arcanis/moldyn
1
0
Fork 0
mirror of https://github.com/arcan1s/moldyn.git synced 2025-06-28 06:41:42 +00:00
Code Issues Projects Releases Wiki Activity

Release mm_trj2pdb-1.0.1

Browse Source
This commit is contained in:
arcan1s
2013-08-05 06:42:23 +04:00
parent 38bb73d4f1
commit 9b4390f452
20 changed files with 3331 additions and 1 deletions
Download Patch File Download Diff File Expand all files Collapse all files

2
mm_trj/src/read_gmx.c
View File

@ -15,7 +15,7 @@ int translate_coords (const float coords, const float cell, float *trans)
/**
* @brief funtion that translates coordinate
* @code
*
* translate_coords (coords[3*i+j], cell[j], trans);
* @endcode
*
* @param coords coordinate

3
mm_trj2pdb/AUTHORS Normal file
View File

@ -0,0 +1,3 @@
Current developers:
Evgeniy Alekseev aka arcanis <esalexeev (at) gmail (dot) com>

32
mm_trj2pdb/CMakeLists.txt Normal file
View File

@ -0,0 +1,32 @@
cmake_minimum_required (VERSION 2.8)
cmake_policy(SET CMP0003 OLD)
cmake_policy(SET CMP0011 NEW)
cmake_policy(SET CMP0015 NEW)
# set project name
set (PROJECT mm_trj2pdb)
# set additional cmake file
include (${PROJECT}.cmake)
# additional options
OPTION (WITH_DEBUG_MODE "Build with debug mode" OFF)
OPTION (ADD_INCLUDE "Add include files" OFF)
# set libraries
set (LIBRARIES)
foreach (LIBRARY ${LIBRARIES})
find_library ("${LIBRARY}_FOUND" ${LIBRARY})
message (STATUS "Check the ${LIBRARY} is installed: " ${${LIBRARY}_FOUND})
if ("${${LIBRARY}_FOUND}" STREQUAL "${LIBRARY}_FOUND-NOTFOUND")
message (STATUS "Adding library sources")
add_subdirectory (../${LIBRARY} lib/${LIBRARY})
endif ()
endforeach ()
# additional targets
set (TARGETS "")
set (HEADERS "")
add_subdirectory (${${PROJECT}_SOURCE_DIR})

341
mm_trj2pdb/COPYING Normal file
View 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.

14
mm_trj2pdb/INSTALL Normal file
View File

@ -0,0 +1,14 @@
CMakeFlags:
-DCMAKE_INSTALL_PREFIX= - install prefix (default is '/usr/local')
-DADD_INCLUDE=1 - install include files (default is disable)
-DWITH_DEBUG_MODE=1 - compile with flag '-g' (default is disable)
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.

13
mm_trj2pdb/README Normal file
View File

@ -0,0 +1,13 @@
mm_trj2pdb - program that creates PDB file from trajetory snapshot
Version: 1.0.1
License: GPL
Usage:
mm_trj2pdb -i FILENAME -o FILEMANE [ -l LOGFILE ] [ -q ] [ -h ]
Parametrs:
-i - input file name
-o - output file name
-l - log enable
-q - quiet enable
-h - show this help and exit

BIN
mm_trj2pdb/logo.png Executable file
View File

Binary file not shown.
Side by Side

After

Width:  |  Height:  |  Size: 3.4 KiB

32
mm_trj2pdb/mm_trj2pdb.cmake Normal file
View File

@ -0,0 +1,32 @@
# set directories
set (${PROJECT}_BINARY_DIR bin)
set (${PROJECT}_SOURCE_DIR src)
set (${PROJECT}_INCLUDE_DIR include)
set (${PROJECT}_LIB_DIR lib)
# include_path
include_directories (${${PROJECT}_INCLUDE_DIR}/${PROJECT}
${${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 ()

1889
mm_trj2pdb/mm_trj2pdb.doxygen Normal file
View File

File diff suppressed because it is too large Load Diff

29
mm_trj2pdb/src/CMakeLists.txt Normal file
View File

@ -0,0 +1,29 @@
set ("${PROJECT}_VERSION_MAJOR" 1)
set ("${PROJECT}_VERSION_MINOR" 0)
set ("${PROJECT}_VERSION_PATCH" 1)
set ("${PROJECT}_VERSION" ${${PROJECT}_VERSION_MAJOR}.${${PROJECT}_VERSION_MINOR}.${${PROJECT}_VERSION_PATCH})
message (STATUS "${PROJECT}: Version ${${PROJECT}_VERSION}")
# set files
aux_source_directory (. SOURCES)
# set library
if (CMAKE_COMPILER_IS_GNUCXX)
set (ADDITIONAL_LIB m)
else ()
set (ADDITIONAL_LIB)
endif()
# message
message (STATUS "SOURCES: ${SOURCES}")
# link libraries and compile
add_executable (${PROJECT} ${SOURCES})
target_link_libraries (${PROJECT} ${ADDITIONAL_LIB})
# install properties
INSTALL (TARGETS ${PROJECT} DESTINATION bin)
if (ADD_INCLUDE)
INSTALL (FILES ${PUBLIC_HEADERS} DESTINATION include/${PROJECT})
endif ()

20
mm_trj2pdb/src/Makefile Normal file
View File

@ -0,0 +1,20 @@
PROJECT=TRJ2PDB
CC=gcc
CFLAGS=-c -Wall -fPIC
LDFLAGS=-lm
SOURCES_DIR=src
SOURCES=main.c add_main.c coords.c messages.c print_struct.c
OBJECTS=$(SOURCES:.c=.o)
EXECUTABLE=mm_trj2pdb
$(PROJECT): $(SOURCES) $(EXECUTABLE)
$(EXECUTABLE): $(OBJECTS)
$(CC) $(LDFLAGS) $(OBJECTS) -o $@
.c.o:
$(CC) $(CFLAGS) $< -o $@
clean:
rm -f *.o test*

93
mm_trj2pdb/src/add_main.c Normal file
View File

@ -0,0 +1,93 @@
/**
* @file
*/
#include <stdio.h>
#include "messages.h"
/**
* @fn error_checking
*/
int error_checking (const const char *input, const char *output)
/**
* @brief function that checks errors in input variables
* @code
* error_checking (input, output);
* @endcode
*
* @param aglinp aglomerate file name
* @param cell massive of cell size
* @param input input file name
* @param output output file name
*
* @return 11 - error in 'input'
* @return 12 - error in 'output'
* @return 0 - exit without errors
*/
{
if (input[0] == '#')
return 11;
if (output[0] == '#')
return 12;
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 (char *input, int *log, char *output, int *quiet)
/**
* @brief function that sets default values of variables
* @code
* set_defaults (input, &log, output, &quiet);
* @endcode
*
* @param input mask of trajectory files
* @param log status of log-mode
* @param output output file name
* @param quiet status of quiet-mode
*
* @return 0 - exit without errors
*/
{
input[0] = '#';
*log = 0;
output[0] = '#';
*quiet = 0;
return 0;
}

22
mm_trj2pdb/src/add_main.h Normal file
View File

@ -0,0 +1,22 @@
/**
* @file
*/
#ifndef ADD_MAIN_H
#define ADD_MAIN_H
/**
* @fn error_checking
*/
/**
* @fn print_message
*/
/**
* @fn set_defaults
*/
int error_checking (const char *, const char *);
int print_message (const int, FILE *, const int, FILE *, const int, const char *);
int set_defaults (char *, int *, char *, int *);
#endif /* ADD_MAIN_H */

354
mm_trj2pdb/src/coords.c Normal file
View File

@ -0,0 +1,354 @@
/**
* @file
*/
#include <stdio.h>
#include <stdlib.h>
/**
* @fn reading_coords
*/
int reading_coords (const int mode, const char *filename, const int type_inter,
const int *label_atom, const float *cell, int *num_mol,
int *num_atoms, int *true_label_mol, int *label_mol,
int *type_atoms, float *coords, char *ch_type_atoms)
/**
* @brief function that reads coordinates from special file format
* @code
* reading_coords (0, filename, type_inter, label_atom, cell, &num_mol, &num_atoms,
* true_label_mol, label_mol, type_atoms, coords, ch_type_atoms);
* @endcode
*
* @param mode mode of reading; '1' is statgen, '2' is envir or
* frad, '3' is agl
* @param filename input file name
* @param type_inter number of needed atoms
* (number of needed molecules)
* @param label_atom massive of needed atom types
* (massive of needed molecules)
* @param cell massive of cell size
* @param num_mol number of molecules
* @param num_atoms number of atoms
* @param true_label_mol massive of true numbers of molecule for atoms
* @param label_mol massive of numbers of molecule for atoms
* @param type_atoms massive of atom types
* @param coords massive of coordinates
* @param ch_type_atoms massive of char atom types
*
* @return 1 - file $filename does not exist
* @return 2 - unknown mode
* @return 0 - exit without errors
*/
{
char at_symb[32], file_string[256];
int atoms, cur_at_num, cur_at_type, cur_mol, i, j, tr_num_atoms, ref_mol, x, y;
float cur_coords[3], *not_tr_coords, ref[3];
FILE *inp;
/* cur_* temp variables
* at_symb temp variable
* file_string temp string variable
* atoms total number of atoms in system
* tr_num_atoms number of translated atoms (must be 8*num_atoms)
* ref_mol number of molecule for reference in translation
* not_tr_coords massive of not translated coordinates
* ref massive of coordinates of reference molecule
* inp input file
*/
/// <b>Work blocks</b>
*num_atoms = 0;
*num_mol = 0;
/// <pre> reading file </pre>
inp = fopen (filename, "r");
if (inp == NULL)
return 1;
ref_mol = -1;
fscanf (inp, "%i", &atoms);
not_tr_coords = (float *) malloc (3 * atoms * sizeof (float));
fgets (file_string, 256, inp);
for (i=0; i<atoms; i++)
{
fgets (file_string, 256, inp);
sscanf (file_string, "%i%s%f%f%f%i%i", &cur_at_num, at_symb, &cur_coords[0],
&cur_coords[1], &cur_coords[2], &cur_at_type, &cur_mol);
// reading variables according to selected mode
switch (mode)
{
case 0:
// mode == 0 (selected atoms)
for (j=0; j<type_inter; j++)
if (cur_at_type == label_atom[j])
{
not_tr_coords[3**num_atoms+0] = cur_coords[0];
not_tr_coords[3**num_atoms+1] = cur_coords[1];
not_tr_coords[3**num_atoms+2] = cur_coords[2];
if (ref_mol != cur_mol)
{
ref_mol = cur_mol;
true_label_mol[*num_mol] = ref_mol;
*num_mol = *num_mol + 1;
}
label_mol[*num_atoms] = *num_mol - 1;
type_atoms[*num_atoms] = j;
*num_atoms = *num_atoms + 1;
}
break;
case 1:
// mode == 1 (all atoms)
not_tr_coords[3**num_atoms+0] = cur_coords[0];
not_tr_coords[3**num_atoms+1] = cur_coords[1];
not_tr_coords[3**num_atoms+2] = cur_coords[2];
ch_type_atoms[2**num_atoms+0] = at_symb[0];
ch_type_atoms[2**num_atoms+1] = at_symb[1];
if (ref_mol != cur_mol)
{
ref_mol = cur_mol;
true_label_mol[*num_mol] = ref_mol;
*num_mol = *num_mol + 1;
}
label_mol[*num_atoms] = *num_mol - 1;
type_atoms[*num_atoms] = j;
*num_atoms = *num_atoms + 1;
break;
case 2:
// mode == 2 (selected molecules)
for (j=0; j<type_inter; j++)
if (cur_mol == label_atom[j])
{
not_tr_coords[3**num_atoms+0] = cur_coords[0];
not_tr_coords[3**num_atoms+1] = cur_coords[1];
not_tr_coords[3**num_atoms+2] = cur_coords[2];
ch_type_atoms[2**num_atoms+0] = at_symb[0];
ch_type_atoms[2**num_atoms+1] = at_symb[1];
if (ref_mol != cur_mol)
{
ref_mol = cur_mol;
true_label_mol[*num_mol] = ref_mol;
*num_mol = *num_mol + 1;
}
label_mol[*num_atoms] = *num_mol - 1;
type_atoms[*num_atoms] = j;
*num_atoms = *num_atoms + 1;
}
break;
default: return 2;
}
}
fclose (inp);
/// <pre> translation </pre>
tr_num_atoms = *num_atoms;
for (i=0; i<*num_atoms; i++)
for (j=0; j<3; j++)
coords[3*i+j] = not_tr_coords[3*i+j];
// assign initial value to reference coordinates
ref_mol = label_mol[0];
for (i=0; i<3; i++)
ref[i] = coords[3*0+i];
for (i=0; i<*num_atoms; i++)
{
if (label_mol[i] != ref_mol)
{
ref_mol = label_mol[i];
for (j=0; j<3; j++)
ref[j] = not_tr_coords[3*i+j];
}
for (x=0; x<3; x++)
{
if (ref[x] >= 0.0)
// if xyz >= 0.0 A
{
for (j=0; j<3; j++)
if (j == x)
coords[3*tr_num_atoms+j] = not_tr_coords[3*i+j] - cell[j];
else
coords[3*tr_num_atoms+j] = not_tr_coords[3*i+j];
label_mol[tr_num_atoms] = label_mol[i];
type_atoms[tr_num_atoms] = type_atoms[i];
tr_num_atoms++;
}
else
// if xyz < 0.0 A
{
for (j=0; j<3; j++)
if (j == x)
coords[3*tr_num_atoms+j] = not_tr_coords[3*i+j] + cell[j];
else
coords[3*tr_num_atoms+j] = not_tr_coords[3*i+j];
label_mol[tr_num_atoms] = label_mol[i];
type_atoms[tr_num_atoms] = type_atoms[i];
tr_num_atoms++;
}
}
for (x=0; x<3; x++)
{
for (y=x+1; y<3; y++)
{
if ((ref[x] >= 0.0) && (ref[y] >= 0.0))
// if xyz and xyz >= 0.0 A
{
for (j=0; j<3; j++)
if ((j == x) || (j == y))
coords[3*tr_num_atoms+j] = not_tr_coords[3*i+j] - cell[j];
else
coords[3*tr_num_atoms+j] = not_tr_coords[3*i+j];
label_mol[tr_num_atoms] = label_mol[i];
type_atoms[tr_num_atoms] = type_atoms[i];
tr_num_atoms++;
}
if ((ref[x] < 0.0) && (ref[y] < 0.0))
// if xyz and xyz < 0.0 A
{
for (j=0; j<3; j++)
if ((j == x) || (j == y))
coords[3*tr_num_atoms+j] = not_tr_coords[3*i+j] + cell[j];
else
coords[3*tr_num_atoms+j] = not_tr_coords[3*i+j];
label_mol[tr_num_atoms] = label_mol[i];
type_atoms[tr_num_atoms] = type_atoms[i];
tr_num_atoms++;
}
}
for (y=0; y<3; y++)
if ((ref[x] < 0.0) && (ref[y] >= 0.0))
// if xyz OR xyz >= 0.0
{
for (j=0; j<3; j++)
{
if (j == x)
coords[3*tr_num_atoms+j] = not_tr_coords[3*i+j] + cell[j];
if (j == y)
coords[3*tr_num_atoms+j] = not_tr_coords[3*i+j] - cell[j];
if ((j != x) && (j != y))
coords[3*tr_num_atoms+j] = not_tr_coords[3*i+j];
}
label_mol[tr_num_atoms] = label_mol[i];
type_atoms[tr_num_atoms] = type_atoms[i];
tr_num_atoms++;
}
}
if ((ref[0] >= 0.0) && (ref[1] >= 0.0) && (ref[2] >= 0.0))
// if x and y and z >= 0.0 A
{
coords[3*tr_num_atoms+0] = not_tr_coords[3*i+0] - cell[0];
coords[3*tr_num_atoms+1] = not_tr_coords[3*i+1] - cell[1];
coords[3*tr_num_atoms+2] = not_tr_coords[3*i+2] - cell[2];
label_mol[tr_num_atoms] = label_mol[i];
type_atoms[tr_num_atoms] = type_atoms[i];
tr_num_atoms++;
}
if ((ref[0] >= 0.0) && (ref[1] >= 0.0) && (ref[2] < 0.0))
// if x and y >= 0.0 A and z < 0.0 A
{
coords[3*tr_num_atoms+0] = not_tr_coords[3*i+0] - cell[0];
coords[3*tr_num_atoms+1] = not_tr_coords[3*i+1] - cell[1];
coords[3*tr_num_atoms+2] = not_tr_coords[3*i+2] + cell[2];
label_mol[tr_num_atoms] = label_mol[i];
type_atoms[tr_num_atoms] = type_atoms[i];
tr_num_atoms++;
}
if ((ref[0] >= 0.0) && (ref[1] < 0.0) && (ref[2] >= 0.0))
// if x and z >= 0.0 A and y < 0.0 A
{
coords[3*tr_num_atoms+0] = not_tr_coords[3*i+0] - cell[0];
coords[3*tr_num_atoms+1] = not_tr_coords[3*i+1] + cell[1];
coords[3*tr_num_atoms+2] = not_tr_coords[3*i+2] - cell[2];
label_mol[tr_num_atoms] = label_mol[i];
type_atoms[tr_num_atoms] = type_atoms[i];
tr_num_atoms++;
}
if ((ref[0] < 0.0) && (ref[1] >= 0.0) && (ref[2] >= 0.0))
// if y and z >= 0.0 A and x < 0.0 A
{
coords[3*tr_num_atoms+0] = not_tr_coords[3*i+0] + cell[0];
coords[3*tr_num_atoms+1] = not_tr_coords[3*i+1] - cell[1];
coords[3*tr_num_atoms+2] = not_tr_coords[3*i+2] - cell[2];
label_mol[tr_num_atoms] = label_mol[i];
type_atoms[tr_num_atoms] = type_atoms[i];
tr_num_atoms++;
}
if ((ref[0] < 0.0) && (ref[1] < 0.0) && (ref[2] >= 0.0))
// if x and y < 0.0 A and z >= 0.0 A
{
coords[3*tr_num_atoms+0] = not_tr_coords[3*i+0] + cell[0];
coords[3*tr_num_atoms+1] = not_tr_coords[3*i+1] + cell[1];
coords[3*tr_num_atoms+2] = not_tr_coords[3*i+2] - cell[2];
label_mol[tr_num_atoms] = label_mol[i];
type_atoms[tr_num_atoms] = type_atoms[i];
tr_num_atoms++;
}
if ((ref[0] < 0.0) && (ref[1] >= 0.0) && (ref[2] < 0.0))
// if x and z < 0.0 A and y >= 0.0 A
{
coords[3*tr_num_atoms+0] = not_tr_coords[3*i+0] + cell[0];
coords[3*tr_num_atoms+1] = not_tr_coords[3*i+1] - cell[1];
coords[3*tr_num_atoms+2] = not_tr_coords[3*i+2] + cell[2];
label_mol[tr_num_atoms] = label_mol[i];
type_atoms[tr_num_atoms] = type_atoms[i];
tr_num_atoms++;
}
if ((ref[0] >= 0.0) && (ref[1] < 0.0) && (ref[2] < 0.0))
// if x >= 0.0 A and y and z < 0.0 A
{
coords[3*tr_num_atoms+0] = not_tr_coords[3*i+0] - cell[0];
coords[3*tr_num_atoms+1] = not_tr_coords[3*i+1] + cell[1];
coords[3*tr_num_atoms+2] = not_tr_coords[3*i+2] + cell[2];
label_mol[tr_num_atoms] = label_mol[i];
type_atoms[tr_num_atoms] = type_atoms[i];
tr_num_atoms++;
}
if ((ref[0] < 0.0) && (ref[1] < 0.0) && (ref[2] < 0.0))
// if x and y and z < 0.0 A
{
coords[3*tr_num_atoms+0] = not_tr_coords[3*i+0] + cell[0];
coords[3*tr_num_atoms+1] = not_tr_coords[3*i+1] + cell[1];
coords[3*tr_num_atoms+2] = not_tr_coords[3*i+2] + cell[2];
label_mol[tr_num_atoms] = label_mol[i];
type_atoms[tr_num_atoms] = type_atoms[i];
tr_num_atoms++;
}
}
/// <pre> free memory </pre>
free (not_tr_coords);
return 0;
}

16
mm_trj2pdb/src/coords.h Normal file
View File

@ -0,0 +1,16 @@
/**
* @file
*/
#ifndef COORDS_H
#define COORDS_H
/**
* @fn reading_coords
*/
int reading_coords (const int, const char *, const int, const int *,
const float *, int *, int *, int *, int *, int *, float *,
char *);
#endif /* COORDS_H */

255
mm_trj2pdb/src/main.c Normal file
View File

@ -0,0 +1,255 @@
/**
* @file
*/
/**
* @mainpage mm_trj2pdb
* @image latex ./logo.png
*
* @section intro_sec Introduction
*
* <b>About this program</b>:
* <ul>
* <li>Program that creates PDB file from trajectory snapshot
* </ul>
*
* <b>Developer</b>:
* <ul>
* <li>Evgeniy Alekseev aka arcanis <pre><esalexeev (at) gmail (dot) com></pre>
*</ul>
* <b>License</b>:
* <ul>
* <li>GPL
* </ul>
*
* @section How-To-Use How to use
* Usage:
* <pre>
* mm_trj2pdb -i INPUT -o OUTPUT [ -l LOGFILE ] [ -q ] [ -h ]
*
* Parametrs:
* -i - input file name
* -o - output file name
* -l - log enable
* -q - quiet enable
* -h - show this help and exit
* </pre>
*
* @page Install
*
* @section Requirements Requirements
* The application mm_trj2pdb requires the following external stuff:
* - cmake >= 2.8
* - gcc >= 4.8
*
* @section How-To How to install
*
* @subsection Linux Linux
* @code
* mkdir build && cd build
* cmake -DCMAKE_INSTALL_PREFIX=/usr -DCMAKE_BUILD_TYPE=Release ../
* make
* make install
* @endcode
*
* @subsection Windows Windows
* @code
* create project file using 'cmake'
* compile project
* @endcode
* You may also download compiled executable file for Win_x86.
*
* @page Changelog
* V.1.0.1 (2013-07-27)
* * initial release
*/
#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "add_main.h"
#include "coords.h"
#include "messages.h"
#include "print_struct.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 tmp_str[2048];
int error, i, *tmp_int;
FILE *f_inp, *f_log;
char *ch_type_atoms, input[256], logfile[256], output[256];
float cell[3], *coords;
int *label_mol, log, *needed_mol, num_atoms, num_mol, quiet, *true_label_mol;
/* ch_type_atoms massive of char atom types
* input input file name
* logfile log file name
* output output file name
*
* cell sell size
* coords massive of coordinates
*
* label_mol massive of numbers of molecule for atoms
* log status of log-mode
* needed_mol massive of numbers of needed molecule
* num_atoms number of atoms
* num_mol number of molecules
* quiet status of quiet-mode
* true_label_mol massive of true numbers of molecule for atoms
*/
set_defaults (input, &log, output, &quiet);
for (i=1; i<argc; i++)
{
if ((argv[i][0] == '-') && (argv[i][1] == 'h') && (argv[i][2] == '\0'))
{
sprintf (tmp_str, " mm_trj2pdb\n");
sprintf (tmp_str, "%sProgram for create PDB file from trajectory snapshot\n", tmp_str);
sprintf (tmp_str, "%sVersion : 1.0.1 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_trj2pdb -i INPUT -o OUTPUT [ -l LOGFILE ] [ -q ] [ -h ]\n\n", tmp_str);
sprintf (tmp_str, "%sParametrs:\n", tmp_str);
sprintf (tmp_str, "%s -i - input file name\n", tmp_str);
sprintf (tmp_str, "%s -o - output file name\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'))
// input file
{
strcpy (input, argv[i+1]);
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] == '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 check
error = error_checking (input, output);
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
print_message (quiet, stdout, log, f_log, 3, input);
f_inp = fopen (input, "r");
if (f_inp == NULL)
{
print_message (quiet, stderr, log, f_log, 18, input);
return 2;
}
fscanf (f_inp, "%i", &num_atoms);
fclose (f_inp);
ch_type_atoms = (char *) malloc (2 * num_atoms * sizeof (char));
coords = (float *) malloc (3 * 8 * num_atoms * sizeof (float));
label_mol = (int *) malloc (8 * num_atoms * sizeof (int));
needed_mol = (int *) malloc (num_atoms * sizeof (int));
tmp_int = (int *) malloc (8 * num_atoms * sizeof (int));
true_label_mol = (int *) malloc (num_atoms * sizeof (int));
// error checking
if ((ch_type_atoms == NULL) ||
(coords == NULL) ||
(label_mol == NULL) ||
(needed_mol == NULL) ||
(tmp_int == NULL) ||
(true_label_mol == NULL))
{
print_message (quiet, stderr, log, f_log, 19, argv[0]);
return 3;
}
for (i=0; i<3; i++)
cell[i] = 0.0;
sprintf (tmp_str, "%6cInput file: '%s';\n%6cOutput file: '%s';\n%6cLog: %i;\n%6cQuiet: %i;\n",
' ', input, ' ', output, ' ', log, ' ', quiet);
print_message (quiet, stdout, log, f_log, 5, tmp_str);
print_message (quiet, stdout, log, f_log, 6, argv[0]);
// reading coordinates
print_message (quiet, stdout, log, f_log, 7, input);
error = 1;
error = reading_coords (1, input, tmp_int[0], tmp_int, cell, &num_mol, &num_atoms,
true_label_mol, label_mol, tmp_int, coords, ch_type_atoms);
// print coordinates
if (error == 0)
{
sprintf (tmp_str, "%6cNumber of molecules: %i; %6cNumber of atoms: %i\n",
' ', num_mol, ' ', num_atoms);
for (i=0; i<num_mol; i++)
needed_mol[i] = 8 * i;
error = 1;
error = print_structure (output, num_mol, needed_mol, num_atoms,
label_mol, ch_type_atoms, coords);
}
if (error == 0)
print_message (quiet, stderr, log, f_log, 12, output);
print_message (quiet, stderr, log, f_log, 13, argv[0]);
print_message (quiet, stdout, log, f_log, 15, argv[0]);
// free memory
free (ch_type_atoms);
free (coords);
free (label_mol);
free (needed_mol);
free (tmp_int);
free (true_label_mol);
print_message (quiet, stdout, log, f_log, 16, argv[0]);
if (log == 1)
fclose (f_log);
return 0;
}

119
mm_trj2pdb/src/messages.c Normal file
View File

@ -0,0 +1,119 @@
/**
* @file
*/
#include <stdio.h>
#include <time.h>
/**
* @fn message
*/
int message (const int log, const int mode, const char *text, FILE *output)
/**
* @brief function that prints messages to output
* @code
* message (log, mode, text, output);
* @endcode
*
* @param log equal to 1 if print to logfile
* @param mode number of message
* @param text additional text
* @param output output file (may be stdout)
*
* @return 1 - unknown mode
* @return 0 - exit without errors
*/
{
char out[4096];
if (log == 1)
{
char time_str[256];
time_t t = time (NULL);
struct tm* aTm = localtime (&t);
sprintf (time_str, "[%04d-%02d-%02d %02d:%02d:%02d] [%2i]: ", aTm->tm_year+1900,
aTm->tm_mon+1, aTm->tm_mday, aTm->tm_hour, aTm->tm_min, aTm->tm_sec, mode);
fputs (time_str, output);
}
switch (mode)
{
case 0:
sprintf (out, "Start program: '%s'\n", text);
break;
case 1:
sprintf (out, "Checking errors\n");
break;
case 2:
sprintf (out, "Errors are not detected\n");
break;
case 3:
sprintf (out, "Initialization of variables from file '%s'\n", text);
break;
case 4:
sprintf (out, "%6cAglomerate was selected successfully\n", ' ');
break;
case 5:
sprintf (out, "Initial parametrs: \n%s", text);
break;
case 6:
sprintf (out, "Processing\n");
break;
case 7:
sprintf (out, "Open file: '%s'\n", text);
break;
case 8:
sprintf (out, "%s", text);
break;
case 9:
sprintf (out, "%6cSize of variables was changed successfully\n", ' ');
break;
case 10:
sprintf (out, "%6cConnectivity matrix was created successfully\n", ' ');
break;
case 11:
sprintf (out, "%6cConnectivity matrix was processed successfully\n", ' ');
break;
case 12:
sprintf (out, "%6cResult was printed to file '%s' successfully\n", ' ', text);
break;
case 13:
sprintf (out, "End of processing\n");
break;
case 14:
sprintf (out, "Print result to file '%s'\n", text);
break;
case 15:
sprintf (out, "Free memory\n");
break;
case 16:
sprintf (out, "Exiting without errors\n");
break;
case 17:
sprintf (out, "Something wrong!\nSee '%s -h' for more details\n", text);
break;
case 18:
sprintf (out, "File '%s' not found\nError\n", text);
break;
case 19:
sprintf (out, "Memory error\n");
break;
case 20:
sprintf (out, "%6cCenter of molecules was set successfully\n", ' ');
break;
case 21:
sprintf (out, "%6cEnvironment was selected successfully\n", ' ');
break;
case 22:
sprintf (out, "%6cRADF was appended successfully\n", ' ');
break;
default:
return 1;
break;
}
fputs (out, output);
return 0;
}

14
mm_trj2pdb/src/messages.h Normal file
View File

@ -0,0 +1,14 @@
/**
* @file
*/
#ifndef MESSAGES_H
#define MESSAGES_H
/**
* @fn message
*/
int message (const int, const int, const char *, FILE *);
#endif /* MESSAGES_H */

69
mm_trj2pdb/src/print_struct.c Normal file
View File

@ -0,0 +1,69 @@
/**
* @file
*/
#include <stdio.h>
/**
* @fn print_structure
*/
int print_structure (const char *output, const int num_needed_mol, const int *needed_mol,
const int num_atoms, const int *label_mol, const char *ch_type_atoms,
const float *coords)
/**
* @brief function that prints structure to pdb file
* @code
* print_structure (output, num_needed_mol, needed_mol, num_atoms, label_mol,
* char_type_atoms, coords);
* @endcode
*
* @param output output file name
* @param num_needed_mol number of needed molecules
* @param needed_mol massive of number of needed molecules
* @param num_atoms number of atoms
* @param label_mol massive of numbers of molecule for atoms
* @param ch_type_atoms massive of char atom types
* @param coords massive of coordinates
*
* @return 0 - exit without errors
*/
{
int cur_atom, cur_atom_num, cur_mol, i, j;
FILE *f_out;
/* cur_atom current atom
* cur_atom_num true atom number
* cur_mol current molecule
* f_out output file
*/
cur_atom = 1;
f_out = fopen (output, "w");
for (i=0; i<num_needed_mol; i++)
for (j=0; j<8*num_atoms; j++)
{
if (j < num_atoms)
{
cur_mol = 0;
cur_atom_num = j;
}
else
{
cur_mol = ((j - num_atoms) % 7) + 1;
cur_atom_num = (j - num_atoms) / 7;
}
if (needed_mol[i] == (8*label_mol[j]+cur_mol))
{
fprintf(f_out, "ATOM %5i %c%c MOL %4i %8.3f%8.3f%8.3f\n", cur_atom,
ch_type_atoms[2*cur_atom_num+0], ch_type_atoms[2*cur_atom_num+1],
i+1, coords[3*j+0], coords[3*j+1], coords[3*j+2]);
cur_atom++;
}
}
fclose (f_out);
return 0;
}

15
mm_trj2pdb/src/print_struct.h Normal file
View File

@ -0,0 +1,15 @@
/**
* @file
*/
#ifndef PRINT_STRUCTURE_H
#define PRINT_STRUCTURE_H
/**
* @fn print_structure
*/
int print_structure (const char *, const int, const int *, const int, const int *,
const char *, const float *);
#endif /* PRINT_STRUCTURE_H */