mirror of
https://github.com/arcan1s/moldyn.git
synced 2025-07-16 07:10:00 +00:00
edited documentation
This commit is contained in:
@ -7,18 +7,17 @@
|
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* ----------------------------------------------------------------------------
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*/
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/**
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* @file
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* @file atom_types.h
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* Header of mathmech library
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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 ATOM_TYPES_H
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#define ATOM_TYPES_H
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/**
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* @fn reading_atoms
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*/
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int reading_atoms (const char *input_at, int *num_types, int *num_mol, int *num_atoms,
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char *ch_atom_types, int *atom_types, const int total_types);
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/**
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* @brief function that reads atom types from input file
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* @code
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@ -39,6 +38,8 @@ int reading_atoms (const char *input_at, int *num_types, int *num_mol, int *num_
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* @return 3 - memory error
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* @return 0 - exit without errors
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*/
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int reading_atoms (const char *input_at, int *num_types, int *num_mol, int *num_atoms,
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char *ch_atom_types, int *atom_types, const int total_types);
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#endif /* ATOM_TYPES_H */
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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 coords.h
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* Header of mathmech library
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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 COORDS_H
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@ -16,12 +20,6 @@
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#include <mathmech/var_types.h>
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/**
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* @fn reading_coords
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*/
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int reading_coords (const int mode, const char *filename, const int type_inter,
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const int *label_atom, system_info *_system_info,
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int *true_label_mol, atom_info *_atom_info);
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/**
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* @brief function that reads coordinates from special file format
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* @code
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@ -45,6 +43,9 @@ int reading_coords (const int mode, const char *filename, const int type_inter,
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* @return 3 - memory error
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* @return 0 - exit without errors
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*/
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int reading_coords (const int mode, const char *filename, const int type_inter,
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const int *label_atom, system_info *_system_info,
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int *true_label_mol, atom_info *_atom_info);
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#endif /* COORDS_H */
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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 envir_search.h
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* Header of mathmech library
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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 ENVIR_SEARCH_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 search_envir
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*/
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int search_envir (const int num_of_mol, const system_info _system_info, const float *centr_coords,
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const double rad, int *needed_mol, int *num_needed_mol);
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/**
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* @brief function that searchs environment
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* @code
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@ -37,6 +36,8 @@ int search_envir (const int num_of_mol, const system_info _system_info, const fl
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*
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* @return 0 - exit without errors
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*/
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int search_envir (const int num_of_mol, const system_info _system_info, const float *centr_coords,
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const double rad, int *needed_mol, int *num_needed_mol);
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#endif /* ENVIR_SEARCH_H */
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|
@ -7,17 +7,17 @@
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* ----------------------------------------------------------------------------
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*/
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/**
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* @file
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* @file graph.h
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||||
* Header of mathmech library
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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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||||
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#ifndef GRAPH_H
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#define GRAPH_H
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/**
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* @fn check_cycle
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*/
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int check_cycle (const int N, const int *pn);
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/**
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* @brief function that calculates number of cycles in graph
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* @code
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||||
@ -29,12 +29,9 @@ int check_cycle (const int N, const int *pn);
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*
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* @return number of cycles
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||||
*/
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int check_cycle (const int N, const int *pn);
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/**
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* @fn check_cycle_size
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*/
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int check_cycle_size (const int N, const int *matrix, const int depth, int *n_cycle);
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/**
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* @brief function that returns number of cycles different size
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* @code
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@ -50,12 +47,9 @@ int check_cycle_size (const int N, const int *matrix, const int depth, int *n_cy
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* @return 1 - memory error
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* @return 0 - exit without errors
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||||
*/
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int check_cycle_size (const int N, const int *matrix, const int depth, int *n_cycle);
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/**
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* @fn check_tail
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*/
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int check_tail (const int *pn);
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/**
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* @brief function that calculates number of tails
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* @code
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||||
@ -66,12 +60,9 @@ int check_tail (const int *pn);
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*
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* @return number of tails
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*/
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int check_tail (const int *pn);
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/**
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* @fn graph_analyze
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*/
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int graph_analyze (const int N, const int *matrix, const int max_depth, int *iso);
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/**
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* @brief function that analyzes graph isomorhic class
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* @code
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||||
@ -86,6 +77,7 @@ int graph_analyze (const int N, const int *matrix, const int max_depth, int *iso
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||||
* @return 1 - memory error
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||||
* @return 0 - exit without errors
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||||
*/
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||||
int graph_analyze (const int N, const int *matrix, const int max_depth, int *iso);
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||||
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#endif /* GRAPH_H */
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|
@ -7,17 +7,17 @@
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||||
* ----------------------------------------------------------------------------
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||||
*/
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||||
/**
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||||
* @file
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||||
* @file messages.h
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||||
* Header of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
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||||
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||||
#ifndef MESSAGES_H
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||||
#define MESSAGES_H
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/**
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||||
* @fn message
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||||
*/
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||||
int message (const int log, const int mode, const char *text, FILE *output);
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||||
/**
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||||
* @brief function that prints messages to output
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||||
* @code
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||||
@ -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
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||||
*/
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||||
int message (const int log, const int mode, const char *text, FILE *output);
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||||
|
||||
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||||
#endif /* MESSAGES_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 print_struct.h
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||||
* Header of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef PRINT_STRUCT_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 print_structure
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||||
*/
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||||
int print_structure (const char *output, const int num_needed_mol, const int *needed_mol,
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||||
const system_info _system_info, const atom_info *_atom_info);
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||||
/**
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||||
* @brief function that prints structure to pdb file
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||||
* @code
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||||
@ -35,6 +34,8 @@ int print_structure (const char *output, const int num_needed_mol, const int *ne
|
||||
*
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||||
* @return 0 - exit without errors
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||||
*/
|
||||
int print_structure (const char *output, const int num_needed_mol, const int *needed_mol,
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||||
const system_info _system_info, const atom_info *_atom_info);
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||||
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||||
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||||
#endif /* PRINT_STRUCT_H */
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||||
|
@ -7,19 +7,17 @@
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||||
* ----------------------------------------------------------------------------
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||||
*/
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||||
/**
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||||
* @file
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||||
* @file print_trj.h
|
||||
* Header of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef PRINT_TRJ_H
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||||
#define PRINT_TRJ_H
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||||
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/**
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* @fn printing_trj
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||||
*/
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int printing_trj (const char *filename, const int atoms, const int num_types, const int *num_mol,
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const int *num_atoms, const char *ch_atom_types, const int *atom_types,
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||||
const float *coords);
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||||
/**
|
||||
* @brief function that prints trajectory snapshots
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||||
* @code
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||||
@ -38,6 +36,9 @@ int printing_trj (const char *filename, const int atoms, const int num_types, co
|
||||
*
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||||
* @return 0 - exit without errors
|
||||
*/
|
||||
int printing_trj (const char *filename, const int atoms, const int num_types, const int *num_mol,
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||||
const int *num_atoms, const char *ch_atom_types, const int *atom_types,
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||||
const float *coords);
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||||
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||||
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||||
#endif /* PRINT_TRJ_H */
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||||
|
@ -7,7 +7,11 @@
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||||
* ----------------------------------------------------------------------------
|
||||
*/
|
||||
/**
|
||||
* @file
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||||
* @file radf.h
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||||
* Header of mathmech library
|
||||
* @author Evgeniy Alekseev (arcanis)
|
||||
* @copyright Beerware
|
||||
* @bug No known bugs
|
||||
*/
|
||||
|
||||
#ifndef RADF_H
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@ -16,11 +20,6 @@
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||||
#include <mathmech/var_types.h>
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||||
|
||||
|
||||
/**
|
||||
* @fn search_rdf
|
||||
*/
|
||||
int search_rdf (const system_info _system_info, const atom_info *_atom_info,
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||||
const radf_info _radf_info, int *radf);
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||||
/**
|
||||
* @brief function that searchs molecule for rdf massive
|
||||
* @code
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||||
@ -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);
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||||
|
||||
|
||||
/**
|
||||
* @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);
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||||
/**
|
||||
* @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>
|
||||
|
Reference in New Issue
Block a user