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arcan1s
2013-07-28 04:03:28 +04:00
parent 1af86034e7
commit 7cab7c785f
48 changed files with 5349 additions and 297 deletions
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30
envir/src/set_center.c
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@ -1,3 +1,7 @@
/**
* @file
*/
/* Library for search center mass of molecules
*
* Usage:
@ -6,18 +10,30 @@
*/
/**
* @fn set_center
*/
int set_center (const int num_atoms, const int num_mol, const int *label_mol,
const float *coords, float *centr_coords)
/* num_atoms - number of atoms for writing coordinates
* num_mol - number of molecules for writing coordinates
* label_mol - massive of numbers of molecule for atoms
* coords - massive of coordinates
* coords - massive of coordinates of center molecules
/**
* @brief function that searchs center mass of molecules
* @code
* set_center (num_of_atoms, num_of_molecules, label_molecules, coords, centr_coords);
* @endcode
*
* @param num_atoms number of atoms
* @param num_mol number of molecules
* @param label_mol massive of numbers of molecule for atoms
* @param coords massive of coordinates
* @param centr_coords massive of centered coordinates
*
* @return 0 - exit without errors
*/
{
int at_in_mol, cur_mol, i, j, k;
/* at_int_mol - number of atoms in molecule
* cur_mol - current molecule
/* at_int_mol number of atoms in molecule
* cur_mol current molecule
*/
for (i=0; i<8*num_mol; i++)