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Added lib 'stat_select.c'

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arcan1s
2013-07-16 04:01:37 +04:00
parent 51bf658d18
commit 9957e98086
5 changed files with 194 additions and 11 deletions
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49
stat_new/coords.c
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@ -1,8 +1,10 @@
/* Usage:
* reading_coords(filename, label, coords)
/* Library for reading coordinates from input file
*
* Usage:
* reading_coords (filename, type_interaction, labels, cell,
* &number_of_molecules, &number_of_atoms, label_molecule, type_atoms, coords)
*/
#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
@ -24,29 +26,42 @@ char conv (int fnumb, int dig_pos)
}
int reading_coords (char *filename, int type_inter, int *label_atom, float *cell, int *label_mol, int *num_atoms, float *coords, int *type_atoms)
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)
/* filename - name of file with coordinates
* type_inter - type interaction (number of molecules for interaction)
* label_atom - types of atom for interaction
* cell - cell dimention
* label_mol - massive of numbers of molecule for atoms
* cell - cell dimension
* num_mol - number of molecules for writing coordinates
* num_atoms - number of atoms for writing coordinates
* coords - massive of coordinates
* label_mol - massive of numbers of molecule for atoms
* type_atoms - massive of atom types for atoms
* coords - massive of coordinates
*/
{
char file_string[256];
int atoms, i, j, tr_num_atoms, ref_mol, x, y, z;
float not_tr_coords[750000], ref[3];
FILE *inp;
/* file_string - temp string variable
* atoms - total number of atoms in system
* tr_num_atoms - number of translated atoms for writing coordinates (m.b. 8*num_atoms)
* ref_mol - number of molecule for reference
* not_tr_coords - not translated coordinates
* ref - coordinates of reference molecule
* inp - file with input data
*/
*num_atoms = 0;
*num_mol = 0;
// Reading file
inp = fopen (filename, "r+");
if (inp == NULL)
return 1;
ref_mol = -1;
fscanf (inp, "%i", &atoms);
for (i=0; i<atoms; i++)
{
@ -59,7 +74,12 @@ int reading_coords (char *filename, int type_inter, int *label_atom, float *cell
not_tr_coords[3**num_atoms+1] = atof (&file_string[23]);
not_tr_coords[3**num_atoms+2] = atof (&file_string[35]);
label_mol[*num_atoms] = atoi (&file_string[53]);
if (ref_mol != atoi (&file_string[53]))
{
ref_mol = atoi (&file_string[53]);
*num_mol = *num_mol + 1;
}
label_mol[*num_atoms] = num_mol - 1;
type_atoms[*num_atoms] = j;
*num_atoms = *num_atoms + 1;
@ -267,13 +287,20 @@ int reading_coords (char *filename, int type_inter, int *label_atom, float *cell
}
}
// 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;
}
int main (int argc, char *argv[])
{
// int i, label_atom[5], label_mol[200000], num_atoms, type_atoms[200000];
// int i, label_atom[5], label_mol[200000], num_atoms, num_mol, type_atoms[200000];
// float a[600000], cell[3];
//
// for (i=0; i<5; i++)
@ -283,7 +310,7 @@ int main (int argc, char *argv[])
// cell[1] = 34.7930;
// cell[2] = 34.7925;
//
// reading_coords ("oct.001", 1, label_atom, cell, label_mol, &num_atoms, a, type_atoms);
// reading_coords ("oct.001", 1, label_atom, cell, &num_mol, &num_atoms, label_mol, type_atoms, a);
//
return 0;
}