamInput)
{
if (g_bAdvanced1)
{
mprintf("\n");
g_iScanMolStep = AskInteger(" Execute molecule recognition for which time step (-1 = disable)? [0] ",0);
} else g_iScanMolStep = 0;
a = fopen(g_sInputTraj,"rb");
if ((g_bNPT) && (g_sNPTFile[0] != 0))
g_fNPTFile = fopen(g_sNPTFile,"rt");
if (g_iScanMolStep > 0)
{
mprintf(" Fast-forwarding to step %d...\n",g_iScanMolStep);
mprintf(WHITE," [");
for (z=0;z1)?"s":"",(g_oaMolecules.GetSize()>1)?"ve":"s");
mprintf(" (ordered by molecular mass)\n\n");
for (z=0;zm_sName);
mprintf("(%d piece%s, %.2f g/mol)\n",((CMolecule*)g_oaMolecules[z])->m_laSingleMolIndex.GetSize(),(((CMolecule*)g_oaMolecules[z])->m_laSingleMolIndex.GetSize()>1)?"s":"",((CMolecule*)g_oaMolecules[z])->m_fMass);
sm = (CSingleMolecule*)g_oaSingleMolecules[((CMolecule*)g_oaMolecules[z])->m_laSingleMolIndex[0]];
mprintf(" (%d noneq. atom%s, %d noneq. bond%s, %d noneq. angle%s)\n",sm->m_iAtomClasses,(sm->m_iAtomClasses==1)?"":"s",sm->m_oaBondGroups.GetSize(),(sm->m_oaBondGroups.GetSize()==1)?"":"s",sm->m_oaAngleGroups.GetSize(),(sm->m_oaAngleGroups.GetSize()==1)?"":"s");
if (((CMolecule*)g_oaMolecules[z])->m_oaRingAtoms.GetSize() != 0)
{
if (((CMolecule*)g_oaMolecules[z])->m_oaRingAtoms.GetSize() == 1)
mprintf(WHITE," Detected %d ring:\n",((CMolecule*)g_oaMolecules[z])->m_oaRingAtoms.GetSize());
else
mprintf(WHITE," Detected %d rings:\n",((CMolecule*)g_oaMolecules[z])->m_oaRingAtoms.GetSize());
for (z2=0;z2<((CMolecule*)g_oaMolecules[z])->m_oaRingAtoms.GetSize();z2++)
{
mprintf(WHITE," %2d.) %2d-ring: ",z2+1,((CxIntArray*)((CMolecule*)g_oaMolecules[z])->m_oaRingAtoms[z2])->GetSize());
if (((CxIntArray*)((CMolecule*)g_oaMolecules[z])->m_oaRingAtoms[z2])->GetSize() > 16)
{
for (z3=0;z3<5;z3++)
{
mprintf("%s%d",((CAtom*)g_oaAtoms[((CMolecule*)g_oaMolecules[z])->m_baAtomIndex[((CxIntArray*)((CMolecule*)g_oaMolecules[z])->m_oaRingAtomTypes[z2])->GetAt(z3)]])->m_sName,((CxIntArray*)((CMolecule*)g_oaMolecules[z])->m_oaRingAtoms[z2])->GetAt(z3)+1);
if (z3+1 < ((CxIntArray*)((CMolecule*)g_oaMolecules[z])->m_oaRingAtoms[z2])->GetSize())
mprintf(" - ");
}
mprintf(RED,"...");
mprintf(" - ");
for (z3=((CxIntArray*)((CMolecule*)g_oaMolecules[z])->m_oaRingAtoms[z2])->GetSize()-5;z3<((CxIntArray*)((CMolecule*)g_oaMolecules[z])->m_oaRingAtoms[z2])->GetSize();z3++)
{
mprintf("%s%d",((CAtom*)g_oaAtoms[((CMolecule*)g_oaMolecules[z])->m_baAtomIndex[((CxIntArray*)((CMolecule*)g_oaMolecules[z])->m_oaRingAtomTypes[z2])->GetAt(z3)]])->m_sName,((CxIntArray*)((CMolecule*)g_oaMolecules[z])->m_oaRingAtoms[z2])->GetAt(z3)+1);
if (z3+1 < ((CxIntArray*)((CMolecule*)g_oaMolecules[z])->m_oaRingAtoms[z2])->GetSize())
mprintf(" - ");
}
} else
{
for (z3=0;z3<((CxIntArray*)((CMolecule*)g_oaMolecules[z])->m_oaRingAtoms[z2])->GetSize();z3++)
{
mprintf("%s%d",((CAtom*)g_oaAtoms[((CMolecule*)g_oaMolecules[z])->m_baAtomIndex[((CxIntArray*)((CMolecule*)g_oaMolecules[z])->m_oaRingAtomTypes[z2])->GetAt(z3)]])->m_sName,((CxIntArray*)((CMolecule*)g_oaMolecules[z])->m_oaRingAtoms[z2])->GetAt(z3)+1);
if (z3+1 < ((CxIntArray*)((CMolecule*)g_oaMolecules[z])->m_oaRingAtoms[z2])->GetSize())
mprintf(" - ");
}
}
mprintf("\n");
if (z2 >= 9)
{
mprintf(RED,"\n Showing only the first 10 rings.\n");
break;
}
}
}
mprintf("\n");
}
if (g_oaMolecules.GetSize() == 0)
{
eprintf("You don't have any atom/molecule in your simulation. This is probably not what you wanted.\n");
eprintf("Stopping execution.\n");
return false;
}
/* if (g_bVerbose)
{
mprintf(WHITE,">>> Output of the molecule tree >>>\n");
g_TimeStep.PrintMegaTree();
mprintf(WHITE,"<<< Output of the molecule tree <<<\n\n");
}*/
_matrixagain:
if (g_bAdvanced1)
{
g_bMegaMat = !AskYesNo(" Show bond matrices only for first representant of each molecule type (y/n)? [yes] ",true);
g_bMatOnlyBind = AskYesNo(" Show only bonds in the bond matrices (y/n)? [yes] ",true);
} else
{
g_bMegaMat = false;
g_bMatOnlyBind = true;
}
mprintf(WHITE,"\nOutput of bond matrices:\n");
g_TimeStep.PrintMatrix(!g_bMegaMat,g_bMatOnlyBind);
mprintf("\n");
if (!AskYesNo(" Accept these molecules (y) or change something (n)? [yes] ",true))
{
tb = false;
mprintf("\n");
mprintf(" If you want some atom types to form no bonds at all, assign covalent radius 0 to them.\n");
_modagain:
mprintf(YELLOW,"\n *** Modify Molecules ***\n\n");
mprintf(" Your choices:\n\n");
mprintf(" 1.) Change covalent atom radii used for bond recognition\n");
mprintf(" 2.) Break specific bonds\n");
mprintf(" 3.) Rename elements\n");
mprintf("\n");
switch(AskRangeInteger(" Please select: [done] ",1,3,0))
{
case 1:
mprintf("\n These values have been used (covalent radii from literature multiplied with %.2f):\n\n",g_fBondFactor);
for (z=0;zm_sName,((CAtom*)g_oaAtoms[z])->m_pElement->m_fRadius*g_fBondFactor);
mprintf("\n");
_arnew:
AskString(" Which radius do you want to change (RETURN=done)? ",&buf,"");
if (strlen(buf) == 0)
goto _ardone;
for (z=0;zm_sName) == 0)
{
((CAtom*)g_oaAtoms[z])->m_pElement->m_fRadius = AskFloat(" Please enter new bond radius for %s in pm: [%.1f] ",((CAtom*)g_oaAtoms[z])->m_pElement->m_fRadius*g_fBondFactor,((CAtom*)g_oaAtoms[z])->m_sName,((CAtom*)g_oaAtoms[z])->m_pElement->m_fRadius*g_fBondFactor) / g_fBondFactor;
if (((CAtom*)g_oaAtoms[z])->m_pElement->m_fRadius == 0)
mprintf("\n Atom %s will form no bonds now.\n\n",((CAtom*)g_oaAtoms[z])->m_sName);
mprintf("\n");
tb = true;
goto _arnew;
}
}
eprintf(" Atom \"%s\" is not in the system.\n\n",(const char*)buf);
goto _arnew;
_ardone:
mprintf("\n");
break;
case 2:
_breakagain:
mprintf("\n");
if (g_oaMolecules.GetSize() > 1)
{
_breakmol: ti = AskUnsignedInteger_ND(" Break bonds in which molecule (1-%d)? ",g_oaMolecules.GetSize())-1;
if ((ti < 0) || (ti >= (int)g_oaMolecules.GetSize()))
{
eprintf("Wrong Input.\n\n");
goto _breakmol;
}
} else
ti = 0;
mol = (CMolecule*)g_oaMolecules[ti];
tb = true;
if (AskYesNo(" Break all bonds within this molecule (y/n)? [no] ",false))
{
for (z=0;zm_laSingleMolIndex.GetSize();z++)
{
sm = (CSingleMolecule*)g_oaSingleMolecules[mol->m_laSingleMolIndex[z]];
g_laBondBlackList.Append(&sm->m_laBonds);
}
} else
{
_breaka1: AskString_ND(" Enter 1st atom of the bond to break (e.g. O2): ",&buf);
if (!ParseAtom(buf,ti,ty,rty,atom))
goto _breaka1;
_breaka2: AskString_ND(" Enter 2nd atom of the bond to break (e.g. O2): ",&buf);
if (!ParseAtom(buf,ti,ty2,rty2,atom2))
goto _breaka2;
for (z=0;zm_laSingleMolIndex.GetSize();z++)
{
sm = (CSingleMolecule*)g_oaSingleMolecules[mol->m_laSingleMolIndex[z]];
g_laBondBlackList.Add(((CxIntArray*)sm->m_oaAtomOffset[ty])->GetAt(atom));
g_laBondBlackList.Add(((CxIntArray*)sm->m_oaAtomOffset[ty2])->GetAt(atom2));
}
}
if (AskYesNo("\n Break another bond (y/n)? [no] ",false))
goto _breakagain;
mprintf("\n");
break;
case 3:
/*********************************************************************************************************************/
_rennew:
mprintf("\n The system contains the following atoms:\n\n ");
tb2 = false;
for (z=0;zm_pMergedTo != NULL)
continue;
if (tb2)
mprintf(", ");
tb2 = true;
mprintf("%dx %s",((CAtom*)g_oaAtoms[z])->m_iCount,((CAtom*)g_oaAtoms[z])->m_sName);
}
mprintf("\n\n");
_renerr:
AskString(" Which element to rename: [done] ",&buf,"");
if (strlen(buf) == 0)
goto _rendone;
for (z=0;zm_sName) == 0)
goto _renfound;
eprintf("\n Atom \"%s\" not in the system.\n\n",(const char*)buf);
goto _renerr;
_renfound:
tb = true;
at = (CAtom*)g_oaAtoms[z];
AskString_ND(" Enter new name for %s: ",&buf2,(const char*)buf);
if (strlen(buf2) > 7)
{
eprintf("\n Atom labels may have maximum length of 7 characters.\n\n");
goto _renfound;
}
if (ContainsDigit(buf2))
{
eprintf("\n Digits in element labels not allowed.\n\n");
goto _renfound;
}
el = FindElement(buf2,true);
if (el != NULL)
{
xAddAtom(buf2);
if (AskYesNo(" Element %s is known. Merge %s atoms into %s (y/n)? [yes] ",true,(const char*)buf2,(const char*)buf,(const char*)buf2))
{
for (z2=0;z2m_pElement == el)
{
at = (CAtom*)g_oaAtoms[z2];
at->m_iCount--;
el = at->m_pElement;
goto _ren1;
}
}
eprintf("\n Strange error ^^\n");
_ren1:;
}
} else
{
mprintf("\n Adding element %s...\n\n",(const char*)buf2);
try { at = new CAtom(); } catch(...) { at = NULL; }
if (at == NULL) NewException((double)sizeof(CAtom),__FILE__,__LINE__,__PRETTY_FUNCTION__);
at->m_iIndex = g_oaAtoms.GetSize();
g_oaAtoms.Add(at);
at->m_iCount = 0;
try { at->m_pElement = new CElement(); } catch(...) { at->m_pElement = NULL; }
if (at->m_pElement == NULL) NewException((double)sizeof(CElement),__FILE__,__LINE__,__PRETTY_FUNCTION__);
at->m_pElement->m_fRadius = AskFloat(" Please enter covalent radius in pm: [100.0] ",100.0f);
at->m_pElement->m_fMass = AskFloat(" Please enter atom mass in u: [0] ",0);
sprintf(at->m_sName,"%s",(const char*)buf2);
}
for (z2=0;z2<(int)g_TimeStep.m_iGesAtomCount;z2++)
{
// strcpy(buf,(char*)g_TimeStep.m_paLabels[z2]);
buf.strcpy((char*)g_TimeStep.m_paLabels[z2]);
ReplaceDigits(&buf);
if (mystricmp(buf,((CAtom*)g_oaAtoms[z])->m_sName) == 0)
{
at->m_iCount++;
((CAtom*)g_oaAtoms[z])->m_iCount--;
}
}
((CAtom*)g_oaAtoms[z])->m_pMergedTo = at;
mprintf("\n");
goto _rennew;
_rendone:;
mprintf("\n The system contains the following atoms:\n\n ");
tb2 = false;
for (z=0;zm_pMergedTo != NULL)
continue;
if (tb2)
mprintf(", ");
tb2 = true;
mprintf("%dx %s",((CAtom*)g_oaAtoms[z])->m_iCount,((CAtom*)g_oaAtoms[z])->m_sName);
}
mprintf("\n");
/*********************************************************************************************************************/
break;
default:
goto _fin;
}
goto _modagain;
_fin:
if (tb)
{
mprintf(WHITE,"\n Going back to molecule recognition with changed settings.\n\n");
goto _molbegin;
} else
mprintf(WHITE,"\n Nothing was changed, not repeating molecule recognition.\n\n");
}
if (g_bPeriodic)
{
tb = false;
for (z=0;zm_oaRingAtoms.GetSize() != 0)
{
if ((((CMolecule*)g_oaMolecules[z])->m_oaRingAtoms.GetSize() > 5) || (((CxIntArray*)((CMolecule*)g_oaMolecules[z])->m_oaRingAtoms[0])->GetSize() > 12))
{
if (!tb)
{
tb = true;
mprintf("\n Some of your molecules are polycyclic. Probably some of them are periodic across the\n");
mprintf(" cell boundary, i.e., are polymers of infinite extent (like, e.g., a periodic solid lattice).\n");
mprintf(" Those need to be handled differently (wrapped atom-wise, etc.).\n\n");
}
((CMolecule*)g_oaMolecules[z])->m_bPolymer = AskYesNo(" Molecule %d (%s): Is this an infinite polymer/lattice (y/n)? [yes] ",true,z+1,((CMolecule*)g_oaMolecules[z])->m_sName);
}
}
}
mprintf("\n Uniting molecules which have been broken by wrapping...\n");
g_TimeStep.UniteMolecules(true);
}
mprintf("\n");
mprintf(" You can create images of the structural formulas with the atom labels for easier\n");
mprintf(" identification of the atoms (requires installed GraphViz package - see www.graphviz.org).\n\n");
if (AskYesNo(" Create images of the structural formulas (y/n)? [no] ",false))
{
if (g_bAdvanced1)
ti = AskUnsignedInteger(" How many iterations to perform for formula optimization? [10] ",10);
else ti = 10;
RenderStructFormulas(ti);
}
mprintf(WHITE,"\n The atoms are currently ordered by topological priority.\n");
if (g_bAdvanced1)
{
mprintf("\n");
// This block written @ Ballmer peak ;-P Try it out yourself.
if (AskYesNo(" Change the atom ordering in some molecule (y/n)? [no] ",false))
{
if (AskYesNo(" Order atoms like in the input file instead (y/n)? [no] ",false))
{
ReorderLikeInput(); // Crazy shit!! (Ballmer Peak)
} else
{
_reordernext:
// sprintf(buf," Change atom ordering in which of the molecules (");
buf.sprintf(" Change atom ordering in which of the molecules (");
for (z=0;zm_sName,z+1);
// strcat(buf,buf2);
// if (z < g_oaMolecules.GetSize()-1)
// strcat(buf,", ");
buf2.sprintf("%s=%d",((CMolecule*)g_oaMolecules[z])->m_sName,z+1);
buf.strcat(buf2);
if (z < g_oaMolecules.GetSize()-1)
buf.strcat(", ");
}
// strcat(buf,")? ");
buf.strcat(")? ");
ti = AskRangeInteger_ND(buf,1,g_oaMolecules.GetSize())-1;
mol = (CMolecule*)g_oaMolecules[ti];
mol->m_oaNewNumbers.SetSize(mol->m_baAtomIndex.GetSize());
for (z=0;zm_baAtomIndex.GetSize();z++)
{
mprintf("* Atom type %s\n",((CAtom*)g_oaAtoms[mol->m_baAtomIndex[z]])->m_sName);
if (mol->m_oaNewNumbers[z] != NULL)
delete mol->m_oaNewNumbers[z];
try { mol->m_oaNewNumbers[z] = new CxIntArray("gather():mol->m_oaNewNumbers[z]"); } catch(...) { mol->m_oaNewNumbers[z] = NULL; }
if (mol->m_oaNewNumbers[z] == NULL) NewException((double)sizeof(CxIntArray),__FILE__,__LINE__,__PRETTY_FUNCTION__);
for (z2=0;z2m_waAtomCount[z];z2++)
{
_renumberagain:
ti2 = AskRangeInteger(" Which number should %s%d bear? [%d] ",1,mol->m_waAtomCount[z],z2+1,((CAtom*)g_oaAtoms[mol->m_baAtomIndex[z]])->m_sName,z2+1,z2+1);
for (z3=0;z3m_oaNewNumbers[z])->GetAt(z3) == ti2-1)
{
eprintf("This number already was chosen for %s%d!\n",((CAtom*)g_oaAtoms[mol->m_baAtomIndex[z]])->m_sName,z3+1);
goto _renumberagain;
}
(*((CxIntArray*)mol->m_oaNewNumbers[z])).Add(ti2-1);
}
}
mprintf("\n Reordering atoms...");
ReorderAtoms(ti);
mprintf("Done.\n\n");
if (AskYesNo(" Change atom ordering of another molecule (y/n)? [no] ",false))
goto _reordernext;
goto _matrixagain;
} // End "this block"
mprintf(WHITE,"\n Going back to molecule recognition with changed settings.\n\n");
goto _molbegin;
} // END IF REORDER
} // END IF ADVANCED
mprintf(WHITE,"\n Defining virtual atom #1 as molecular Center of Geometry:\n");
for (z0=0;z0m_sName);
va = AddVirtualAtom(z0);
va->m_iMode = 0;
va->m_oCenterAtoms.AddAllAtoms((CMolecule*)g_oaMolecules[va->m_iMolecule],false);
va->m_faWeight.SetSize(va->m_oCenterAtoms.m_iAtomGes);
for (z=0;z