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Release statgen 1.0.0

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+ added messages
  + added error checking
  * some bug fix
This commit is contained in:
arcan1s
2013-07-19 17:09:58 +04:00
parent 41c6657090
commit 6426504bba
12 changed files with 113655 additions and 0 deletions
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87
statgen/stat_sort.c Normal file
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/* Library for processing connectivity matrix
*
* Usage:
* proc_matrix (number_of_molecules, connect_matrix,
* num_of_molecules_in_aglomerates, aglomerates, statistic, summary_statistic)
*/
#include <stdio.h>
#include <stdlib.h>
int proc_matrix (int num_mol, const int *connect, int *num_mol_agl, int *agl,
int *stat, int *stat_all)
/* num_mol - number of molecules
* connect - connectivity graph for all molecules
* num_mol_agl - massive of numbers of molecule in aglomerates
* agl - massive of aglomerates
* stat - massive of statistics
* stat_all - massive of summary statistics
*/
{
int i, j, k, p, *bin;
/* p - weight / graph index
* bin - binary massive of labels
*/
// definition and zeroing
bin = (int *) malloc (num_mol * sizeof (int));
if (bin == NULL)
return 1;
for (i=0; i<num_mol; i++)
{
bin[i] = 1;
stat[i] = 0;
num_mol_agl[i] = 0;
for (j=0; j<num_mol; j++)
agl[num_mol*i+j] = 0;
}
// select non-bonded molecules
for (i=0; i<num_mol; i++)
{
p = 0;
for (j=0; j<num_mol; j++)
p += connect[i*num_mol+j];
if (p == 0)
{
bin[i] = 0;
stat[0]++;
stat_all[0]++;
}
}
// unwraping of connectivity matrix
p = 0;
for (i=0; i<num_mol; i++)
if (bin[i] == 1)
{
agl[num_mol*p+num_mol_agl[p]] = i;
num_mol_agl[p]++;
bin[i] = 0;
for (j=0; j<num_mol_agl[p]; j++)
for (k=0; k<num_mol; k++)
if ((connect[agl[num_mol*p+j]*num_mol+k] == 1) && (bin[k] == 1))
{
agl[num_mol*p+num_mol_agl[p]] = k;
num_mol_agl[p]++;
bin[k] = 0;
}
p++;
}
// filling statistic array
i = 0;
while (num_mol_agl[i] > 0)
{
stat[num_mol_agl[i]-1]++;
stat_all[num_mol_agl[i]-1]++;
i++;
}
free (bin);
return 0;
}