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83 lines
1.9 KiB
C
83 lines
1.9 KiB
C
/* Library for processing connectivity matrix
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*
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* Usage:
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* proc_matrix (number_of_molecules, connect_matrix,
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* num_of_molecules_in_aglomerates, aglomerates, statistic, summary_statistic)
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*/
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#include <stdio.h>
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#include <stdlib.h>
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int proc_matrix (int num_mol, const int *connect, int *num_mol_agl, int *agl,
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int *stat, int *stat_all)
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/* num_mol - number of molecules
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* connect - connectivity graph for all molecules
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* num_mol_agl - massive of numbers of molecule in aglomerates
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* agl - massive of aglomerates
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* stat - massive of statistics
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* stat_all - massive of summary statistics
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*/
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{
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int i, j, k, p, *bin;
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/* p - weight / graph index
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* bin - binary massive of labels
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*/
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// definition and zeroing
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bin = (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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bin[i] = 1;
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stat[i] = 0;
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num_mol_agl[i] = 0;
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for (j=0; j<num_mol; j++)
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agl[num_mol*i+j] = 0;
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}
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// select non-bonded molecules
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for (i=0; i<num_mol; i++)
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{
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p = 0;
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for (j=0; j<num_mol; j++)
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p += connect[i*num_mol+j];
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if (p == 0)
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{
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bin[i] = 0;
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stat[0]++;
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stat_all[0]++;
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}
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}
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// unwraping of connectivity matrix
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p = 0;
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for (i=0; i<num_mol; i++)
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if (bin[i] == 1)
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{
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agl[num_mol*p+num_mol_agl[p]] = i;
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num_mol_agl[p]++;
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bin[i] = 0;
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for (j=0; j<num_mol_agl[p]; j++)
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for (k=0; k<num_mol; k++)
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if ((connect[agl[num_mol*p+j]*num_mol+k] == 1) && (bin[k] == 1))
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{
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agl[num_mol*p+num_mol_agl[p]] = k;
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num_mol_agl[p]++;
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bin[k] = 0;
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}
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p++;
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}
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// filling statistic array
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for (i=0; i<num_mol; i++)
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{
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stat[num_mol_agl[i]-1]++;
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stat_all[num_mol_agl[i]-1]++;
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}
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free (bin);
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return 0;
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} |