mirror of
https://github.com/arcan1s/moldyn.git
synced 2025-06-28 06:41:42 +00:00
edited documentation
This commit is contained in:
@ -11,7 +11,7 @@ license=('Beerware')
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depends=('qt4' 'qwt')
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makedepends=('cmake' 'automoc4')
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source=(https://github.com/arcan1s/moldyn/releases/download/mm-${pkgver}/${pkgname}-${pkgver}-src.zip)
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||||
md5sums=('e7d983f602fcfd3f390e72ef684fe5e2')
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||||
md5sums=('7b52d5d3cf576f1b6ae88d0e5ab8a2c2')
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||||
_cmakekeys="-DCMAKE_INSTALL_PREFIX=/usr
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||||
-DQWT_INCLUDE_PATH=/usr/include/qwt
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-DQWT_LIBRARY_PATH=/usr/lib
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||||
|
@ -7,7 +7,11 @@
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* ----------------------------------------------------------------------------
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*/
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/**
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* @file
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* @file add_main.c
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* Source code of agl
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* @author Evgeniy Alekseev (arcanis)
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* @copyright Beerware
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* @bug No known bugs
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||||
*/
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#include <stdio.h>
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|
@ -7,28 +7,22 @@
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* ----------------------------------------------------------------------------
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*/
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||||
/**
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* @file
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* @file add_main.h
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* Header of agl
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||||
* @author Evgeniy Alekseev (arcanis)
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||||
* @copyright Beerware
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* @bug No known bugs
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||||
*/
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#ifndef ADD_MAIN_H
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#define ADD_MAIN_H
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/**
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* @file
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*/
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#include <stdio.h>
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#include <mathmech/messages.h>
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#include <mathmech/var_types.h>
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/**
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* @fn error_checking
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*/
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int error_checking (const char *aglinp, const system_info _system_info,
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const char *input, const char *output);
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/**
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* @brief function that checks errors in input variables
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* @code
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@ -46,13 +40,10 @@ int error_checking (const char *aglinp, const system_info _system_info,
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* @return 14 - error in 'aglinp'
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* @return 0 - exit without errors
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*/
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int error_checking (const char *aglinp, const system_info _system_info,
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const char *input, const char *output);
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/**
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* @fn print_message
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*/
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int print_message (const int quiet, FILE *std_output, const int log, FILE *f_log,
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const int mode, const char *str);
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/**
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* @brief function that prints message in log and stdout
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* @code
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@ -68,13 +59,10 @@ int print_message (const int quiet, FILE *std_output, const int log, FILE *f_log
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*
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* @return 0 - exit without errors
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*/
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int print_message (const int quiet, FILE *std_output, const int log, FILE *f_log,
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const int mode, const char *str);
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/**
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* @fn set_defaults
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*/
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int set_defaults (char *aglinp, system_info *_system_info, char *input, int *log, char *output,
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int *quiet);
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/**
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* @brief function that sets default values of variables
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* @code
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@ -90,6 +78,8 @@ int set_defaults (char *aglinp, system_info *_system_info, char *input, int *log
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*
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* @return 0 - exit without errors
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*/
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int set_defaults (char *aglinp, system_info *_system_info, char *input, int *log, char *output,
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int *quiet);
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#endif /* ADD_MAIN_H */
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|
@ -7,7 +7,11 @@
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* ----------------------------------------------------------------------------
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||||
*/
|
||||
/**
|
||||
* @file
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||||
* @file main.c
|
||||
* Source code of agl
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
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||||
* @bug No known bugs
|
||||
*/
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||||
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||||
#include <math.h>
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|
@ -7,7 +7,11 @@
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* ----------------------------------------------------------------------------
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||||
*/
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||||
/**
|
||||
* @file
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||||
* @file add_main.c
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||||
* Source code of envir
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <stdio.h>
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|
@ -7,7 +7,11 @@
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||||
* ----------------------------------------------------------------------------
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||||
*/
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||||
/**
|
||||
* @file
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||||
* @file add_main.h
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||||
* Header of envir
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
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||||
|
||||
#ifndef ADD_MAIN_H
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@ -16,11 +20,6 @@
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#include <mathmech/var_types.h>
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|
||||
/**
|
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* @fn error_checking
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*/
|
||||
int error_checking (const system_info _system_info, const char *input,
|
||||
const char *output);
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||||
/**
|
||||
* @brief function that checks errors in input variables
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||||
* @code
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||||
@ -36,13 +35,10 @@ int error_checking (const system_info _system_info, const char *input,
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||||
* @return 13 - error in 'output'
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||||
* @return 0 - exit without errors
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||||
*/
|
||||
int error_checking (const system_info _system_info, const char *input,
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const char *output);
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||||
|
||||
|
||||
/**
|
||||
* @fn print_message
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||||
*/
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||||
int print_message (const int quiet, FILE *std_output, const int log, FILE *f_log,
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const int mode, const char *str);
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||||
/**
|
||||
* @brief function that prints message in log and stdout
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* @code
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||||
@ -58,13 +54,10 @@ int print_message (const int quiet, FILE *std_output, const int log, FILE *f_log
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*
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||||
* @return 0 - exit without errors
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||||
*/
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int print_message (const int quiet, FILE *std_output, const int log, FILE *f_log,
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||||
const int mode, const char *str);
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|
||||
|
||||
/**
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* @fn set_defaults
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||||
*/
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int set_defaults (system_info *_system_info, char *input, int *log, int *num_of_mol,
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char *output, int *quiet, float *rad);
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||||
/**
|
||||
* @brief function that sets default values of variables
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||||
* @code
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||||
@ -82,6 +75,8 @@ int set_defaults (system_info *_system_info, char *input, int *log, int *num_of_
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*
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||||
* @return 0 - exit without errors
|
||||
*/
|
||||
int set_defaults (system_info *_system_info, char *input, int *log, int *num_of_mol,
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||||
char *output, int *quiet, float *rad);
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||||
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||||
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||||
#endif /* ADD_MAIN_H */
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||||
|
@ -7,7 +7,11 @@
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||||
* ----------------------------------------------------------------------------
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||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file main.c
|
||||
* Source code of envir
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <math.h>
|
||||
|
@ -6,6 +6,14 @@
|
||||
* this stuff is worth it, you can buy me a beer in return
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file aboutwindow.cpp
|
||||
* Source code of mathmech
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <QKeyEvent>
|
||||
|
||||
#include "aboutwindow.h"
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||||
|
@ -6,6 +6,14 @@
|
||||
* this stuff is worth it, you can buy me a beer in return
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file aboutwindow.h
|
||||
* Header of mathmech
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef ABOUTWINDOW_H
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||||
#define ABOUTWINDOW_H
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||||
|
||||
|
@ -6,6 +6,14 @@
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||||
* this stuff is worth it, you can buy me a beer in return
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file agglwindow.cpp
|
||||
* Source code of mathmech
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <QDir>
|
||||
#include <QFileDialog>
|
||||
#include <QKeyEvent>
|
||||
|
@ -6,6 +6,14 @@
|
||||
* this stuff is worth it, you can buy me a beer in return
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file agglwindow.h
|
||||
* Header of mathmech
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef AGGLWINDOW_H
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||||
#define AGGLWINDOW_H
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||||
|
||||
|
@ -6,6 +6,14 @@
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||||
* this stuff is worth it, you can buy me a beer in return
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file aglallwindow.cpp
|
||||
* Source code of mathmech
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <QDir>
|
||||
#include <QFileDialog>
|
||||
#include <QKeyEvent>
|
||||
|
@ -6,6 +6,14 @@
|
||||
* this stuff is worth it, you can buy me a beer in return
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file aglallwindow.h
|
||||
* Header of mathmech
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef AGLALLWINDOW_H
|
||||
#define AGLALLWINDOW_H
|
||||
|
||||
|
@ -6,6 +6,14 @@
|
||||
* this stuff is worth it, you can buy me a beer in return
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file atomtypeswindow.cpp
|
||||
* Source code of mathmech
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <QDir>
|
||||
#include <QFileDialog>
|
||||
#include <QKeyEvent>
|
||||
|
@ -6,6 +6,14 @@
|
||||
* this stuff is worth it, you can buy me a beer in return
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file atomtypeswindow.h
|
||||
* Header of mathmech
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef ATOMTYPESWINDOW_H
|
||||
#define ATOMTYPESWINDOW_H
|
||||
|
||||
|
@ -6,6 +6,14 @@
|
||||
* this stuff is worth it, you can buy me a beer in return
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file clear_items.cpp
|
||||
* Source code of mathmech
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include "clear_items.h"
|
||||
|
||||
#include "mainwindow.h"
|
||||
|
@ -6,6 +6,14 @@
|
||||
* this stuff is worth it, you can buy me a beer in return
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file clear_items.h
|
||||
* Header of mathmech
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef CLEAR_ITEMS_H
|
||||
#define CLEAR_ITEMS_H
|
||||
|
||||
|
@ -6,6 +6,14 @@
|
||||
* this stuff is worth it, you can buy me a beer in return
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file errorwindow.cpp
|
||||
* Source code of mathmech
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include "errorwindow.h"
|
||||
#include "ui_errorwindow.h"
|
||||
|
||||
|
@ -6,6 +6,14 @@
|
||||
* this stuff is worth it, you can buy me a beer in return
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file errorwindow.h
|
||||
* Header of mathmech
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef ERRORWINDOW_H
|
||||
#define ERRORWINDOW_H
|
||||
|
||||
|
@ -6,6 +6,14 @@
|
||||
* this stuff is worth it, you can buy me a beer in return
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file helpwindow.cpp
|
||||
* Source code of mathmech
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <QDir>
|
||||
#include <QFileDialog>
|
||||
#include <QKeyEvent>
|
||||
|
@ -6,6 +6,14 @@
|
||||
* this stuff is worth it, you can buy me a beer in return
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file helpwindow.h
|
||||
* Header of mathmech
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef HELPWINDOW_H
|
||||
#define HELPWINDOW_H
|
||||
|
||||
|
@ -6,6 +6,14 @@
|
||||
* this stuff is worth it, you can buy me a beer in return
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file main.cpp
|
||||
* Source code of mathmech
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include "mainwindow.h"
|
||||
#include <QApplication>
|
||||
#include <QDir>
|
||||
|
@ -6,6 +6,14 @@
|
||||
* this stuff is worth it, you can buy me a beer in return
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file mainwindow.cpp
|
||||
* Source code of mathmech
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <QFileDialog>
|
||||
#include <QDir>
|
||||
|
||||
|
@ -6,6 +6,14 @@
|
||||
* this stuff is worth it, you can buy me a beer in return
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file mainwindow.h
|
||||
* Header of mathmech
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef MAINWINDOW_H
|
||||
#define MAINWINDOW_H
|
||||
|
||||
|
@ -6,6 +6,14 @@
|
||||
* this stuff is worth it, you can buy me a beer in return
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file settingswindow.cpp
|
||||
* Source code of mathmech
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <QApplication>
|
||||
#include <QDir>
|
||||
#include <QKeyEvent>
|
||||
|
@ -6,6 +6,14 @@
|
||||
* this stuff is worth it, you can buy me a beer in return
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file settingswindow.h
|
||||
* Header of mathmech
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef SETTINGSWINDOW_H
|
||||
#define SETTINGSWINDOW_H
|
||||
|
||||
|
@ -6,6 +6,14 @@
|
||||
* this stuff is worth it, you can buy me a beer in return
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file start_events.cpp
|
||||
* Source code of mathmech
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <QDir>
|
||||
#include <math.h>
|
||||
|
||||
|
@ -6,6 +6,14 @@
|
||||
* this stuff is worth it, you can buy me a beer in return
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file start_events.h
|
||||
* Header of mathmech
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef START_EVENTS_H
|
||||
#define START_EVENTS_H
|
||||
|
||||
|
@ -6,6 +6,14 @@
|
||||
* this stuff is worth it, you can buy me a beer in return
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file statgengraphwindow.cpp
|
||||
* Source code of mathmech
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <QDir>
|
||||
#include <QFileDialog>
|
||||
#include <QKeyEvent>
|
||||
|
@ -6,6 +6,14 @@
|
||||
* this stuff is worth it, you can buy me a beer in return
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file statgengraphwindow.h
|
||||
* Header of mathmech
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef STATGENGRAPHWINDOW_H
|
||||
#define STATGENGRAPHWINDOW_H
|
||||
|
||||
|
@ -6,6 +6,14 @@
|
||||
* this stuff is worth it, you can buy me a beer in return
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file update_fields.cpp
|
||||
* Source code of mathmech
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <QDir>
|
||||
#include <math.h>
|
||||
|
||||
|
@ -6,6 +6,14 @@
|
||||
* this stuff is worth it, you can buy me a beer in return
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file update_fields.h
|
||||
* Header of mathmech
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef UPDATE_FIELDS_H
|
||||
#define UPDATE_FIELDS_H
|
||||
|
||||
|
@ -7,18 +7,17 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file atom_types.h
|
||||
* Header of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef ATOM_TYPES_H
|
||||
#define ATOM_TYPES_H
|
||||
|
||||
|
||||
/**
|
||||
* @fn reading_atoms
|
||||
*/
|
||||
int reading_atoms (const char *input_at, int *num_types, int *num_mol, int *num_atoms,
|
||||
char *ch_atom_types, int *atom_types, const int total_types);
|
||||
/**
|
||||
* @brief function that reads atom types from input file
|
||||
* @code
|
||||
@ -39,6 +38,8 @@ int reading_atoms (const char *input_at, int *num_types, int *num_mol, int *num_
|
||||
* @return 3 - memory error
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
int reading_atoms (const char *input_at, int *num_types, int *num_mol, int *num_atoms,
|
||||
char *ch_atom_types, int *atom_types, const int total_types);
|
||||
|
||||
|
||||
#endif /* ATOM_TYPES_H */
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file coords.h
|
||||
* Header of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef COORDS_H
|
||||
@ -16,12 +20,6 @@
|
||||
#include <mathmech/var_types.h>
|
||||
|
||||
|
||||
/**
|
||||
* @fn reading_coords
|
||||
*/
|
||||
int reading_coords (const int mode, const char *filename, const int type_inter,
|
||||
const int *label_atom, system_info *_system_info,
|
||||
int *true_label_mol, atom_info *_atom_info);
|
||||
/**
|
||||
* @brief function that reads coordinates from special file format
|
||||
* @code
|
||||
@ -45,6 +43,9 @@ int reading_coords (const int mode, const char *filename, const int type_inter,
|
||||
* @return 3 - memory error
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
int reading_coords (const int mode, const char *filename, const int type_inter,
|
||||
const int *label_atom, system_info *_system_info,
|
||||
int *true_label_mol, atom_info *_atom_info);
|
||||
|
||||
|
||||
#endif /* COORDS_H */
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file envir_search.h
|
||||
* Header of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef ENVIR_SEARCH_H
|
||||
@ -16,11 +20,6 @@
|
||||
#include <mathmech/var_types.h>
|
||||
|
||||
|
||||
/**
|
||||
* @fn search_envir
|
||||
*/
|
||||
int search_envir (const int num_of_mol, const system_info _system_info, const float *centr_coords,
|
||||
const double rad, int *needed_mol, int *num_needed_mol);
|
||||
/**
|
||||
* @brief function that searchs environment
|
||||
* @code
|
||||
@ -37,6 +36,8 @@ int search_envir (const int num_of_mol, const system_info _system_info, const fl
|
||||
*
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
int search_envir (const int num_of_mol, const system_info _system_info, const float *centr_coords,
|
||||
const double rad, int *needed_mol, int *num_needed_mol);
|
||||
|
||||
|
||||
#endif /* ENVIR_SEARCH_H */
|
||||
|
@ -7,17 +7,17 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file graph.h
|
||||
* Header of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef GRAPH_H
|
||||
#define GRAPH_H
|
||||
|
||||
|
||||
/**
|
||||
* @fn check_cycle
|
||||
*/
|
||||
int check_cycle (const int N, const int *pn);
|
||||
/**
|
||||
* @brief function that calculates number of cycles in graph
|
||||
* @code
|
||||
@ -29,12 +29,9 @@ int check_cycle (const int N, const int *pn);
|
||||
*
|
||||
* @return number of cycles
|
||||
*/
|
||||
int check_cycle (const int N, const int *pn);
|
||||
|
||||
|
||||
/**
|
||||
* @fn check_cycle_size
|
||||
*/
|
||||
int check_cycle_size (const int N, const int *matrix, const int depth, int *n_cycle);
|
||||
/**
|
||||
* @brief function that returns number of cycles different size
|
||||
* @code
|
||||
@ -50,12 +47,9 @@ int check_cycle_size (const int N, const int *matrix, const int depth, int *n_cy
|
||||
* @return 1 - memory error
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
int check_cycle_size (const int N, const int *matrix, const int depth, int *n_cycle);
|
||||
|
||||
|
||||
/**
|
||||
* @fn check_tail
|
||||
*/
|
||||
int check_tail (const int *pn);
|
||||
/**
|
||||
* @brief function that calculates number of tails
|
||||
* @code
|
||||
@ -66,12 +60,9 @@ int check_tail (const int *pn);
|
||||
*
|
||||
* @return number of tails
|
||||
*/
|
||||
int check_tail (const int *pn);
|
||||
|
||||
|
||||
/**
|
||||
* @fn graph_analyze
|
||||
*/
|
||||
int graph_analyze (const int N, const int *matrix, const int max_depth, int *iso);
|
||||
/**
|
||||
* @brief function that analyzes graph isomorhic class
|
||||
* @code
|
||||
@ -86,6 +77,7 @@ int graph_analyze (const int N, const int *matrix, const int max_depth, int *iso
|
||||
* @return 1 - memory error
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
int graph_analyze (const int N, const int *matrix, const int max_depth, int *iso);
|
||||
|
||||
|
||||
#endif /* GRAPH_H */
|
||||
|
@ -7,17 +7,17 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file messages.h
|
||||
* Header of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef MESSAGES_H
|
||||
#define MESSAGES_H
|
||||
|
||||
|
||||
/**
|
||||
* @fn message
|
||||
*/
|
||||
int message (const int log, const int mode, const char *text, FILE *output);
|
||||
/**
|
||||
* @brief function that prints messages to output
|
||||
* @code
|
||||
@ -32,6 +32,7 @@ int message (const int log, const int mode, const char *text, FILE *output);
|
||||
* @return 1 - unknown mode
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
int message (const int log, const int mode, const char *text, FILE *output);
|
||||
|
||||
|
||||
#endif /* MESSAGES_H */
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file print_struct.h
|
||||
* Header of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef PRINT_STRUCT_H
|
||||
@ -16,11 +20,6 @@
|
||||
#include <mathmech/var_types.h>
|
||||
|
||||
|
||||
/**
|
||||
* @fn print_structure
|
||||
*/
|
||||
int print_structure (const char *output, const int num_needed_mol, const int *needed_mol,
|
||||
const system_info _system_info, const atom_info *_atom_info);
|
||||
/**
|
||||
* @brief function that prints structure to pdb file
|
||||
* @code
|
||||
@ -35,6 +34,8 @@ int print_structure (const char *output, const int num_needed_mol, const int *ne
|
||||
*
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
int print_structure (const char *output, const int num_needed_mol, const int *needed_mol,
|
||||
const system_info _system_info, const atom_info *_atom_info);
|
||||
|
||||
|
||||
#endif /* PRINT_STRUCT_H */
|
||||
|
@ -7,19 +7,17 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file print_trj.h
|
||||
* Header of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef PRINT_TRJ_H
|
||||
#define PRINT_TRJ_H
|
||||
|
||||
|
||||
/**
|
||||
* @fn printing_trj
|
||||
*/
|
||||
int printing_trj (const char *filename, const int atoms, const int num_types, const int *num_mol,
|
||||
const int *num_atoms, const char *ch_atom_types, const int *atom_types,
|
||||
const float *coords);
|
||||
/**
|
||||
* @brief function that prints trajectory snapshots
|
||||
* @code
|
||||
@ -38,6 +36,9 @@ int printing_trj (const char *filename, const int atoms, const int num_types, co
|
||||
*
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
int printing_trj (const char *filename, const int atoms, const int num_types, const int *num_mol,
|
||||
const int *num_atoms, const char *ch_atom_types, const int *atom_types,
|
||||
const float *coords);
|
||||
|
||||
|
||||
#endif /* PRINT_TRJ_H */
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file radf.h
|
||||
* Header of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef RADF_H
|
||||
@ -16,11 +20,6 @@
|
||||
#include <mathmech/var_types.h>
|
||||
|
||||
|
||||
/**
|
||||
* @fn search_rdf
|
||||
*/
|
||||
int search_rdf (const system_info _system_info, const atom_info *_atom_info,
|
||||
const radf_info _radf_info, int *radf);
|
||||
/**
|
||||
* @brief function that searchs molecule for rdf massive
|
||||
* @code
|
||||
@ -34,13 +33,10 @@ int search_rdf (const system_info _system_info, const atom_info *_atom_info,
|
||||
*
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
int search_rdf (const system_info _system_info, const atom_info *_atom_info,
|
||||
const radf_info _radf_info, int *radf);
|
||||
|
||||
|
||||
/**
|
||||
* @fn search_rdf_centr
|
||||
*/
|
||||
int search_rdf_centr (const system_info _system_info, const atom_info *_atom_info,
|
||||
const radf_info _radf_info, int *radf);
|
||||
/**
|
||||
* @brief function that searchs molecule for rdf massive by centered coordinates
|
||||
* @code
|
||||
@ -55,13 +51,10 @@ int search_rdf_centr (const system_info _system_info, const atom_info *_atom_inf
|
||||
* @return 0 - exit without errors
|
||||
* @return 1 - error in set center (missing atoms)
|
||||
*/
|
||||
int search_rdf_centr (const system_info _system_info, const atom_info *_atom_info,
|
||||
const radf_info _radf_info, int *radf);
|
||||
|
||||
|
||||
/**
|
||||
* @fn search_radf
|
||||
*/
|
||||
int search_radf (const system_info _system_info, const atom_info *_atom_info,
|
||||
const radf_info _radf_info, int *radf);
|
||||
/**
|
||||
* @brief function that searchs molecule for radf massive
|
||||
* @code
|
||||
@ -76,6 +69,8 @@ int search_radf (const system_info _system_info, const atom_info *_atom_info,
|
||||
* @return 0 - exit without errors
|
||||
* @return 1 - error in set center (missing atoms)
|
||||
*/
|
||||
int search_radf (const system_info _system_info, const atom_info *_atom_info,
|
||||
const radf_info _radf_info, int *radf);
|
||||
|
||||
|
||||
#endif /* RADF_H */
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file radf_proc.h
|
||||
* Header of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef RADF_PROC_H
|
||||
@ -16,12 +20,6 @@
|
||||
#include <mathmech/var_types.h>
|
||||
|
||||
|
||||
/**
|
||||
* @fn print_result
|
||||
*/
|
||||
int print_result (const char *output, const int matrix, const int mode,
|
||||
const system_info _system_info, const radf_info _radf_info,
|
||||
const int *radf);
|
||||
/**
|
||||
* @brief function that print result to output file
|
||||
* @code
|
||||
@ -37,6 +35,9 @@ int print_result (const char *output, const int matrix, const int mode,
|
||||
*
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
int print_result (const char *output, const int matrix, const int mode,
|
||||
const system_info _system_info, const radf_info _radf_info,
|
||||
const int *radf);
|
||||
|
||||
|
||||
#endif /* RADF_PROC_H */
|
||||
|
@ -7,17 +7,17 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file read_agl.h
|
||||
* Header of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef READ_AGL_H
|
||||
#define READ_AGL_H
|
||||
|
||||
|
||||
/**
|
||||
* @fn reading_agl
|
||||
*/
|
||||
int reading_agl (const char *aglinp, int *num_needed_mol, char *agl_class, int *needed_mol);
|
||||
/**
|
||||
* @brief function that reads agglomerate from statgen-formated file
|
||||
* @code
|
||||
@ -31,6 +31,7 @@ int reading_agl (const char *aglinp, int *num_needed_mol, char *agl_class, int *
|
||||
*
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
int reading_agl (const char *aglinp, int *num_needed_mol, char *agl_class, int *needed_mol);
|
||||
|
||||
|
||||
#endif /* READ_AGL_H */
|
||||
|
@ -7,17 +7,17 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file read_gmx.h
|
||||
* Header of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef READ_GMX_H
|
||||
#define READ_GMX_H
|
||||
|
||||
|
||||
/**
|
||||
* @fn translate_coords
|
||||
*/
|
||||
int translate_coords (const float coords, const float cell, float *trans);
|
||||
/**
|
||||
* @brief funtion that translates coordinate
|
||||
* @code
|
||||
@ -30,14 +30,9 @@ int translate_coords (const float coords, const float cell, float *trans);
|
||||
*
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
int translate_coords (const float coords, const float cell, float *trans);
|
||||
|
||||
|
||||
/**
|
||||
* @fn rw_gmx
|
||||
*/
|
||||
int rw_gmx (const char *input, const int step, const char *output, const int num_types,
|
||||
const int *num_mol, const int *num_atoms, const char *ch_atom_types,
|
||||
const int *atom_types, float *coords);
|
||||
/**
|
||||
* @brief function that read GROMACS trajectory file and write to output
|
||||
* @code
|
||||
@ -58,6 +53,9 @@ int rw_gmx (const char *input, const int step, const char *output, const int num
|
||||
* @return 1 - file does not exist
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
int rw_gmx (const char *input, const int step, const char *output, const int num_types,
|
||||
const int *num_mol, const int *num_atoms, const char *ch_atom_types,
|
||||
const int *atom_types, float *coords);
|
||||
|
||||
|
||||
#endif /* READ_GMX_H */
|
||||
|
@ -7,19 +7,17 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file read_puma.h
|
||||
* Header of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef READ_PUMA_H
|
||||
#define READ_PUMA_H
|
||||
|
||||
|
||||
/**
|
||||
* @fn rw_puma
|
||||
*/
|
||||
int rw_puma (const char *input, const int step, const char *output, const int num_types,
|
||||
const int *num_mol, const int *num_atoms, const char *ch_atom_types,
|
||||
const int *atom_types, float *coords);
|
||||
/**
|
||||
* @brief function that read PUMA trajectory file and write to output
|
||||
* @code
|
||||
@ -40,6 +38,9 @@ int rw_puma (const char *input, const int step, const char *output, const int nu
|
||||
* @return 1 - file does not exist
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
int rw_puma (const char *input, const int step, const char *output, const int num_types,
|
||||
const int *num_mol, const int *num_atoms, const char *ch_atom_types,
|
||||
const int *atom_types, float *coords);
|
||||
|
||||
|
||||
#endif /* READ_PUMA_H */
|
||||
|
@ -7,17 +7,17 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file select_mol.h
|
||||
* Header of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef SELECT_MOL_H
|
||||
#define SELECT_MOL_H
|
||||
|
||||
|
||||
/**
|
||||
* @fn select_molecule
|
||||
*/
|
||||
int select_molecule (const float *centr_coords, const int num_needed_mol, int *needed_mol);
|
||||
/**
|
||||
* @brief function that selects molecules from array of translated molecules
|
||||
* @code
|
||||
@ -30,6 +30,7 @@ int select_molecule (const float *centr_coords, const int num_needed_mol, int *n
|
||||
*
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
int select_molecule (const float *centr_coords, const int num_needed_mol, int *needed_mol);
|
||||
|
||||
|
||||
#endif /* SELECT_MOL_H */
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file set_center.h
|
||||
* Header of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef SET_CENTER_H
|
||||
@ -16,11 +20,6 @@
|
||||
#include <mathmech/var_types.h>
|
||||
|
||||
|
||||
/**
|
||||
* @fn set_center
|
||||
*/
|
||||
int set_center (const system_info _system_info, const atom_info *_atom_info,
|
||||
float *centr_coords);
|
||||
/**
|
||||
* @brief function that searchs center mass of molecules
|
||||
* @code
|
||||
@ -33,6 +32,8 @@ int set_center (const system_info _system_info, const atom_info *_atom_info,
|
||||
*
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
int set_center (const system_info _system_info, const atom_info *_atom_info,
|
||||
float *centr_coords);
|
||||
|
||||
|
||||
#endif /* SET_CENTER_H */
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file stat_print.h
|
||||
* Header of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef STAT_PRINT_H
|
||||
@ -16,13 +20,6 @@
|
||||
#include <mathmech/var_types.h>
|
||||
|
||||
|
||||
/**
|
||||
* @fn printing_agl
|
||||
*/
|
||||
int printing_agl (const char *input, const char *output, const int *connect,
|
||||
const system_info _system_info, const int *true_label_mol,
|
||||
const int *num_mol_agl, const int *agl, const int *stat,
|
||||
const int max_depth, int *type_agl);
|
||||
/**
|
||||
* @brief function that prints agglomerates to output file
|
||||
* @code
|
||||
@ -44,6 +41,10 @@ int printing_agl (const char *input, const char *output, const int *connect,
|
||||
* @return 1 - memory error
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
int printing_agl (const char *input, const char *output, const int *connect,
|
||||
const system_info _system_info, const int *true_label_mol,
|
||||
const int *num_mol_agl, const int *agl, const int *stat,
|
||||
const int max_depth, int *type_agl);
|
||||
|
||||
|
||||
#endif /* STAT_PRINT_H */
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file stat_select.h
|
||||
* Header of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef STAT_SELECT_H
|
||||
@ -16,11 +20,6 @@
|
||||
#include <mathmech/var_types.h>
|
||||
|
||||
|
||||
/**
|
||||
* @fn create_matrix
|
||||
*/
|
||||
int create_matrix (const system_info _system_info, const atom_info *_atom_info,
|
||||
const int num_of_inter, const float *crit, int *connect);
|
||||
/**
|
||||
* @brief function that creates connectivity matrix
|
||||
* @code
|
||||
@ -36,6 +35,8 @@ int create_matrix (const system_info _system_info, const atom_info *_atom_info,
|
||||
* @return 1 - memory error
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
int create_matrix (const system_info _system_info, const atom_info *_atom_info,
|
||||
const int num_of_inter, const float *crit, int *connect);
|
||||
|
||||
|
||||
#endif /* STAT_SELECT_H */
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file stat_sort.h
|
||||
* Header of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef STAT_SORT_H
|
||||
@ -16,11 +20,6 @@
|
||||
#include <mathmech/var_types.h>
|
||||
|
||||
|
||||
/**
|
||||
* @fn proc_matrix
|
||||
*/
|
||||
int proc_matrix (const system_info _system_info, const int *connect, int *num_mol_agl,
|
||||
int *agl, int *stat, int *stat_all);
|
||||
/**
|
||||
* @brief function that processes connectivity matrix
|
||||
* @code
|
||||
@ -38,6 +37,8 @@ int proc_matrix (const system_info _system_info, const int *connect, int *num_mo
|
||||
* @return 1 - memory error
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
int proc_matrix (const system_info _system_info, const int *connect, int *num_mol_agl,
|
||||
int *agl, int *stat, int *stat_all);
|
||||
|
||||
|
||||
#endif /* STAT_SORT_H */
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file summary_stat.h
|
||||
* Header of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef SUMMARY_STAT_H
|
||||
@ -16,11 +20,6 @@
|
||||
#include <mathmech/var_types.h>
|
||||
|
||||
|
||||
/**
|
||||
* @fn summary_statistic
|
||||
*/
|
||||
int summary_statistic (const char *filename, const system_info _system_info,
|
||||
const int max_depth, const int *type_agl, const int *stat_all);
|
||||
/**
|
||||
* @brief function that prints summary statistic
|
||||
* @code
|
||||
@ -36,6 +35,8 @@ int summary_statistic (const char *filename, const system_info _system_info,
|
||||
*
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
int summary_statistic (const char *filename, const system_info _system_info,
|
||||
const int max_depth, const int *type_agl, const int *stat_all);
|
||||
|
||||
|
||||
#endif /* SUMMARY_STAT_H */
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file var_types.h
|
||||
* Header of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef VAR_TYPES_H
|
||||
@ -16,6 +20,15 @@
|
||||
|
||||
/**
|
||||
* @struct atom_info
|
||||
* @brief atom information structure
|
||||
* @var atom_info::label_mol
|
||||
* massive of numbers of molecule for atoms
|
||||
* @var atom_info::type_atoms
|
||||
* massive of atom types
|
||||
* @var atom_info::coords
|
||||
* massive of coordinates
|
||||
* @var atom_info::ch_type_atoms
|
||||
* massive of char atom types
|
||||
*/
|
||||
typedef struct
|
||||
{
|
||||
@ -24,17 +37,23 @@ typedef struct
|
||||
char ch_type_atoms[2];
|
||||
float coords[3];
|
||||
} atom_info;
|
||||
/**
|
||||
* @brief atom information structure
|
||||
* @var label_mol massive of numbers of molecule for atoms
|
||||
* @var type_atoms massive of atom types
|
||||
* @var coords massive of coordinates
|
||||
* @var ch_type_atoms massive of char atom types
|
||||
*/
|
||||
|
||||
|
||||
/**
|
||||
* @struct radf_info
|
||||
* @brief radf information structure
|
||||
* @var radf_info::r_min
|
||||
* minimal radius
|
||||
* @var radf_info::r_max
|
||||
* maximal radius
|
||||
* @var radf_info::r_step
|
||||
* radius step
|
||||
* @var radf_info::ang_min
|
||||
* minimal angle
|
||||
* @var radf_info::ang_max
|
||||
* minimal angle
|
||||
* @var radf_info::ang_step
|
||||
* angle step
|
||||
*/
|
||||
typedef struct
|
||||
{
|
||||
@ -45,19 +64,21 @@ typedef struct
|
||||
float ang_max;
|
||||
float ang_step;
|
||||
} radf_info;
|
||||
/**
|
||||
* @brief radf information structure
|
||||
* @var r_min minimal radius
|
||||
* @var r_max maximal radius
|
||||
* @var r_step radius step
|
||||
* @var ang_min minimal angle
|
||||
* @var ang_max minimal angle
|
||||
* @var ang_step angle step
|
||||
*/
|
||||
|
||||
|
||||
/**
|
||||
* @struct system_info
|
||||
* @brief system information structure
|
||||
* @var system_info::from
|
||||
* last trajectory step
|
||||
* @var system_info::to
|
||||
* first trajectory step
|
||||
* @var system_info::cell
|
||||
* cell size
|
||||
* @var system_info::num_atoms
|
||||
* number of atoms
|
||||
* @var system_info::num_mol
|
||||
* number of molecules
|
||||
*/
|
||||
typedef struct
|
||||
{
|
||||
@ -67,14 +88,6 @@ typedef struct
|
||||
int num_atoms;
|
||||
int num_mol;
|
||||
} system_info;
|
||||
/**
|
||||
* @brief system information structure
|
||||
* @var from last trajectory step
|
||||
* @var to first trajectory step
|
||||
* @var cell cell size
|
||||
* @var num_atoms number of atoms
|
||||
* @var num_mol number of molecules
|
||||
*/
|
||||
|
||||
|
||||
#endif /* VAR_TYPES_H */
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file atom_types.c
|
||||
* Source code of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <stdio.h>
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file coords.c
|
||||
* Source code of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <stdio.h>
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file envir_search.c
|
||||
* Source code of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <math.h>
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file graph.c
|
||||
* Source code of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <math.h>
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file main.c
|
||||
* Source code of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <math.h>
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file messages.c
|
||||
* Source code of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <stdio.h>
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file print_struct.c
|
||||
* Source code of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <stdio.h>
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file print_trj.c
|
||||
* Source code of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <stdio.h>
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file radf.c
|
||||
* Source code of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <math.h>
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file radf_proc.c
|
||||
* Source code of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <math.h>
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file read_agl.c
|
||||
* Source code of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <stdio.h>
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file read_gmx.c
|
||||
* Source code of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <math.h>
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file read_puma.c
|
||||
* Source code of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <stdio.h>
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file select_mol.c
|
||||
* Source code of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <math.h>
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file set_center.c
|
||||
* Source code of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <mathmech/set_center.h>
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file stat_print.c
|
||||
* Source code of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <stdio.h>
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file stat_select.c
|
||||
* Source code of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <math.h>
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file stat_sort.c
|
||||
* Source code of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <stdlib.h>
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file summary_stat.c
|
||||
* Source code of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <stdio.h>
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file add_main.c
|
||||
* Source code of radf
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <stdio.h>
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file add_main.h
|
||||
* Header of radf
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef ADD_MAIN_H
|
||||
@ -16,11 +20,6 @@
|
||||
#include <mathmech/var_types.h>
|
||||
|
||||
|
||||
/**
|
||||
* @fn error_checking
|
||||
*/
|
||||
int error_checking (const char *input, const int num_needed_at, const int *needed_at,
|
||||
const char *output, const system_info _system_info);
|
||||
/**
|
||||
* @brief function that checks errors in input variables
|
||||
* @code
|
||||
@ -41,13 +40,10 @@ int error_checking (const char *input, const int num_needed_at, const int *neede
|
||||
* @return 16 - error in 'needed_at'
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
int error_checking (const char *input, const int num_needed_at, const int *needed_at,
|
||||
const char *output, const system_info _system_info);
|
||||
|
||||
|
||||
/**
|
||||
* @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
|
||||
@ -63,14 +59,10 @@ int print_message (const int quiet, FILE *std_output, const int log, FILE *f_log
|
||||
*
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
int print_message (const int quiet, FILE *std_output, const int log, FILE *f_log,
|
||||
const int mode, const char *str);
|
||||
|
||||
|
||||
/**
|
||||
* @fn printing_head
|
||||
*/
|
||||
int printing_head (const char *output, const int log, const int quiet, const int matrix,
|
||||
const char *input, const system_info _system_info, const int mode,
|
||||
const radf_info _radf_info, const int *needed_at);
|
||||
/**
|
||||
* @brief function that prints header in output file
|
||||
* @code
|
||||
@ -90,13 +82,11 @@ int printing_head (const char *output, const int log, const int quiet, const int
|
||||
*
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
int printing_head (const char *output, const int log, const int quiet, const int matrix,
|
||||
const char *input, const system_info _system_info, const int mode,
|
||||
const radf_info _radf_info, const int *needed_at);
|
||||
|
||||
|
||||
/**
|
||||
* @fn set_defaults
|
||||
*/
|
||||
int set_defaults (system_info *_system_info, radf_info *_radf_info, char *input,
|
||||
int *log, int *matrix, char *output, int *quiet);
|
||||
/**
|
||||
* @brief function that sets default values of variables
|
||||
* @code
|
||||
@ -112,6 +102,8 @@ int set_defaults (system_info *_system_info, radf_info *_radf_info, char *input,
|
||||
*
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
int set_defaults (system_info *_system_info, radf_info *_radf_info, char *input,
|
||||
int *log, int *matrix, char *output, int *quiet);
|
||||
|
||||
|
||||
#endif /* ADD_MAIN_H */
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file main.c
|
||||
* Source code of radf
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <math.h>
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file add_main.c
|
||||
* Source code of statgen
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <stdio.h>
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file add_main.h
|
||||
* Header of statgen
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef ADD_MAIN_H
|
||||
@ -16,11 +20,6 @@
|
||||
#include <mathmech/var_types.h>
|
||||
|
||||
|
||||
/**
|
||||
* @fn error_checking
|
||||
*/
|
||||
int error_checking (const system_info _system_info, const char *input, const int max_depth,
|
||||
const int num_of_inter, const char *output, const int type_inter);
|
||||
/**
|
||||
* @brief function that checks errors in input variables
|
||||
* @code
|
||||
@ -43,15 +42,10 @@ int error_checking (const system_info _system_info, const char *input, const int
|
||||
* @return 19 - error in 'max_depth'
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
int error_checking (const system_info _system_info, const char *input, const int max_depth,
|
||||
const int num_of_inter, const char *output, const int type_inter);
|
||||
|
||||
|
||||
/**
|
||||
* @fn printing_head
|
||||
*/
|
||||
int printing_head (const char *output, const int log, const int quiet,
|
||||
const char *input, const system_info _system_info,
|
||||
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
|
||||
@ -72,13 +66,12 @@ int printing_head (const char *output, const int log, const int quiet,
|
||||
*
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
int printing_head (const char *output, const int log, const int quiet,
|
||||
const char *input, const system_info _system_info,
|
||||
const int type_inter, const int *label_atom,
|
||||
const int num_of_inter, const float *crit, const int max_depth);
|
||||
|
||||
|
||||
/**
|
||||
* @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
|
||||
@ -94,13 +87,10 @@ int print_message (const int quiet, FILE *std_output, const int log, FILE *f_log
|
||||
*
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
int print_message (const int quiet, FILE *std_output, const int log, FILE *f_log,
|
||||
const int mode, const char *str);
|
||||
|
||||
|
||||
/**
|
||||
* @fn set_defaults
|
||||
*/
|
||||
int set_defaults (system_info *_system_info, char *input, int *log, int *max_depth,
|
||||
int *num_of_inter, char *output, int *type_inter, int *quiet);
|
||||
/**
|
||||
* @brief function that sets default values of variables
|
||||
* @code
|
||||
@ -119,6 +109,8 @@ int set_defaults (system_info *_system_info, char *input, int *log, int *max_dep
|
||||
*
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
int set_defaults (system_info *_system_info, char *input, int *log, int *max_depth,
|
||||
int *num_of_inter, char *output, int *type_inter, int *quiet);
|
||||
|
||||
|
||||
#endif /* ADD_MAIN_H */
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file main.c
|
||||
* Source code of statgen
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <math.h>
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file add_main.c
|
||||
* Source code of trj
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <stdio.h>
|
||||
|
@ -7,18 +7,17 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file add_main.c
|
||||
* Header of trj
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef ADD_MAIN_H
|
||||
#define ADD_MAIN_H
|
||||
|
||||
|
||||
/**
|
||||
* @fn error_checking
|
||||
*/
|
||||
int error_checking (const char *input, const char *input_at, const char *output,
|
||||
const int step, const int type);
|
||||
/**
|
||||
* @brief function that checks errors in input variables
|
||||
* @code
|
||||
@ -38,13 +37,10 @@ int error_checking (const char *input, const char *input_at, const char *output,
|
||||
* @return 15 - error in 'type'
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
int error_checking (const char *input, const char *input_at, const char *output,
|
||||
const int step, const int type);
|
||||
|
||||
|
||||
/**
|
||||
* @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
|
||||
@ -60,13 +56,10 @@ int print_message (const int quiet, FILE *std_output, const int log, FILE *f_log
|
||||
*
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
int print_message (const int quiet, FILE *std_output, const int log, FILE *f_log,
|
||||
const int mode, const char *str);
|
||||
|
||||
|
||||
/**
|
||||
* @fn set_defaults
|
||||
*/
|
||||
int set_defaults (char *input, char *input_at, int *log, char *output, int *step,
|
||||
int *total_types, int *type, int *quiet);
|
||||
/**
|
||||
* @brief function that sets default values of variables
|
||||
* @code
|
||||
@ -84,6 +77,8 @@ int set_defaults (char *input, char *input_at, int *log, char *output, int *step
|
||||
*
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
int set_defaults (char *input, char *input_at, int *log, char *output, int *step,
|
||||
int *total_types, int *type, int *quiet);
|
||||
|
||||
|
||||
#endif /* ADD_MAIN_H */
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file main.c
|
||||
* Source code of trj
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <math.h>
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file add_main.c
|
||||
* Source code of trj2pdb
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <stdio.h>
|
||||
|
@ -7,17 +7,17 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file add_main.h
|
||||
* Header of trj2pdb
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef ADD_MAIN_H
|
||||
#define ADD_MAIN_H
|
||||
|
||||
|
||||
/**
|
||||
* @fn error_checking
|
||||
*/
|
||||
int error_checking (const const char *input, const char *output);
|
||||
/**
|
||||
* @brief function that checks errors in input variables
|
||||
* @code
|
||||
@ -33,13 +33,9 @@ int error_checking (const const char *input, const char *output);
|
||||
* @return 12 - error in 'output'
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
int error_checking (const const char *input, const char *output);
|
||||
|
||||
|
||||
/**
|
||||
* @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
|
||||
@ -55,12 +51,10 @@ int print_message (const int quiet, FILE *std_output, const int log, FILE *f_log
|
||||
*
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
int print_message (const int quiet, FILE *std_output, const int log, FILE *f_log,
|
||||
const int mode, const char *str);
|
||||
|
||||
|
||||
/**
|
||||
* @fn set_defaults
|
||||
*/
|
||||
int set_defaults (char *input, int *log, char *output, int *quiet);
|
||||
/**
|
||||
* @brief function that sets default values of variables
|
||||
* @code
|
||||
@ -74,6 +68,7 @@ int set_defaults (char *input, int *log, char *output, int *quiet);
|
||||
*
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
int set_defaults (char *input, int *log, char *output, int *quiet);
|
||||
|
||||
|
||||
#endif /* ADD_MAIN_H */
|
||||
|
@ -7,7 +7,11 @@
|
||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
|
||||
* @file main.c
|
||||
* Source code of trj2pdb
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#include <math.h>
|
||||
|
Reference in New Issue
Block a user