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https://github.com/arcan1s/moldyn.git
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119 lines
3.3 KiB
C
119 lines
3.3 KiB
C
/* Library for creating connectivity matrix
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*
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* Usage:
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* create_matrix (number_of_molecules, number_of_atoms, label_molecule,
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* type_atoms, coords, number_of_interactions, criteria, connect_matrix)
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*/
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#include <math.h>
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#include <stdio.h>
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#include <stdlib.h>
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float radii (const float *a, const float *b)
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/* a - [x, y, z] first point
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* b - [x, y, z] second point
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*/
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{
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return sqrt (pow((a[0]-b[0]), 2) + pow((a[1]-b[1]), 2) + pow((a[2]-b[2]), 2));
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}
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int create_matrix (int num_mol, int num_atoms, const int *label_mol,
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const int *type_atoms, const float *coords, int num_of_inter,
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const float *crit, int *connect)
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/* num_mol - number of molecules
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* num_atoms - number of atoms
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* label_mol - massive of numbers of molecule for atoms
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* type_atoms - massive of atom types for atoms
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* coords - massive of coordinates
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* num_of_inter - number of different interactions
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* crit - massive of criteria
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* connect - connectivity graph for all molecules
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*/
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{
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float x[2][3];
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int cur_num_inter, i, j, k, l, num_inter, ***label_inter;
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/* x - temporary coordinates
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* cur_num_inter - current number of true interactions
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* num_inter - needed number of true interactions
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* label_inter - temporary massive of true interactions
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*/
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label_inter = (int ***) malloc (num_mol * sizeof (int **));
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for (i=0; i<num_mol; i++)
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{
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label_inter[i] = (int **) malloc (num_mol * sizeof (int *));
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for (j=0; j<num_mol; j++)
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{
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label_inter[i][j] = (int *) malloc (16 * sizeof (int));
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for (k=0; k<16; k++)
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label_inter[i][j][k] = 0;
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}
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}
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// creating initial connectivity matrix
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for (i=0; i<num_atoms*8; i++)
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for (j=i+1; j<num_atoms*8; j++)
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// if atoms from different molecules
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if (label_mol[i] != label_mol[j])
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{
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for (k=0; k<3; k++)
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{
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x[0][k] = coords[3*i+k];
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x[1][k] = coords[3*j+k];
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}
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for (k=0; k<num_of_inter; k++)
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if (crit[16*k+4*type_atoms[i]+type_atoms[j]] != 0.0)
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if (radii (x[0], x[1]) <= crit[16*k+4*type_atoms[i]+type_atoms[j]])
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{
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label_inter[label_mol[i]][label_mol[j]][4*type_atoms[i]+type_atoms[j]] = 1;
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label_inter[label_mol[j]][label_mol[i]][4*type_atoms[i]+type_atoms[j]] = 1;
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}
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}
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for (i=0; i<num_mol; i++)
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for (j=0; j<num_mol; j++)
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connect[i*num_mol+j] = 0;
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// processing of initial connectivity matrix
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for (k=0; k<num_of_inter; k++)
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{
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// determination of the number of interactions
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num_inter = 0;
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for (l=0; l<16; l++)
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if (crit[16*k+l] != 0.0)
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num_inter++;
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for (i=0; i<num_mol; i++)
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for (j=0; j<num_mol; j++)
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{
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cur_num_inter = 0;
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for (l=0; l<16; l++)
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cur_num_inter += label_inter[i][j][l];
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if (cur_num_inter == num_inter)
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{
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connect[i*num_mol+j] = 1;
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connect[j*num_mol+i] = 1;
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}
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}
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}
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// free memory
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for (i=0; i<num_mol; i++)
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{
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for (j=0; j<num_mol; j++)
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free (label_inter[i][j]);
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free (label_inter[i]);
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}
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free (label_inter);
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return 0;
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}
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int main (int argc, char *argv[])
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{
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return 0;
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} |