mirror of
https://github.com/arcan1s/moldyn.git
synced 2025-07-14 22:35:51 +00:00
47 lines
1.6 KiB
C
47 lines
1.6 KiB
C
/*
|
|
* ----------------------------------------------------------------------------
|
|
* "THE BEER-WARE LICENSE" (Revision 42):
|
|
* Evgeniy Alekseev wrote this file. As long as you retain this notice you
|
|
* can do whatever you want with this stuff. If we meet some day, and you think
|
|
* this stuff is worth it, you can buy me a beer in return
|
|
* ----------------------------------------------------------------------------
|
|
*/
|
|
/**
|
|
* @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
|
|
|
|
|
|
/**
|
|
* @brief function that read PUMA trajectory file and write to output
|
|
* @code
|
|
* rw_puma (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
|
|
*/
|
|
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 */
|