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Prerelease statgen 1.0.1

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arcan1s
2013-07-22 19:20:19 +04:00
parent 694751ce09
commit 7af8a487c1
10 changed files with 92 additions and 1317 deletions
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16
statgen/src/stat_print.c
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@ -27,7 +27,7 @@ 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, *label_matrix, *matrix;
int error, i, *iso, j, k, *label_matrix, *matrix;
FILE *f_out;
/* iso - isomorphic graph in database
* label_matrix - massive of indexes of molecule
@ -36,6 +36,8 @@ int printing_agl (const char *input, const char *output, const int *connect,
*/
iso = (int *) malloc (max_depth * sizeof (int));
if (iso == NULL)
return 1;
f_out = fopen (output, "a");
// head
@ -50,14 +52,14 @@ 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] * num_mol_agl[i] * sizeof (int));
for (j=0; j<num_mol_agl[i]; j++)
for (k=0; k<num_mol_agl[i]; k++)
matrix[num_mol_agl[i]*j+k] = 0;
label_matrix = (int *) malloc (num_mol * sizeof (int));
matrix = (int *) malloc (num_mol_agl[i] * num_mol_agl[i] * sizeof (int));
if ((matrix == NULL) ||
(label_matrix == NULL))
return 1;
for (j=0; j<num_mol_agl[i]; j++)
for (k=0; k<num_mol_agl[i]; k++)
matrix[num_mol_agl[i]*j+k] = 0;
for (j=0; j<num_mol_agl[i]; j++)
label_matrix[agl[num_mol*i+j]] = j;
@ -71,7 +73,9 @@ int printing_agl (const char *input, const char *output, const int *connect,
// graph topology analyze
if (max_depth > 0)
graph_analyze (num_mol_agl[i], matrix, max_depth, iso);
error = graph_analyze (num_mol_agl[i], matrix, max_depth, iso);
if (error > 0)
return 1;
// printing class of aglomerate
fprintf (f_out, "AGL=%i=", num_mol_agl[i]);