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Added function to define of aglomerate type

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arcan1s
2013-07-21 06:29:47 +04:00
parent 18b0a73bd8
commit 2057208ef6
4 changed files with 160 additions and 30 deletions
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44
statgen/stat_print.c
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@ -10,6 +10,10 @@
#include <stdlib.h>
// prototype
int graph_analyze (const int, const int *, const int, char *);
int printing_agl (const char *input, const char *output, const int *connect,
const int num_mol, const int *true_label_mol, const int *num_mol_agl,
const int *agl, const int *stat, int *type_agl)
@ -24,10 +28,10 @@ int printing_agl (const char *input, const char *output, const int *connect,
* type_agl - massive of numbers of aglomerate types
*/
{
int i, iso, j, k, p, type, *label_matrix, **matrix;
char iso[256];
int i, j, k, *label_matrix, *matrix;
FILE *f_out;
/* iso - isomorphic graph in database
* type - number of cycle in aglomerates
* label_matrix - massive of indexes of molecule
* matrix - connectivity graph
* f_out - output file
@ -47,13 +51,10 @@ int printing_agl (const char *input, const char *output, const int *connect,
if (num_mol_agl[i] > 0)
{
// creating connectivity graph
matrix = (int **) malloc (num_mol_agl[i] * sizeof (int *));
matrix = (int *) malloc (num_mol_agl[i] * num_mol_agl[i] * sizeof (int));
for (j=0; j<num_mol_agl[i]; j++)
{
matrix[j] = (int *) malloc (num_mol_agl[i] * sizeof (int));
for (k=0; k<num_mol_agl[i]; k++)
matrix[j][k] = 0;
}
matrix[num_mol_agl[i]*j+k] = 0;
label_matrix = (int *) malloc (num_mol * sizeof (int));
if ((matrix == NULL) ||
(label_matrix == NULL))
@ -65,42 +66,27 @@ int printing_agl (const char *input, const char *output, const int *connect,
for (k=j+1; k<num_mol_agl[i]; k++)
if (connect[num_mol*agl[num_mol*i+j]+agl[num_mol*i+k]] == 1)
{
matrix[label_matrix[agl[num_mol*i+j]]][label_matrix[agl[num_mol*i+k]]] = 1;
matrix[label_matrix[agl[num_mol*i+k]]][label_matrix[agl[num_mol*i+j]]] = 1;
matrix[label_matrix[agl[num_mol*i+j]]*num_mol_agl[i]+label_matrix[agl[num_mol*i+k]]] = 1;
matrix[label_matrix[agl[num_mol*i+k]]*num_mol_agl[i]+label_matrix[agl[num_mol*i+j]]] = 1;
}
// TODO: analyze of topology
iso = 0;
p = 0;
for (j=0; j<num_mol_agl[i]; j++)
for (k=0; k<num_mol_agl[i]; k++)
p += matrix[j][k];
if (p == (2*num_mol_agl[i]-2))
{
type = 0;
type_agl[0]++;
}
else
{
type = (p - (2*num_mol_agl[i]-2)) / 2;
type_agl[1]++;
}
// graph topology analyze
graph_analyze (num_mol_agl[i], matrix, 3, iso);
// printing class of aglomerate
fprintf (f_out, "AGL=%i=%i=%i\n", num_mol_agl[i], type, iso);
fprintf (f_out, "AGL=%i=%s\n", num_mol_agl[i], iso);
for (j=0; j<num_mol_agl[i]; j++)
{
fprintf (f_out, "%7i=", true_label_mol[agl[num_mol*i+j]]);
for (k=0; k<num_mol_agl[i]; k++)
{
if (matrix[j][k] == 1)
if (matrix[j*num_mol_agl[i]+k] == 1)
fprintf (f_out, "%i,", true_label_mol[agl[num_mol*i+k]]);
}
fprintf (f_out, "\n");
}
// free memory
for (j=0; j<num_mol_agl[i]; j++)
free (matrix[j]);
free (matrix);
free (label_matrix);
}