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100 lines
2.2 KiB
C
100 lines
2.2 KiB
C
/**
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* @file
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*/
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#include <stdlib.h>
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/**
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* @fn proc_matrix
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*/
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int proc_matrix (const 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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/**
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* @brief function that processes connectivity matrix
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* @code
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* proc_matrix (number_of_molecules, connect_matrix, num_of_molecules_in_agglomerates,
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* agglomerates, statistic, summary_statistic);
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* @endcode
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*
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* @param num_mol number of molecules
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* @param connect connectivity graph for all molecules
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* @param num_mol_agl massive of number of molecules in agglomerates
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* @param agl massive of agglomerates
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* @param stat massive of statistic
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* @param stat_all massive of summary statistic
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*
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* @return 1 - memory error
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* @return 0 - exit without errors
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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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/// <b>Work blocks</b>
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// definition and zeroing
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bin = (int *) malloc (num_mol * sizeof (int));
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if (bin == NULL)
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return 1;
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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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/// <pre> select non-bonded molecules </pre>
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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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/// <pre> unwraping of connectivity matrix </pre>
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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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/// <pre> filling statistic array </pre>
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i = 0;
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while (num_mol_agl[i] > 0)
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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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i++;
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}
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/// <pre> free memory </pre>
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free (bin);
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return 0;
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} |