refactoring

2025-07-06 18:45:46 +00:00 · 2013-07-22 15:42:42 +04:00
parent 51d31d0a2f
commit 694751ce09
46 changed files with 1140 additions and 225760 deletions
--- a/statgen/src/stat_print.c
+++ b/statgen/src/stat_print.c
@ -0,0 +1,123 @@
+/* Library for printing aglomerates
+ * 
+ * Usage:
+ *                  printing_agl (input_file, output_file, number_of_molecules, 
+ *          true_label_molecules, num_of_molecules_in_aglomerates, aglomerates, 
+ *                                     statistic, max_depth, type_of_aglomerate)
+ */
+
+#include <stdio.h>
+#include <stdlib.h>
+
+// #include "graph.h"
+
+
+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)
+/* input            - name of file with coordinates
+ * output           - name of output file
+ * connect          - connectivity graph for all molecules
+ * num_mol          - number of molecules
+ * true_label_mol   - massive of true numbers of molecule for atoms
+ * num_mol_agl      - massive of numbers of molecule in aglomerates
+ * agl              - massive of aglomerates
+ * stat             - massive of statistics
+ * max_depth        - max depth for check cycles in graph analyze
+ * type_agl         - massive of numbers of aglomerate types
+ */
+{
+  int 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
+ */
+  
+  iso = (int *) malloc (max_depth * sizeof (int));
+  f_out = fopen (output, "a");
+  
+//   head
+  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");
+  
+//   body
+  for (i=0; i<num_mol; i++)
+    if (num_mol_agl[i] > 0)
+    {
+//       creating connectivity graph
+      matrix = (int *) malloc (num_mol_agl[i] * num_mol_agl[i] * sizeof (int));
+      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;
+      label_matrix = (int *) malloc (num_mol * sizeof (int));
+      if ((matrix == NULL) ||
+        (label_matrix == NULL))
+        return 1;
+      
+      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;
+          }
+
+//       graph topology analyze
+      if (max_depth > 0)
+        graph_analyze (num_mol_agl[i], matrix, max_depth, iso);
+      
+//       printing class of aglomerate
+      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] > 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<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");
+      }
+      
+//       free memory
+      free (matrix);
+      free (label_matrix);
+    }
+  
+  fprintf (f_out, "---------------------------------------------------\n");
+  fclose (f_out);
+  free (iso);
+  return 0;
+}