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arcan1s
2013-07-17 23:25:22 +04:00
parent 709c4564c6
commit 41c6657090
10 changed files with 109169 additions and 60 deletions
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27
stat_new/stat_select.c
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@ -10,15 +10,6 @@
#include <stdlib.h>
float radii (const float *a, const float *b)
/* a - [x, y, z] first point
* b - [x, y, z] second point
*/
{
return sqrt (pow((a[0]-b[0]), 2) + pow((a[1]-b[1]), 2) + pow((a[2]-b[2]), 2));
}
int create_matrix (int num_mol, int num_atoms, const int *label_mol,
const int *type_atoms, const float *coords, int num_of_inter,
const float *crit, int *connect)
@ -32,9 +23,9 @@ int create_matrix (int num_mol, int num_atoms, const int *label_mol,
* connect - connectivity graph for all molecules
*/
{
float x[2][3];
float r;
int cur_num_inter, i, j, k, l, num_inter, ***label_inter;
/* x - temporary coordinates
/* r - radius
* cur_num_inter - current number of true interactions
* num_inter - needed number of true interactions
* label_inter - temporary massive of true interactions
@ -58,17 +49,17 @@ int create_matrix (int num_mol, int num_atoms, const int *label_mol,
// if atoms from different molecules
if (label_mol[i] != label_mol[j])
{
for (k=0; k<3; k++)
{
x[0][k] = coords[3*i+k];
x[1][k] = coords[3*j+k];
}
r = sqrt (pow ((coords[3*i+0]-coords[3*j+0]), 2) +
pow ((coords[3*i+1]-coords[3*j+1]), 2) +
pow ((coords[3*i+2]-coords[3*j+2]), 2));
for (k=0; k<num_of_inter; k++)
if (crit[16*k+4*type_atoms[i]+type_atoms[j]] != 0.0)
if (radii (x[0], x[1]) <= crit[16*k+4*type_atoms[i]+type_atoms[j]])
if (r < crit[16*k+4*type_atoms[i]+type_atoms[j]])
{
label_inter[label_mol[i]][label_mol[j]][4*type_atoms[i]+type_atoms[j]] = 1;
label_inter[label_mol[i]][label_mol[j]][4*type_atoms[j]+type_atoms[i]] = 1;
label_inter[label_mol[j]][label_mol[i]][4*type_atoms[i]+type_atoms[j]] = 1;
label_inter[label_mol[j]][label_mol[i]][4*type_atoms[j]+type_atoms[i]] = 1;
}
}
@ -86,7 +77,7 @@ int create_matrix (int num_mol, int num_atoms, const int *label_mol,
num_inter++;
for (i=0; i<num_mol; i++)
for (j=0; j<num_mol; j++)
for (j=i+1; j<num_mol; j++)
{
cur_num_inter = 0;
for (l=0; l<16; l++)