/** * @file */ #include #include #include "graph.h" /** * @fn printing_agl */ int printing_agl (const char *input, const char *output, const int *connect, const int num_mol, const int *true_label_mol, const int *num_mol_agl, const int *agl, const int *stat, const int max_depth, int *type_agl) /** * @brief function that prints aglomerates to output file * @code * printing_agl (input_file, output_file, number_of_molecules, true_label_molecules, * num_of_molecules_in_aglomerates, aglomerates, statistic, max_depth, * type_of_aglomerate); * @endcode * * @param input input file name * @param output output file name * @param connect connectivity graph for all molecules * @param num_mol number of molecules * @param true_label_mol massive of true numbers of molecule for atoms * @param num_mol_agl massive of number of molecules in aglomerates * @param agl massive of aglomerates * @param stat massive of statistic * @param max_depth maximum depth for check cycles in graph analyze * @param type_agl massive of number of aglomerate types * * @return 1 - memory error * @return 0 - exit without errors */ { int error, i, *iso, j, k, *label_matrix, *matrix; FILE *f_out; /* iso isomorphic graph in database * label_matrix massive of indexes of molecule * matrix connectivity graph * f_out output file */ /// Work blocks iso = (int *) malloc (max_depth * sizeof (int)); if (iso == NULL) return 1; f_out = fopen (output, "a"); ///
   print header 
fprintf (f_out, "FILE=%s\nSTATISTIC\n| n | N |\n-----------------\n", input); for (i=0; i print body for (i=0; i 0) { ///
      creating connectivity graph 
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 graph topology analyze if (max_depth > 0) error = graph_analyze (num_mol_agl[i], matrix, max_depth, iso); if (error > 0) return 1; // print class of aglomerate fprintf (f_out, "AGL=%i=", num_mol_agl[i]); for (j=0; j 2) // branched type_agl[3]++; else // not branched type_agl[2]++; // number of cycles else if (j == 1) if (iso[j] > 0) // cycle type_agl[1]++; else // linear type_agl[0]++; else if (j > 1) // number of n_cycles type_agl[j+2] += iso[j]; fprintf (f_out, "%i.", iso[j]); } fprintf (f_out, "\n"); for (j=0; j free memory free (matrix); free (label_matrix); } fprintf (f_out, "---------------------------------------------------\n"); fclose (f_out); ///
   free memory 
free (iso); return 0; }