mirror of
https://github.com/arcan1s/moldyn.git
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97 lines
3.2 KiB
C
97 lines
3.2 KiB
C
/* Library for printing aglomerates
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*
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* Usage:
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* printing_agl (input_file, output_file, number_of_molecules,
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* true_label_molecules, num_of_molecules_in_aglomerates, aglomerates,
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* statistic, type_of_aglomerate)
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*/
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#include <stdio.h>
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#include <stdlib.h>
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// prototype
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int graph_analyze (const int, const int *, const int, char *);
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int printing_agl (const char *input, const char *output, const int *connect,
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const int num_mol, const int *true_label_mol, const int *num_mol_agl,
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const int *agl, const int *stat, int *type_agl)
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/* input - name of file with coordinates
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* output - name of output file
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* connect - connectivity graph for all molecules
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* num_mol - number of molecules
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* true_label_mol - massive of true numbers of molecule for atoms
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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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* type_agl - massive of numbers of aglomerate types
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*/
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{
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char iso[256];
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int i, j, k, *label_matrix, *matrix;
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FILE *f_out;
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/* iso - isomorphic graph in database
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* label_matrix - massive of indexes of molecule
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* matrix - connectivity graph
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* f_out - output file
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*/
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f_out = fopen (output, "a");
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// head
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fprintf (f_out, "FILE=%s\nSTATISTIC\n| n | N |\n-----------------\n", input);
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for (i=0; i<num_mol; i++)
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if (stat[i] != 0)
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fprintf (f_out, " %7i %7i \n", i+1, stat[i]);
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fprintf (f_out, "-----------------\n");
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// body
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for (i=0; i<num_mol; i++)
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if (num_mol_agl[i] > 0)
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{
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// creating connectivity graph
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matrix = (int *) malloc (num_mol_agl[i] * num_mol_agl[i] * sizeof (int));
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for (j=0; j<num_mol_agl[i]; j++)
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for (k=0; k<num_mol_agl[i]; k++)
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matrix[num_mol_agl[i]*j+k] = 0;
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label_matrix = (int *) malloc (num_mol * sizeof (int));
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if ((matrix == NULL) ||
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(label_matrix == NULL))
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return 1;
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for (j=0; j<num_mol_agl[i]; j++)
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label_matrix[agl[num_mol*i+j]] = j;
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for (j=0; j<num_mol_agl[i]; j++)
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for (k=j+1; k<num_mol_agl[i]; k++)
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if (connect[num_mol*agl[num_mol*i+j]+agl[num_mol*i+k]] == 1)
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{
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matrix[label_matrix[agl[num_mol*i+j]]*num_mol_agl[i]+label_matrix[agl[num_mol*i+k]]] = 1;
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matrix[label_matrix[agl[num_mol*i+k]]*num_mol_agl[i]+label_matrix[agl[num_mol*i+j]]] = 1;
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}
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// graph topology analyze
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graph_analyze (num_mol_agl[i], matrix, 3, iso);
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// printing class of aglomerate
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fprintf (f_out, "AGL=%i=%s\n", num_mol_agl[i], iso);
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for (j=0; j<num_mol_agl[i]; j++)
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{
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fprintf (f_out, "%7i=", true_label_mol[agl[num_mol*i+j]]);
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for (k=0; k<num_mol_agl[i]; k++)
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{
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if (matrix[j*num_mol_agl[i]+k] == 1)
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fprintf (f_out, "%i,", true_label_mol[agl[num_mol*i+k]]);
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}
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fprintf (f_out, "\n");
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}
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// free memory
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free (matrix);
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free (label_matrix);
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}
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fprintf (f_out, "---------------------------------------------------\n");
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fclose (f_out);
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return 0;
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} |