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added structure to all functions of library

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arcan1s
2014-01-28 03:11:30 +04:00
parent 38eb392e32
commit d88f3b317f
44 changed files with 945 additions and 819 deletions
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33
mathmech/mm/src/read_gmx.c
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@ -6,24 +6,13 @@
#include <stdio.h>
#include <mathmech/print_trj.h>
#include <mathmech/read_gmx.h>
/**
* @fn translate_coords
*/
int translate_coords (const float coords, const float cell, float *trans)
/**
* @brief funtion that translates coordinate
* @code
* translate_coords (coords[3*i+j], cell[j], trans);
* @endcode
*
* @param coords coordinate
* @param cell cell size
* @param trans massive of translated coordinates
*
* @return 0 - exit without errors
*/
{
trans[0] = coords;
trans[1] = coords - cell;
@ -39,26 +28,6 @@ int translate_coords (const float coords, const float cell, float *trans)
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
* rw_gmx (input, step, output, num_types, num_mol, num_atoms, ch_atom_types,
* atom_types, coords);
* @endcode
*
* @param input input file name
* @param step number of trajectory steps
* @param output mask of output files
* @param num_types number of molecule types
* @param num_mol massive of number of molecule of selected type
* @param num_atoms massive of number of atoms of selected molecule
* @param ch_atom_types massive of char atom types
* @param atom_types massive of atom types
* @param coords massive of coordinates
*
* @return 1 - file does not exist
* @return 0 - exit without errors
*/
{
char filename[256], tmp_str[256];
float cell[3], trans[3], r_min;