edited documentation

This commit is contained in:
arcan1s
2014-01-29 02:42:45 +04:00
parent b8e195de85
commit 34a2c5c090
82 changed files with 602 additions and 306 deletions

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@ -11,7 +11,7 @@ license=('Beerware')
depends=('qt4' 'qwt')
makedepends=('cmake' 'automoc4')
source=(https://github.com/arcan1s/moldyn/releases/download/mm-${pkgver}/${pkgname}-${pkgver}-src.zip)
md5sums=('e7d983f602fcfd3f390e72ef684fe5e2')
md5sums=('7b52d5d3cf576f1b6ae88d0e5ab8a2c2')
_cmakekeys="-DCMAKE_INSTALL_PREFIX=/usr
-DQWT_INCLUDE_PATH=/usr/include/qwt
-DQWT_LIBRARY_PATH=/usr/lib

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@ -7,7 +7,11 @@
* ----------------------------------------------------------------------------
*/
/**
* @file
* @file add_main.c
* Source code of agl
* @author Evgeniy Alekseev (arcanis)
* @copyright Beerware
* @bug No known bugs
*/
#include <stdio.h>

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@ -7,28 +7,22 @@
* ----------------------------------------------------------------------------
*/
/**
* @file
* @file add_main.h
* Header of agl
* @author Evgeniy Alekseev (arcanis)
* @copyright Beerware
* @bug No known bugs
*/
#ifndef ADD_MAIN_H
#define ADD_MAIN_H
/**
* @file
*/
#include <stdio.h>
#include <mathmech/messages.h>
#include <mathmech/var_types.h>
/**
* @fn error_checking
*/
int error_checking (const char *aglinp, const system_info _system_info,
const char *input, const char *output);
/**
* @brief function that checks errors in input variables
* @code
@ -46,13 +40,10 @@ int error_checking (const char *aglinp, const system_info _system_info,
* @return 14 - error in 'aglinp'
* @return 0 - exit without errors
*/
int error_checking (const char *aglinp, const system_info _system_info,
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
@ -68,13 +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 set_defaults
*/
int set_defaults (char *aglinp, system_info *_system_info, char *input, int *log, char *output,
int *quiet);
/**
* @brief function that sets default values of variables
* @code
@ -90,6 +78,8 @@ int set_defaults (char *aglinp, system_info *_system_info, char *input, int *log
*
* @return 0 - exit without errors
*/
int set_defaults (char *aglinp, system_info *_system_info, char *input, int *log, char *output,
int *quiet);
#endif /* ADD_MAIN_H */

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@ -7,7 +7,11 @@
* ----------------------------------------------------------------------------
*/
/**
* @file
* @file main.c
* Source code of agl
* @author Evgeniy Alekseev (arcanis)
* @copyright Beerware
* @bug No known bugs
*/
#include <math.h>

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@ -7,7 +7,11 @@
* ----------------------------------------------------------------------------
*/
/**
* @file
* @file add_main.c
* 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 @@
* ----------------------------------------------------------------------------
*/
/**
* @file
* @file add_main.h
* Header of envir
* @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 char *output);
/**
* @brief function that checks errors in input variables
* @code
@ -36,13 +35,10 @@ int error_checking (const system_info _system_info, const char *input,
* @return 13 - error in 'output'
* @return 0 - exit without errors
*/
int error_checking (const system_info _system_info, 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
@ -58,13 +54,10 @@ 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 *num_of_mol,
char *output, int *quiet, float *rad);
/**
* @brief function that sets default values of variables
* @code
@ -82,6 +75,8 @@ int set_defaults (system_info *_system_info, char *input, int *log, int *num_of_
*
* @return 0 - exit without errors
*/
int set_defaults (system_info *_system_info, char *input, int *log, int *num_of_mol,
char *output, int *quiet, float *rad);
#endif /* ADD_MAIN_H */

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@ -7,7 +7,11 @@
* ----------------------------------------------------------------------------
*/
/**
* @file
* @file main.c
* Source code of envir
* @author Evgeniy Alekseev (arcanis)
* @copyright Beerware
* @bug No known bugs
*/
#include <math.h>

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@ -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
#define ABOUTWINDOW_H

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@ -6,6 +6,14 @@
* 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>

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@ -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
#define AGGLWINDOW_H

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@ -6,6 +6,14 @@
* 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>

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@ -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

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@ -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>

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@ -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

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@ -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"

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@ -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

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@ -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"

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@ -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

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@ -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>

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@ -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

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@ -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>

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@ -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>

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@ -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

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@ -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>

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@ -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

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@ -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>

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@ -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

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@ -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>

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@ -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

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@ -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>

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@ -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

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@ -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 */

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@ -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 */

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@ -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 */

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@ -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 */

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@ -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 */

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@ -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 */

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@ -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 */

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@ -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 */

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@ -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 */

View File

@ -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 */

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@ -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 */

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@ -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 */

View File

@ -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 */

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@ -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 */

View File

@ -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 */

View File

@ -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 */

View File

@ -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 */

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@ -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 */

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@ -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 */

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@ -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>

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@ -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>

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@ -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>

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@ -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>

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@ -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>

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@ -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>

View File

@ -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>

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@ -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>

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@ -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>

View File

@ -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>

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@ -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>

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@ -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>

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@ -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>

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@ -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>

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@ -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>

View File

@ -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>

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@ -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>

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@ -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>

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@ -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>

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@ -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>

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@ -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 */

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@ -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>

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@ -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>

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@ -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 */

View File

@ -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>

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@ -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>

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@ -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 */

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@ -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>

View File

@ -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>

View File

@ -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 */

View File

@ -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>