start moving to another architecture

mathmech/mm/src/stat_print.c

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+/**
+ * @file
+ */
+
+#include <stdio.h>
+#include <stdlib.h>
+
+#include <mathmech/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 agglomerates to output file
+ * @code
+ * printing_agl (input_file, output_file, number_of_molecules, true_label_molecules, 
+ *               num_of_molecules_in_agglomerates, agglomerates, statistic, max_depth, 
+ *               type_of_agglomerate);
+ * @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 agglomerates
+ * @param agl             massive of agglomerates
+ * @param stat            massive of statistic
+ * @param max_depth       maximum depth for check cycles in graph analyze
+ * @param type_agl        massive of number of agglomerate 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
+ */
+  
+/// <b>Work blocks</b>
+  
+  iso = (int *) malloc (max_depth * sizeof (int));
+  if (iso == NULL)
+    return 1;
+  f_out = fopen (output, "a");
+  
+/// <pre>   print header </pre>
+  fprintf (f_out, "FILE=%s\nSTATISTIC\n|   n   |   N   |\n-----------------\n", input);
+  for (i=0; i<num_mol; i++)
+    if (stat[i] != 0)
+      fprintf (f_out, " %7i %7i \n", i+1, stat[i]);
+  fprintf (f_out, "-----------------\n");
+  
+/// <pre>   print body </pre>
+  for (i=0; i<num_mol; i++)
+    if (num_mol_agl[i] > 0)
+    {
+/// <pre>      creating connectivity graph </pre>
+      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<num_mol_agl[i]; j++)
+        for (k=0; k<num_mol_agl[i]; k++)
+          matrix[num_mol_agl[i]*j+k] = 0;
+      
+      for (j=0; j<num_mol_agl[i]; j++)
+        label_matrix[agl[num_mol*i+j]] = j;
+      for (j=0; j<num_mol_agl[i]; j++)
+        for (k=j+1; k<num_mol_agl[i]; k++)
+          if (connect[num_mol*agl[num_mol*i+j]+agl[num_mol*i+k]] == 1)
+          {
+            matrix[label_matrix[agl[num_mol*i+j]]*num_mol_agl[i]+label_matrix[agl[num_mol*i+k]]] = 1;
+            matrix[label_matrix[agl[num_mol*i+k]]*num_mol_agl[i]+label_matrix[agl[num_mol*i+j]]] = 1;
+          }
+
+/// <pre>      graph topology analyze </pre>
+      if (max_depth > 0)
+        error = graph_analyze (num_mol_agl[i], matrix, max_depth, iso);
+      if (error > 0)
+        return 1;
+      
+// print class of agglomerate
+      fprintf (f_out, "AGL=%i=", num_mol_agl[i]);
+      for (j=0; j<max_depth; j++)
+      {
+// number of tails
+        if (j == 0)
+          if ((iso[j] == 0) || ((iso[j] <= 2) && (iso[j] == 0)))
+// not branched
+            type_agl[2]++;
+// branched
+          else
+            type_agl[3]++;
+// 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<num_mol_agl[i]; j++)
+      {
+        fprintf (f_out, "%7i=", true_label_mol[agl[num_mol*i+j]]);
+        for (k=0; k<num_mol_agl[i]; k++)
+          if (matrix[j*num_mol_agl[i]+k] == 1)
+            fprintf (f_out, "%i,", true_label_mol[agl[num_mol*i+k]]);
+        fprintf (f_out, "\n");
+      }
+      
+/// <pre>      free memory </pre>
+      free (matrix);
+      free (label_matrix);
+    }
+  
+  fprintf (f_out, "---------------------------------------------------\n");
+  fclose (f_out);
+  
+/// <pre>   free memory </pre>
+  free (iso);
+  
+  return 0;
+}