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start moving to another architecture
This commit is contained in:
3
mathmech/statgen/AUTHORS
Normal file
3
mathmech/statgen/AUTHORS
Normal file
@ -0,0 +1,3 @@
|
||||
Current developers:
|
||||
|
||||
Evgeniy Alekseev aka arcanis <esalexeev (at) gmail (dot) com>
|
17
mathmech/statgen/CMakeLists.txt
Normal file
17
mathmech/statgen/CMakeLists.txt
Normal file
@ -0,0 +1,17 @@
|
||||
# set project name
|
||||
set (PROJECT statgen)
|
||||
# set additional cmake file
|
||||
include (${PROJECT}.cmake)
|
||||
|
||||
# set libraries
|
||||
set (LIBRARIES "")
|
||||
foreach (LIBRARY ${LIBRARIES})
|
||||
add_subdirectory (../${LIBRARY} bin/${LIBRARY})
|
||||
include_directories (${CMAKE_CURRENT_SOURCE_DIR}/../${LIBRARY}/include/)
|
||||
endforeach ()
|
||||
|
||||
# additional targets
|
||||
set (TARGETS "")
|
||||
set (HEADERS "")
|
||||
|
||||
add_subdirectory (${PROJECT_SOURCE_DIR})
|
341
mathmech/statgen/COPYING
Normal file
341
mathmech/statgen/COPYING
Normal file
@ -0,0 +1,341 @@
|
||||
GNU GENERAL PUBLIC LICENSE
|
||||
Version 2, June 1991
|
||||
|
||||
Copyright (C) 1989, 1991 Free Software Foundation, Inc.
|
||||
59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
|
||||
|
||||
Everyone is permitted to copy and distribute verbatim copies
|
||||
of this license document, but changing it is not allowed.
|
||||
|
||||
Preamble
|
||||
|
||||
The licenses for most software are designed to take away your
|
||||
freedom to share and change it. By contrast, the GNU General Public
|
||||
License is intended to guarantee your freedom to share and change free
|
||||
software--to make sure the software is free for all its users. This
|
||||
General Public License applies to most of the Free Software
|
||||
Foundation's software and to any other program whose authors commit to
|
||||
using it. (Some other Free Software Foundation software is covered by
|
||||
the GNU Library General Public License instead.) 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
|
||||
this service 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 make restrictions that forbid
|
||||
anyone to deny you these rights or to ask you to surrender the rights.
|
||||
These restrictions translate to certain responsibilities for you if you
|
||||
distribute copies of the software, or if you modify it.
|
||||
|
||||
For example, if you distribute copies of such a program, whether
|
||||
gratis or for a fee, you must give the recipients all the rights that
|
||||
you have. 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.
|
||||
|
||||
We protect your rights with two steps: (1) copyright the software, and
|
||||
(2) offer you this license which gives you legal permission to copy,
|
||||
distribute and/or modify the software.
|
||||
|
||||
Also, for each author's protection and ours, we want to make certain
|
||||
that everyone understands that there is no warranty for this free
|
||||
software. If the software is modified by someone else and passed on, we
|
||||
want its recipients to know that what they have is not the original, so
|
||||
that any problems introduced by others will not reflect on the original
|
||||
authors' reputations.
|
||||
|
||||
Finally, any free program is threatened constantly by software
|
||||
patents. We wish to avoid the danger that redistributors of a free
|
||||
program will individually obtain patent licenses, in effect making the
|
||||
program proprietary. To prevent this, we have made it clear that any
|
||||
patent must be licensed for everyone's free use or not licensed at all.
|
||||
|
||||
The precise terms and conditions for copying, distribution and
|
||||
modification follow.
|
||||
|
||||
GNU GENERAL PUBLIC LICENSE
|
||||
TERMS AND CONDITIONS FOR COPYING, DISTRIBUTION AND MODIFICATION
|
||||
|
||||
0. This License applies to any program or other work which contains
|
||||
a notice placed by the copyright holder saying it may be distributed
|
||||
under the terms of this General Public License. The "Program", below,
|
||||
refers to any such program or work, and a "work based on the Program"
|
||||
means either the Program or any derivative work under copyright law:
|
||||
that is to say, a work containing the Program or a portion of it,
|
||||
either verbatim or with modifications and/or translated into another
|
||||
language. (Hereinafter, translation is included without limitation in
|
||||
the term "modification".) Each licensee is addressed as "you".
|
||||
|
||||
Activities other than copying, distribution and modification are not
|
||||
covered by this License; they are outside its scope. The act of
|
||||
running the Program is not restricted, and the output from the Program
|
||||
is covered only if its contents constitute a work based on the
|
||||
Program (independent of having been made by running the Program).
|
||||
Whether that is true depends on what the Program does.
|
||||
|
||||
1. You may copy and distribute 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 and disclaimer of warranty; keep intact all the
|
||||
notices that refer to this License and to the absence of any warranty;
|
||||
and give any other recipients of the Program a copy of this License
|
||||
along with the Program.
|
||||
|
||||
You may charge a fee for the physical act of transferring a copy, and
|
||||
you may at your option offer warranty protection in exchange for a fee.
|
||||
|
||||
2. You may modify your copy or copies of the Program or any portion
|
||||
of it, thus forming a work based on the Program, and copy and
|
||||
distribute such modifications or work under the terms of Section 1
|
||||
above, provided that you also meet all of these conditions:
|
||||
|
||||
a) You must cause the modified files to carry prominent notices
|
||||
stating that you changed the files and the date of any change.
|
||||
|
||||
b) You must cause any work that you distribute or publish, that in
|
||||
whole or in part contains or is derived from the Program or any
|
||||
part thereof, to be licensed as a whole at no charge to all third
|
||||
parties under the terms of this License.
|
||||
|
||||
c) If the modified program normally reads commands interactively
|
||||
when run, you must cause it, when started running for such
|
||||
interactive use in the most ordinary way, to print or display an
|
||||
announcement including an appropriate copyright notice and a
|
||||
notice that there is no warranty (or else, saying that you provide
|
||||
a warranty) and that users may redistribute the program under
|
||||
these conditions, and telling the user how to view a copy of this
|
||||
License. (Exception: if the Program itself is interactive but
|
||||
does not normally print such an announcement, your work based on
|
||||
the Program is not required to print an announcement.)
|
||||
|
||||
These requirements apply to the modified work as a whole. If
|
||||
identifiable sections of that work are not derived from the Program,
|
||||
and can be reasonably considered independent and separate works in
|
||||
themselves, then this License, and its terms, do not apply to those
|
||||
sections when you distribute them as separate works. But when you
|
||||
distribute the same sections as part of a whole which is a work based
|
||||
on the Program, the distribution of the whole must be on the terms of
|
||||
this License, whose permissions for other licensees extend to the
|
||||
entire whole, and thus to each and every part regardless of who wrote it.
|
||||
|
||||
Thus, it is not the intent of this section to claim rights or contest
|
||||
your rights to work written entirely by you; rather, the intent is to
|
||||
exercise the right to control the distribution of derivative or
|
||||
collective works based on the Program.
|
||||
|
||||
In addition, mere aggregation of another work not based on the Program
|
||||
with the Program (or with a work based on the Program) on a volume of
|
||||
a storage or distribution medium does not bring the other work under
|
||||
the scope of this License.
|
||||
|
||||
3. You may copy and distribute the Program (or a work based on it,
|
||||
under Section 2) in object code or executable form under the terms of
|
||||
Sections 1 and 2 above provided that you also do one of the following:
|
||||
|
||||
a) Accompany it with the complete corresponding machine-readable
|
||||
source code, which must be distributed under the terms of Sections
|
||||
1 and 2 above on a medium customarily used for software interchange; or,
|
||||
|
||||
b) Accompany it with a written offer, valid for at least three
|
||||
years, to give any third party, for a charge no more than your
|
||||
cost of physically performing source distribution, a complete
|
||||
machine-readable copy of the corresponding source code, to be
|
||||
distributed under the terms of Sections 1 and 2 above on a medium
|
||||
customarily used for software interchange; or,
|
||||
|
||||
c) Accompany it with the information you received as to the offer
|
||||
to distribute corresponding source code. (This alternative is
|
||||
allowed only for noncommercial distribution and only if you
|
||||
received the program in object code or executable form with such
|
||||
an offer, in accord with Subsection b above.)
|
||||
|
||||
The source code for a work means the preferred form of the work for
|
||||
making modifications to it. For an executable work, complete source
|
||||
code means all the source code for all modules it contains, plus any
|
||||
associated interface definition files, plus the scripts used to
|
||||
control compilation and installation of the executable. However, as a
|
||||
special exception, the source code distributed need not include
|
||||
anything that is normally distributed (in either source or binary
|
||||
form) with the major components (compiler, kernel, and so on) of the
|
||||
operating system on which the executable runs, unless that component
|
||||
itself accompanies the executable.
|
||||
|
||||
If distribution of executable or object code is made by offering
|
||||
access to copy from a designated place, then offering equivalent
|
||||
access to copy the source code from the same place counts as
|
||||
distribution of the source code, even though third parties are not
|
||||
compelled to copy the source along with the object code.
|
||||
|
||||
4. You may not copy, modify, sublicense, or distribute the Program
|
||||
except as expressly provided under this License. Any attempt
|
||||
otherwise to copy, modify, sublicense or distribute the Program is
|
||||
void, and will automatically terminate your rights under this License.
|
||||
However, parties who have received copies, or rights, from you under
|
||||
this License will not have their licenses terminated so long as such
|
||||
parties remain in full compliance.
|
||||
|
||||
5. You are not required to accept this License, since you have not
|
||||
signed it. However, nothing else grants you permission to modify or
|
||||
distribute the Program or its derivative works. These actions are
|
||||
prohibited by law if you do not accept this License. Therefore, by
|
||||
modifying or distributing the Program (or any work based on the
|
||||
Program), you indicate your acceptance of this License to do so, and
|
||||
all its terms and conditions for copying, distributing or modifying
|
||||
the Program or works based on it.
|
||||
|
||||
6. Each time you redistribute the Program (or any work based on the
|
||||
Program), the recipient automatically receives a license from the
|
||||
original licensor to copy, distribute or modify the Program subject to
|
||||
these terms and conditions. You may not impose any further
|
||||
restrictions on the recipients' exercise of the rights granted herein.
|
||||
You are not responsible for enforcing compliance by third parties to
|
||||
this License.
|
||||
|
||||
7. If, as a consequence of a court judgment or allegation of patent
|
||||
infringement or for any other reason (not limited to patent issues),
|
||||
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
|
||||
distribute so as to satisfy simultaneously your obligations under this
|
||||
License and any other pertinent obligations, then as a consequence you
|
||||
may not distribute the Program at all. For example, if a patent
|
||||
license would not permit royalty-free redistribution of the Program by
|
||||
all those who receive copies directly or indirectly through you, then
|
||||
the only way you could satisfy both it and this License would be to
|
||||
refrain entirely from distribution of the Program.
|
||||
|
||||
If any portion of this section is held invalid or unenforceable under
|
||||
any particular circumstance, the balance of the section is intended to
|
||||
apply and the section as a whole is intended to apply in other
|
||||
circumstances.
|
||||
|
||||
It is not the purpose of this section to induce you to infringe any
|
||||
patents or other property right claims or to contest validity of any
|
||||
such claims; this section has the sole purpose of protecting the
|
||||
integrity of the free software distribution system, which is
|
||||
implemented by public license practices. Many people have made
|
||||
generous contributions to the wide range of software distributed
|
||||
through that system in reliance on consistent application of that
|
||||
system; it is up to the author/donor to decide if he or she is willing
|
||||
to distribute software through any other system and a licensee cannot
|
||||
impose that choice.
|
||||
|
||||
This section is intended to make thoroughly clear what is believed to
|
||||
be a consequence of the rest of this License.
|
||||
|
||||
8. If the distribution and/or use of the Program is restricted in
|
||||
certain countries either by patents or by copyrighted interfaces, the
|
||||
original copyright holder who places the Program under this License
|
||||
may add an explicit geographical distribution limitation excluding
|
||||
those countries, so that distribution is permitted only in or among
|
||||
countries not thus excluded. In such case, this License incorporates
|
||||
the limitation as if written in the body of this License.
|
||||
|
||||
9. The Free Software Foundation may publish revised and/or new versions
|
||||
of the 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 a version number of this License which applies to it and "any
|
||||
later version", you have the option of following the terms and conditions
|
||||
either of that version or of any later version published by the Free
|
||||
Software Foundation. If the Program does not specify a version number of
|
||||
this License, you may choose any version ever published by the Free Software
|
||||
Foundation.
|
||||
|
||||
10. If you wish to incorporate parts of the Program into other free
|
||||
programs whose distribution conditions are different, write to the author
|
||||
to ask for permission. For software which is copyrighted by the Free
|
||||
Software Foundation, write to the Free Software Foundation; we sometimes
|
||||
make exceptions for this. Our decision will be guided by the two goals
|
||||
of preserving the free status of all derivatives of our free software and
|
||||
of promoting the sharing and reuse of software generally.
|
||||
|
||||
NO WARRANTY
|
||||
|
||||
11. BECAUSE THE PROGRAM IS LICENSED FREE OF CHARGE, 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.
|
||||
|
||||
12. IN NO EVENT UNLESS REQUIRED BY APPLICABLE LAW OR AGREED TO IN WRITING
|
||||
WILL ANY COPYRIGHT HOLDER, OR ANY OTHER PARTY WHO MAY MODIFY AND/OR
|
||||
REDISTRIBUTE 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.
|
||||
|
||||
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
|
||||
convey the exclusion of warranty; and each file should have at least
|
||||
the "copyright" line and a pointer to where the full notice is found.
|
||||
|
||||
<one line to give the program's name and a brief idea of what it does.>
|
||||
Copyright (C) 19yy <name of author>
|
||||
|
||||
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 2 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, write to the Free Software
|
||||
Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
|
||||
|
||||
|
||||
Also add information on how to contact you by electronic and paper mail.
|
||||
|
||||
If the program is interactive, make it output a short notice like this
|
||||
when it starts in an interactive mode:
|
||||
|
||||
Gnomovision version 69, Copyright (C) 19yy name of author
|
||||
Gnomovision 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, the commands you use may
|
||||
be called something other than `show w' and `show c'; they could even be
|
||||
mouse-clicks or menu items--whatever suits your program.
|
||||
|
||||
You should also get your employer (if you work as a programmer) or your
|
||||
school, if any, to sign a "copyright disclaimer" for the program, if
|
||||
necessary. Here is a sample; alter the names:
|
||||
|
||||
Yoyodyne, Inc., hereby disclaims all copyright interest in the program
|
||||
`Gnomovision' (which makes passes at compilers) written by James Hacker.
|
||||
|
||||
<signature of Ty Coon>, 1 April 1989
|
||||
Ty Coon, President of Vice
|
||||
|
||||
This 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 Library General
|
||||
Public License instead of this License.
|
16
mathmech/statgen/INSTALL
Normal file
16
mathmech/statgen/INSTALL
Normal file
@ -0,0 +1,16 @@
|
||||
CMakeFlags:
|
||||
-DCMAKE_INSTALL_PREFIX= - install prefix (default is '/usr/local')
|
||||
-DADD_INCLUDE=1 - install include files (default is disable)
|
||||
-DADD_DOCS=1 - install documentation (default is disable)
|
||||
-DWITH_DEBUG_MODE=1 - compile with flag '-g' (default is disable)
|
||||
-DMM_PREFIX - prefix for mm components (test flag)
|
||||
|
||||
Install for Linux:
|
||||
mkdir build && cd build
|
||||
cmake -DCMAKE_INSTALL_PREFIX=/usr -DCMAKE_BUILD_TYPE=Release ../
|
||||
make
|
||||
make install
|
||||
Install for Windows:
|
||||
create project file using 'cmake'
|
||||
compile project
|
||||
You may also download compiled executable file for Win_x86.
|
20
mathmech/statgen/README
Normal file
20
mathmech/statgen/README
Normal file
@ -0,0 +1,20 @@
|
||||
mm_statgen - program that analyzes molecular dynamic trajectories using topological analysis
|
||||
Version: 1.1.1
|
||||
License: GPL
|
||||
|
||||
Usage:
|
||||
mm_statgen -i INPUT -s FIRST,LAST -c X,Y,Z -a ... -r ... -o OUTPUT [ -g DEPTH ]
|
||||
[ -l LOGFILE ] [ -q ] [ -h ]
|
||||
|
||||
Parametrs:
|
||||
-i - mask of input files
|
||||
-s - trajectory steps (integer)
|
||||
-c - cell size (float), A
|
||||
-a - atom types (integer). Format: 'ATOM1' or 'ATOM1,ATOM2' or etc
|
||||
-r - criteria (float), A. Format: '0-0:2.4,0-1:3.0' means 0-0-interaction
|
||||
(<2.4 A) and 0-1 (<3.0) are needed. This flag can be used multiple times
|
||||
-o - output file name
|
||||
-g - check graph isomorphism. DEPTH is max depth for check cycles (>= 3)
|
||||
-l - log enable
|
||||
-q - quiet enable
|
||||
-h - show this help and exit
|
21
mathmech/statgen/src/CMakeLists.txt
Normal file
21
mathmech/statgen/src/CMakeLists.txt
Normal file
@ -0,0 +1,21 @@
|
||||
# set files
|
||||
file (GLOB SOURCES *.c)
|
||||
file (GLOB HEADERS *.h)
|
||||
|
||||
# set library
|
||||
if (CMAKE_COMPILER_IS_GNUCXX)
|
||||
set (ADDITIONAL_LIB m)
|
||||
else ()
|
||||
set (ADDITIONAL_LIB)
|
||||
endif ()
|
||||
|
||||
# message
|
||||
message (STATUS "${PROJECT} SOURCES: ${SOURCES}")
|
||||
message (STATUS "${PROJECT} HEADERS: ${HEADERS}")
|
||||
|
||||
# link libraries and compile
|
||||
add_executable (${MM_PREFIX}${PROJECT} ${SOURCES} ${HEADERS})
|
||||
target_link_libraries (${MM_PREFIX}${PROJECT} ${ADDITIONAL_LIB} ${LIBRARIES})
|
||||
|
||||
# install properties
|
||||
install (TARGETS ${MM_PREFIX}${PROJECT} DESTINATION bin)
|
194
mathmech/statgen/src/add_main.c
Normal file
194
mathmech/statgen/src/add_main.c
Normal file
@ -0,0 +1,194 @@
|
||||
/**
|
||||
* @file
|
||||
*/
|
||||
|
||||
#include <stdio.h>
|
||||
|
||||
#include <mathmech/messages.h>
|
||||
|
||||
|
||||
/**
|
||||
* @fn error_checking
|
||||
*/
|
||||
int error_checking (const float *cell, const int from, const char *input,
|
||||
const int max_depth, const int num_of_inter, const char *output,
|
||||
const int to, const int type_inter)
|
||||
/**
|
||||
* @brief function that checks errors in input variables
|
||||
* @code
|
||||
* error_checking (cell, from, input, max_depth, num_of_inter, output, to,
|
||||
* type_inter);
|
||||
* @endcode
|
||||
*
|
||||
* @param cell massive of cell size
|
||||
* @param from first trajectory step
|
||||
* @param input mask of trajectory files
|
||||
* @param max_depth max depth for check cycles in graph analyze
|
||||
* @param num_of_inter number of different interactions
|
||||
* @param output output file name
|
||||
* @param to last trajectory step
|
||||
* @param type_inter number of atoms for interactions
|
||||
*
|
||||
* @return 11 - error in 'type_inter'
|
||||
* @return 12 - error in 'cell'
|
||||
* @return 13 - error in 'to' or 'from'
|
||||
* @return 14 - error in 'num_of_inter'
|
||||
* @return 15 - error in 'input'
|
||||
* @return 16 - error in 'output'
|
||||
* @return 19 - error in 'max_depth'
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
{
|
||||
if ((type_inter == 0) || (type_inter > 4))
|
||||
return 11;
|
||||
if ((cell[0] == 0.0) || (cell[1] == 0.0) || (cell[2] == 0.0))
|
||||
return 12;
|
||||
if ((to == -1) || (from == -1))
|
||||
return 13;
|
||||
if (num_of_inter == 0)
|
||||
return 14;
|
||||
if (input[0] == '#')
|
||||
return 15;
|
||||
if (output[0] == '#')
|
||||
return 16;
|
||||
if ((max_depth < 3) && (max_depth != 0))
|
||||
return 19;
|
||||
|
||||
return 0;
|
||||
}
|
||||
|
||||
|
||||
/**
|
||||
* @fn printing_head
|
||||
*/
|
||||
int printing_head (const char *output, const int log, const int quiet,
|
||||
const char *input, const int from, const int to, const float *cell,
|
||||
const int type_inter, const int *label_atom,
|
||||
const int num_of_inter, const float *crit, const int max_depth)
|
||||
/**
|
||||
* @brief function that prints header in output file
|
||||
* @code
|
||||
* printing_head (output, log, quiet, input, from, to, cell, type_inter, label_atom,
|
||||
* num_of_inter, crit, max_depth);
|
||||
* @endcode
|
||||
*
|
||||
* @param output output file nams
|
||||
* @param log status of log-mode
|
||||
* @param quiet status of quiet-mode
|
||||
* @param input mask of trajectory files
|
||||
* @param from first trajectory step
|
||||
* @param to last trajectory step
|
||||
* @param cell massive of cell size
|
||||
* @param type_inter number of atoms for interactions
|
||||
* @param label_atom massive of atom types for interactions
|
||||
* @param num_of_inter number of different interactions
|
||||
* @param crit massive of criteria
|
||||
* @param max_depth maximum depth for check cycles in graph analyze
|
||||
*
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
{
|
||||
int i, j;
|
||||
FILE *f_out;
|
||||
|
||||
f_out = fopen (output, "w");
|
||||
fprintf (f_out, "statgen ::: V.1.1.1\n\n");
|
||||
fprintf (f_out, "CONFIGURATION\n");
|
||||
|
||||
fprintf (f_out, "LOG=%i\nQUIET=%i\n", log, quiet);
|
||||
fprintf (f_out, "MASK=%s\nFIRST=%i\nLAST=%i\n", input, from, to);
|
||||
fprintf (f_out, "CELL=%.4f,%.4f,%.4f\n", cell[0], cell[1], cell[2]);
|
||||
fprintf (f_out, "ATOMS=%i", label_atom[0]);
|
||||
for (i=1; i<type_inter; i++)
|
||||
fprintf (f_out, ",%i", label_atom[i]);
|
||||
fprintf (f_out, "\n");
|
||||
for (i=0; i<num_of_inter; i++)
|
||||
{
|
||||
fprintf (f_out, "INTERACTION=");
|
||||
for (j=0; j<16; j++)
|
||||
if ((crit[16*i+j] != 0.0) &&
|
||||
((j != 4) && (j != 8) && (j != 9) && (j != 12) && (j != 13) && (j != 14)))
|
||||
fprintf (f_out, "%i-%i:%4.2f,", j/4, j%4, crit[16*i+j]);
|
||||
fprintf (f_out, "\n");
|
||||
}
|
||||
fprintf (f_out, "ISOMORPHISM=%i\n", max_depth);
|
||||
|
||||
fprintf (f_out, "END\n\n");
|
||||
fclose (f_out);
|
||||
|
||||
return 0;
|
||||
}
|
||||
|
||||
|
||||
/**
|
||||
* @fn print_message
|
||||
*/
|
||||
int print_message (const int quiet, FILE *std_output, const int log, FILE *f_log,
|
||||
const int mode, const char *str)
|
||||
/**
|
||||
* @brief function that prints message in log and stdout
|
||||
* @code
|
||||
* print_message (quiet, stdout, log, f_log, 0, str);
|
||||
* @endcode
|
||||
*
|
||||
* @param quiet status of quiet-mode
|
||||
* @param std_output stdout
|
||||
* @param log status of log-mode
|
||||
* @param f_log log file
|
||||
* @param mode number of message in "messages.c"
|
||||
* @param str additional text in message
|
||||
*
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
{
|
||||
if ((quiet != 1) && (std_output != stderr))
|
||||
message (0, mode, str, std_output);
|
||||
if (log == 1)
|
||||
message (1, mode, str, f_log);
|
||||
|
||||
return 0;
|
||||
}
|
||||
|
||||
|
||||
/**
|
||||
* @fn set_defaults
|
||||
*/
|
||||
int set_defaults (float *cell, int *from, char *input, int *log, int *max_depth,
|
||||
int *num_of_inter, char *output, int *to, int *type_inter, int *quiet)
|
||||
/**
|
||||
* @brief function that sets default values of variables
|
||||
* @code
|
||||
* set_defaults (cell, &from, input, &log, &max_depth, &num_of_inter, output, &to,
|
||||
* &type_inter, &quiet);
|
||||
* @endcode
|
||||
*
|
||||
* @param cell massive of cell size
|
||||
* @param from first trajectory step
|
||||
* @param input mask of trajectory files
|
||||
* @param log status of log-mode
|
||||
* @param max_depth maximum depth for check cycles in graph analyze
|
||||
* @param num_of_inter number of different interactions
|
||||
* @param output output file name
|
||||
* @param to last trajectory step
|
||||
* @param type_inter number of atoms for interactions
|
||||
* @param quiet status of quiet-mode
|
||||
*
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
{
|
||||
int i;
|
||||
|
||||
for (i=0; i<3; i++)
|
||||
cell[i] = 0.0;
|
||||
*from = -1;
|
||||
input[0] = '#';
|
||||
*log = 0;
|
||||
*max_depth = 0;
|
||||
*num_of_inter = 0;
|
||||
output[0] = '#';
|
||||
*to = -1;
|
||||
*type_inter = 0;
|
||||
*quiet = 0;
|
||||
|
||||
return 0;
|
||||
}
|
30
mathmech/statgen/src/add_main.h
Normal file
30
mathmech/statgen/src/add_main.h
Normal file
@ -0,0 +1,30 @@
|
||||
/**
|
||||
* @file
|
||||
*/
|
||||
|
||||
#ifndef ADD_MAIN_H
|
||||
#define ADD_MAIN_H
|
||||
|
||||
/**
|
||||
* @fn error_checking
|
||||
*/
|
||||
/**
|
||||
* @fn printing_head
|
||||
*/
|
||||
/**
|
||||
* @fn print_message
|
||||
*/
|
||||
/**
|
||||
* @fn set_defaults
|
||||
*/
|
||||
|
||||
int error_checking (const float *, const int, const char *, const int, const int,
|
||||
const char *, const int, const int);
|
||||
int printing_head (const char *, const int, const int, const char *, const int,
|
||||
const int, const float *, const int, const int *, const int,
|
||||
const float *, const int);
|
||||
int print_message (const int, FILE *, const int, FILE *, const int, const char *);
|
||||
int set_defaults (float *, int *, char *, int *, int *, int *, char *, int *,
|
||||
int *, int *);
|
||||
|
||||
#endif /* ADD_MAIN_H */
|
390
mathmech/statgen/src/main.c
Normal file
390
mathmech/statgen/src/main.c
Normal file
@ -0,0 +1,390 @@
|
||||
/**
|
||||
* @file
|
||||
*/
|
||||
|
||||
#include <math.h>
|
||||
#include <stdio.h>
|
||||
#include <stdlib.h>
|
||||
#include <string.h>
|
||||
#include <time.h>
|
||||
|
||||
#include "add_main.h"
|
||||
#include <mathmech/coords.h>
|
||||
#include <mathmech/messages.h>
|
||||
#include <mathmech/stat_print.h>
|
||||
#include <mathmech/stat_select.h>
|
||||
#include <mathmech/stat_sort.h>
|
||||
#include <mathmech/summary_stat.h>
|
||||
|
||||
|
||||
/**
|
||||
* @fn main
|
||||
*/
|
||||
int main (int argc, char *argv[])
|
||||
/**
|
||||
* @return 1 - error in error_checking
|
||||
* @return 2 - input file does not exist
|
||||
* @return 3 - memory error
|
||||
* @return 4 - unknown flag
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
{
|
||||
char filename[256], tmp_str[2048];
|
||||
int error, i, index, j, label[2];
|
||||
float label_fl;
|
||||
FILE *f_inp, *f_log;
|
||||
|
||||
char input[256], logfile[256], output[256];
|
||||
float cell[3], *coords, *crit;
|
||||
int *agl, *connect, from, *label_atom, *label_mol, log, max_depth, num_atoms,
|
||||
num_mol, *num_mol_agl, num_of_inter, *stat, *stat_all, step, to,
|
||||
*true_label_mol, *type_agl, *type_atoms, type_inter, quiet;
|
||||
|
||||
/* input mask of trajectory files
|
||||
* logfile log file name
|
||||
* output output file name
|
||||
*
|
||||
* cell massive of cell size
|
||||
* coords massive of coordinates
|
||||
* crit massive of criteria
|
||||
*
|
||||
* agl massive of agglomerates
|
||||
* connect connectivity graph for all molecules
|
||||
* from first trajectory step
|
||||
* label_atom massive of atom types for interactions
|
||||
* label_mol massive of numbers of molecule for atoms
|
||||
* log status of log-mode
|
||||
* max_depth maximum depth for check cycles in graph analyze
|
||||
* num_atoms number of atoms
|
||||
* num_mol number of molecules
|
||||
* num_mol_agl massive of number of molecules in agglomerates
|
||||
* num_of_inter number of different interactions
|
||||
* stat massive of statistic
|
||||
* stat_all massive of summary statistic
|
||||
* step $(to - from + 1)
|
||||
* to last trajectory step
|
||||
* true_label_mol massive of true numbers of molecule for atoms
|
||||
* type_agl massive of number of agglomerate types
|
||||
* type_atoms massive of atom types
|
||||
* type_inter number of atoms for interactions
|
||||
* quiet status of quiet-mode
|
||||
*/
|
||||
|
||||
set_defaults (cell, &from, input, &log, &max_depth, &num_of_inter, output, &to,
|
||||
&type_inter, &quiet);
|
||||
|
||||
// reading number of interactions
|
||||
for (i=1; i<argc; i++)
|
||||
if ((argv[i][0] == '-') && (argv[i][1] == 'r') && (argv[i][2] == '\0'))
|
||||
num_of_inter++;
|
||||
if (num_of_inter > 0)
|
||||
{
|
||||
crit = (float *) malloc ( 16 * num_of_inter * sizeof (float));
|
||||
if (crit == NULL)
|
||||
return 3;
|
||||
for (i=0; i<16*num_of_inter; i++)
|
||||
crit[i] = 0.0;
|
||||
num_of_inter = 0;
|
||||
}
|
||||
|
||||
// reading arguments
|
||||
for (i=1; i<argc; i++)
|
||||
{
|
||||
if ((argv[i][0] == '-') && (argv[i][1] == 'h') && (argv[i][2] == '\0'))
|
||||
{
|
||||
sprintf (tmp_str, " mm_statgen\n");
|
||||
sprintf (tmp_str, "%sProgram for analyze molecular dynamic trajectories\n", tmp_str);
|
||||
sprintf (tmp_str, "%sVersion : 1.1.1 License : GPL\n", tmp_str);
|
||||
sprintf (tmp_str, "%s Evgeniy Alekseev aka arcanis\n", tmp_str);
|
||||
sprintf (tmp_str, "%s E-mail : esalexeev@gmail.com\n\n", tmp_str);
|
||||
sprintf (tmp_str, "%sUsage:\n", tmp_str);
|
||||
sprintf (tmp_str, "%smm_statgen -i INPUT -s FIRST,LAST -c X,Y,Z -a ... -r ... -o OUTPUT [ -g DEPTH ]\n", tmp_str);
|
||||
sprintf (tmp_str, "%s [ -l LOGFILE ] [ -q ] [ -h ]\n\n", tmp_str);
|
||||
sprintf (tmp_str, "%sParametrs:\n", tmp_str);
|
||||
sprintf (tmp_str, "%s -i - mask of input files\n", tmp_str);
|
||||
sprintf (tmp_str, "%s -s - trajectory steps (integer)\n", tmp_str);
|
||||
sprintf (tmp_str, "%s -c - cell size (float), A\n", tmp_str);
|
||||
sprintf (tmp_str, "%s -a - atom types (integer). Format: 'ATOM1' or 'ATOM1,ATOM2' or etc\n", tmp_str);
|
||||
sprintf (tmp_str, "%s -r - criteria (float), A. Format: '0-0:2.4,0-1:3.0' means 0-0-interaction\n", tmp_str);
|
||||
sprintf (tmp_str, "%s (<2.4 A) and 0-1 (<3.0) are needed. This flag can be used multiple times\n", tmp_str);
|
||||
sprintf (tmp_str, "%s -o - output file name\n", tmp_str);
|
||||
sprintf (tmp_str, "%s -g - check graph isomorphism. DEPTH is max depth for check cycles (>= 3)\n", tmp_str);
|
||||
sprintf (tmp_str, "%s -l - log enable\n", tmp_str);
|
||||
sprintf (tmp_str, "%s -q - quiet enable\n", tmp_str);
|
||||
sprintf (tmp_str, "%s -h - show this help and exit\n", tmp_str);
|
||||
fputs (tmp_str, stdout);
|
||||
return 0;
|
||||
}
|
||||
else if ((argv[i][0] == '-') && (argv[i][1] == 'i') && (argv[i][2] == '\0'))
|
||||
// mask of input files
|
||||
{
|
||||
strcpy (input, argv[i+1]);
|
||||
i++;
|
||||
}
|
||||
else if ((argv[i][0] == '-') && (argv[i][1] == 's') && (argv[i][2] == '\0'))
|
||||
// steps
|
||||
{
|
||||
sscanf (argv[i+1], "%i,%i", &from, &to);
|
||||
if (from > to)
|
||||
{
|
||||
to += from;
|
||||
from = to - from;
|
||||
to -= from;
|
||||
}
|
||||
step = to - from + 1;
|
||||
i++;
|
||||
}
|
||||
else if ((argv[i][0] == '-') && (argv[i][1] == 'c') && (argv[i][2] == '\0'))
|
||||
// cell size
|
||||
{
|
||||
sscanf (argv[i+1], "%f,%f,%f", &cell[0], &cell[1], &cell[2]);
|
||||
i++;
|
||||
}
|
||||
else if ((argv[i][0] == '-') && (argv[i][1] == 'a') && (argv[i][2] == '\0'))
|
||||
// atom types
|
||||
{
|
||||
type_inter = 1;
|
||||
for (j=0; j<strlen(argv[i+1]); j++)
|
||||
if (argv[i+1][j] == ',')
|
||||
type_inter++;
|
||||
|
||||
label_atom = (int *) malloc (type_inter * sizeof (int));
|
||||
if (label_atom == NULL)
|
||||
return 1;
|
||||
switch (type_inter)
|
||||
{
|
||||
case 1:
|
||||
sscanf (argv[i+1], "%i", &label_atom[0]);
|
||||
break;
|
||||
case 2:
|
||||
sscanf (argv[i+1], "%i,%i", &label_atom[0], &label_atom[1]);
|
||||
break;
|
||||
case 3:
|
||||
sscanf (argv[i+1], "%i,%i,%i", &label_atom[0], &label_atom[1], &label_atom[2]);
|
||||
break;
|
||||
case 4:
|
||||
sscanf (argv[i+1], "%i,%i,%i,%i", &label_atom[0], &label_atom[1], &label_atom[2], &label_atom[3]);
|
||||
break;
|
||||
}
|
||||
|
||||
i++;
|
||||
}
|
||||
else if ((argv[i][0] == '-') && (argv[i][1] == 'r') && (argv[i][2] == '\0'))
|
||||
// criteria
|
||||
{
|
||||
index = 0;
|
||||
sscanf (&argv[i+1][index], "%i-%i:%f%s", &label[0], &label[1], &label_fl, tmp_str);
|
||||
crit[16*num_of_inter+4*label[0]+label[1]] = label_fl;
|
||||
crit[16*num_of_inter+4*label[1]+label[0]] = label_fl;
|
||||
for (j=index; j<strlen(argv[i+1]); j++)
|
||||
if (argv[i+1][j] == ',')
|
||||
{
|
||||
index = j+1;
|
||||
sscanf (&argv[i+1][index], "%i-%i:%f%s", &label[0], &label[1], &label_fl, tmp_str);
|
||||
crit[16*num_of_inter+4*label[0]+label[1]] = label_fl;
|
||||
crit[16*num_of_inter+4*label[1]+label[0]] = label_fl;
|
||||
}
|
||||
|
||||
num_of_inter++;
|
||||
i++;
|
||||
}
|
||||
else if ((argv[i][0] == '-') && (argv[i][1] == 'o') && (argv[i][2] == '\0'))
|
||||
// output file
|
||||
{
|
||||
strcpy (output, argv[i+1]);
|
||||
i++;
|
||||
}
|
||||
else if ((argv[i][0] == '-') && (argv[i][1] == 'g') && (argv[i][2] == '\0'))
|
||||
// graph isomorphism scan
|
||||
{
|
||||
sscanf (argv[i+1], "%i", &max_depth);
|
||||
i++;
|
||||
}
|
||||
else if ((argv[i][0] == '-') && (argv[i][1] == 'l') && (argv[i][2] == '\0'))
|
||||
// log mode
|
||||
{
|
||||
log = 1;
|
||||
strcpy (logfile, argv[i+1]);
|
||||
i++;
|
||||
}
|
||||
else if ((argv[i][0] == '-') && (argv[i][1] == 'q') && (argv[i][2] == '\0'))
|
||||
// quiet mode
|
||||
{
|
||||
quiet = 1;
|
||||
}
|
||||
else
|
||||
// unknown flag
|
||||
{
|
||||
return 4;
|
||||
}
|
||||
}
|
||||
|
||||
if (log == 1)
|
||||
f_log = fopen (logfile, "w");
|
||||
|
||||
print_message (quiet, stdout, log, f_log, 0, argv[0]);
|
||||
print_message (quiet, stdout, log, f_log, 1, argv[0]);
|
||||
|
||||
// error checking
|
||||
error = error_checking (cell, from, input, max_depth, num_of_inter, output, to,
|
||||
type_inter);
|
||||
if (error != 0)
|
||||
{
|
||||
print_message (quiet, stderr, log, f_log, 17, argv[0]);
|
||||
return 1;
|
||||
}
|
||||
|
||||
print_message (quiet, stdout, log, f_log, 2, argv[0]);
|
||||
|
||||
// processing
|
||||
// initial variables
|
||||
sprintf (filename, "%s.%03i", input, from);
|
||||
print_message (quiet, stdout, log, f_log, 3, filename);
|
||||
f_inp = fopen (filename, "r");
|
||||
if (f_inp == NULL)
|
||||
{
|
||||
print_message (quiet, stderr, log, f_log, 18, filename);
|
||||
return 2;
|
||||
}
|
||||
fscanf (f_inp, "%i", &num_atoms);
|
||||
fclose (f_inp);
|
||||
coords = (float *) malloc (3 * 8 * num_atoms * sizeof (float));
|
||||
label_mol = (int *) malloc (8 * num_atoms * sizeof (int));
|
||||
true_label_mol = (int *) malloc (num_atoms * sizeof (int));
|
||||
type_agl = (int *) malloc ((max_depth + 2) * sizeof (int));
|
||||
type_atoms = (int *) malloc (8 * num_atoms * sizeof (int));
|
||||
// temporary declaration of variables
|
||||
agl = (int *) malloc (2 * 2 * sizeof (int));
|
||||
connect = (int *) malloc (2 * 2 * sizeof (int));
|
||||
num_mol_agl = (int *) malloc (2 * sizeof (int));
|
||||
stat = (int *) malloc (2 * sizeof (int));
|
||||
stat_all = (int *) malloc (2 * sizeof (int));
|
||||
// error checking
|
||||
if ((coords == NULL) ||
|
||||
(label_mol == NULL) ||
|
||||
(true_label_mol == NULL) ||
|
||||
(type_agl == NULL) ||
|
||||
(type_atoms == NULL) ||
|
||||
(agl == NULL) ||
|
||||
(connect == NULL) ||
|
||||
(num_mol_agl == NULL) ||
|
||||
(stat == NULL) ||
|
||||
(stat_all == NULL))
|
||||
{
|
||||
print_message (quiet, stderr, log, f_log, 19, argv[0]);
|
||||
return 3;
|
||||
}
|
||||
// set type_agl to zero
|
||||
for (i=0; i<max_depth+2; i++)
|
||||
type_agl[i] = 0;
|
||||
sprintf (tmp_str, "%6cOutput file: '%s';\n%6cLog: %i;\n%6cQuiet: %i;\n\
|
||||
%6cMask: %s;\n%6cFirst step: %i;\n%6cLast step: %i;\n%6cCell size: %.4f, %.4f, %.4f;\n\
|
||||
%6cSelect atoms: %i", ' ', output, ' ', log, ' ', quiet, ' ', input, ' ', from,
|
||||
' ' , to, ' ', cell[0], cell[1], cell[2], ' ' , label_atom[0]);
|
||||
for (i=1; i<type_inter; i++)
|
||||
sprintf (tmp_str, "%s,%i", tmp_str, label_atom[i]);
|
||||
sprintf (tmp_str, "%s;\n", tmp_str);
|
||||
for (i=0; i<num_of_inter; i++)
|
||||
{
|
||||
sprintf (tmp_str, "%s%6cInteraction: ", tmp_str, ' ');
|
||||
for (j=0; j<16; j++)
|
||||
if ((crit[16*i+j] != 0.0) &&
|
||||
((j != 4) && (j != 8) && (j != 9) && (j != 12) && (j != 13) && (j != 14)))
|
||||
sprintf (tmp_str, "%s%i-%i:%4.2f,", tmp_str, j/4, j%4, crit[16*i+j]);
|
||||
sprintf (tmp_str, "%s;\n", tmp_str);
|
||||
}
|
||||
sprintf (tmp_str, "%s%6cIsomorphism check: %i\n", tmp_str, ' ', max_depth);
|
||||
print_message (quiet, stdout, log, f_log, 5, tmp_str);
|
||||
|
||||
// head
|
||||
printing_head (output, log, quiet, input, from, to, cell, type_inter, label_atom,
|
||||
num_of_inter, crit, max_depth);
|
||||
|
||||
// main cycle
|
||||
print_message (quiet, stdout, log, f_log, 6, argv[0]);
|
||||
for (i=from; i<to+1; i++)
|
||||
{
|
||||
// reading coordinates
|
||||
sprintf (filename, "%s.%03i", input, i);
|
||||
print_message (quiet, stdout, log, f_log, 7, filename);
|
||||
error = reading_coords (0, filename, type_inter, label_atom, cell, &num_mol,
|
||||
&num_atoms, true_label_mol, label_mol, type_atoms,
|
||||
coords, tmp_str);
|
||||
if (error == 0)
|
||||
{
|
||||
sprintf (tmp_str, "%6cNumber of molecules: %i; %6cNumber of atoms: %i\n",
|
||||
' ', num_mol, ' ', num_atoms);
|
||||
print_message (quiet, stdout, log, f_log, 8, tmp_str);
|
||||
}
|
||||
|
||||
// resize dynamic arrays
|
||||
agl = (int *) realloc (agl, num_mol * num_mol * sizeof (int));
|
||||
connect = (int *) realloc (connect, num_mol * num_mol * sizeof (int));
|
||||
num_mol_agl = (int *) realloc (num_mol_agl, num_mol * sizeof (int));
|
||||
stat = (int *) realloc (stat, num_mol * sizeof (int));
|
||||
if (i == from)
|
||||
{
|
||||
stat_all = (int *) realloc (stat_all, num_mol * sizeof (int));
|
||||
for (j=0; j<num_mol; j++)
|
||||
stat_all[j] = 0;
|
||||
}
|
||||
// error checking
|
||||
if ((agl == NULL) ||
|
||||
(connect == NULL) ||
|
||||
(num_mol_agl == NULL) ||
|
||||
(stat == NULL) ||
|
||||
(stat_all == NULL))
|
||||
{
|
||||
print_message (quiet, stderr, log, f_log, 19, argv[0]);
|
||||
return 3;
|
||||
}
|
||||
print_message (quiet, stdout, log, f_log, 9, argv[0]);
|
||||
|
||||
// analyze
|
||||
if (error == 0)
|
||||
{
|
||||
error = 1;
|
||||
error = create_matrix (num_mol, num_atoms, label_mol, type_atoms, coords,
|
||||
num_of_inter, crit, connect);
|
||||
}
|
||||
if (error == 0)
|
||||
{
|
||||
print_message (quiet, stdout, log, f_log, 10, argv[0]);
|
||||
error = 1;
|
||||
error = proc_matrix (num_mol, connect, num_mol_agl, agl, stat, stat_all);
|
||||
}
|
||||
if (error == 0)
|
||||
{
|
||||
print_message (quiet, stdout, log, f_log, 11, argv[0]);
|
||||
error = printing_agl (filename, output, connect, num_mol, true_label_mol,
|
||||
num_mol_agl, agl, stat, max_depth, type_agl);
|
||||
}
|
||||
if (error == 0)
|
||||
print_message (quiet, stdout, log, f_log, 12, output);
|
||||
}
|
||||
|
||||
print_message (quiet, stdout, log, f_log, 13, argv[0]);
|
||||
print_message (quiet, stdout, log, f_log, 14, output);
|
||||
// tail
|
||||
summary_statistic (output, step, num_mol, max_depth, type_agl, stat_all);
|
||||
|
||||
print_message (quiet, stdout, log, f_log, 15, argv[0]);
|
||||
// free memory
|
||||
free (agl);
|
||||
free (connect);
|
||||
free (coords);
|
||||
free (crit);
|
||||
free (label_mol);
|
||||
free (num_mol_agl);
|
||||
free (stat);
|
||||
free (stat_all);
|
||||
free (true_label_mol);
|
||||
free (type_agl);
|
||||
free (type_atoms);
|
||||
|
||||
print_message (quiet, stdout, log, f_log, 16, argv[0]);
|
||||
|
||||
if (log == 1)
|
||||
fclose (f_log);
|
||||
return 0;
|
||||
}
|
33
mathmech/statgen/statgen.cmake
Normal file
33
mathmech/statgen/statgen.cmake
Normal file
@ -0,0 +1,33 @@
|
||||
# set directories
|
||||
set (PROJECT_BINARY_DIR bin)
|
||||
set (PROJECT_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/src)
|
||||
set (PROJECT_INCLUDE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/include)
|
||||
set (PROJECT_LIB_DIR ${CMAKE_CURRENT_SOURCE_DIR}/lib)
|
||||
|
||||
# include_path
|
||||
include_directories (${PROJECT_INCLUDE_DIR}
|
||||
${PROJECT_SOURCE_DIR})
|
||||
|
||||
# library path
|
||||
link_directories (${PROJECT_LIB_DIR})
|
||||
# executable path
|
||||
set (EXECUTABLE_OUTPUT_PATH ${PROJECT_BINARY_DIR})
|
||||
|
||||
# verbose
|
||||
set (CMAKE_VERBOSE_MAKEFILE ON)
|
||||
|
||||
# flags
|
||||
if ( WITH_DEBUG_MODE )
|
||||
add_definitions ( -DDEBUG_MODE=1 )
|
||||
endif ()
|
||||
if ( CMAKE_COMPILER_IS_GNUCXX )
|
||||
set (ADD_CXX_FLAGS "-Wall")
|
||||
set (CMAKE_CXX_FLAGS "-O0 ${ADD_CXX_FLAGS}")
|
||||
set (CMAKE_CXX_FLAGS_DEBUG "-g -O0")
|
||||
set (CMAKE_CXX_FLAGS_RELEASE "-O3 -DNDEBUG")
|
||||
elseif ( MSVC )
|
||||
set (ADD_CXX_FLAGS "/W4")
|
||||
set (CMAKE_CXX_FLAGS "${ADD_CXX_FLAGS}")
|
||||
else ()
|
||||
message ("Unknown compiler")
|
||||
endif ()
|
Reference in New Issue
Block a user