Added lib 'stat_print.c'

stat_new/stat_print.c

@@ -0,0 +1,109 @@
+/* Library for printing aglomerates
+ * 
+ * Usage:
+ *                  printing_agl (input_file, output_file, number_of_molecules, 
+ * true_label_molecules, num_of_molecules_in_aglomerates, aglomerates, statistic)
+ */
+
+#include <stdio.h>
+#include <stdlib.h>
+
+
+int printing_agl (char *input, char *output, const int *connect, int num_mol, 
+                  const int *true_label_mol, const int *num_mol_agl, 
+                  const int *agl, const int *stat)
+/* 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
+ */
+{
+  int i, iso, j, k, p, type, *label_matrix, **matrix;
+  FILE *f_out;
+/* iso              - isomorphic graph in database
+ * type             - number of cycle in aglomerates
+ * label_matrix     - massive of indexes of molecule
+ * matrix           - connectivity graph
+ */
+  
+  f_out = fopen (output, "a");
+  
+//   head
+  fprintf (f_out, "FILE=%s\nSTATISTIC:\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] * sizeof (int *));
+      for (j=0; j<num_mol_agl[i]; j++)
+      {
+        matrix[i] = (int *) malloc (num_mol_agl[i] * sizeof (int));
+        for (k=0; k<num_mol_agl[i]; k++)
+          matrix[i][j] = 0;
+      }
+      label_matrix = (int *) malloc (num_mol * sizeof (int));
+      for (j=0; j<num_mol_agl[i]; j++)
+        label_matrix[agl[num_mol*i+j]] = j;
+      for (j=0; j<num_mol; j++)
+        for (k=0; k<num_mol; k++)
+          if (connect[num_mol*j+k] == 1)
+          {
+            matrix[label_matrix[j]][label_matrix[k]] = 1;
+            matrix[label_matrix[k]][label_matrix[j]] = 1;
+          }
+//       TODO: analyze of topology
+      iso = 0;
+      p = 0;
+      for (j=0; j<num_mol_agl[i]; j++)
+        for (k=0; k<num_mol_agl[i]; k++)
+          p += matrix[i][j];
+      if (p == (2*num_mol_agl[i]-2))
+        type = 0;
+      else
+        type = (p - (2*num_mol_agl[i]-2)) / 2;
+      
+//       printing class of aglomerate
+      fprintf (f_out, "  %7i=%1i=%-7i\n", num_mol_agl[i], type, iso);
+      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][k] == 1)
+          {
+            if (k == 0)
+              fprintf (f_out, "%7i", true_label_mol[agl[num_mol*i+k]]);
+            else
+              fprintf (f_out, ",%7i", true_label_mol[agl[num_mol*i+k]]);
+          }
+        }
+        fprintf (f_out, "\n");
+      }
+      
+//       free memory
+      for (j=0; j<num_mol_agl[i]; j++)
+        free (matrix[j]);
+      free (matrix);
+      free (label_matrix);
+    }
+  
+  fclose (f_out);
+  fprintf (f_out, "---------------------------------------------------\n");
+  return 0;
+}
+
+
+int main (int argc, char *argv[])
+{
+  return 0;
+}