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Added lib 'stat_print.c'

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arcan1s
2013-07-16 17:01:00 +04:00
parent 3f30e2b1e8
commit 2809894ad3
6 changed files with 158 additions and 22 deletions
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19
stat_new/coords.c
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@ -2,7 +2,8 @@
*
* Usage:
* reading_coords (filename, type_interaction, labels, cell,
* &number_of_molecules, &number_of_atoms, label_molecule, type_atoms, coords)
* &number_of_molecules, &number_of_atoms, true_label_molecule, label_molecule,
* type_atoms, coords)
*/
#include <stdio.h>
@ -28,13 +29,15 @@ char conv (int fnumb, int dig_pos)
int reading_coords (char *filename, int type_inter, const int *label_atom,
const float *cell, int *num_mol, int *num_atoms,
int *label_mol, int *type_atoms, float *coords)
int *true_label_mol, int *label_mol,
int *type_atoms, float *coords)
/* filename - name of file with coordinates
* type_inter - type interaction (number of molecules for interaction)
* label_atom - types of atom for interaction
* cell - cell dimension
* num_mol - number of molecules for writing coordinates
* num_atoms - number of atoms for writing coordinates
* true_label_mol - massive of true numbers of molecule for atoms
* label_mol - massive of numbers of molecule for atoms
* type_atoms - massive of atom types for atoms
* coords - massive of coordinates
@ -57,7 +60,7 @@ int reading_coords (char *filename, int type_inter, const int *label_atom,
*num_mol = 0;
// Reading file
inp = fopen (filename, "r+");
inp = fopen (filename, "r");
if (inp == NULL)
return 1;
@ -77,9 +80,10 @@ int reading_coords (char *filename, int type_inter, const int *label_atom,
if (ref_mol != atoi (&file_string[53]))
{
ref_mol = atoi (&file_string[53]);
true_label_mol[*num_mol] = ref_mol;
*num_mol = *num_mol + 1;
}
label_mol[*num_atoms] = num_mol - 1;
label_mol[*num_atoms] = *num_mol - 1;
type_atoms[*num_atoms] = j;
*num_atoms = *num_atoms + 1;
@ -287,13 +291,6 @@ int reading_coords (char *filename, int type_inter, const int *label_atom,
}
}
// Reading number of molecules
// *num_mol = 1;
// ref_mol = label_mol[0];
// for (i=0; i<*num_atoms; i++)
// if (ref_mol != label_mol[i])
// *num_mol = *num_mol + 1;
//
return 0;
}