Reorganization

mathmech/mm_statgen/src/stat_sort.c

@@ -0,0 +1,100 @@
+/**
+ * @file
+ */
+
+#include <stdlib.h>
+
+
+/**
+ * @fn proc_matrix
+ */
+int proc_matrix (const int num_mol, const int *connect, int *num_mol_agl, int *agl, 
+                 int *stat, int *stat_all)
+/**
+ * @brief function that processes connectivity matrix
+ * @code
+ * proc_matrix (number_of_molecules, connect_matrix, num_of_molecules_in_aglomerates, 
+ *              aglomerates, statistic, summary_statistic);
+ * @endcode
+ * 
+ * @param num_mol         number of molecules
+ * @param connect         connectivity graph for all molecules
+ * @param num_mol_agl     massive of number of molecules in aglomerates
+ * @param agl             massive of aglomerates
+ * @param stat            massive of statistic
+ * @param stat_all        massive of summary statistic
+ * 
+ * @return 1              - memory error
+ * @return 0              - exit without errors
+ */
+{
+  int i, j, k, p, *bin;
+  
+  /* p                    weight / graph index
+   * bin                  binary massive of labels
+   */
+  
+/// <b>Work blocks</b>
+  
+// definition and zeroing
+  bin = (int *) malloc (num_mol * sizeof (int));
+  if (bin == NULL)
+    return 1;
+  for (i=0; i<num_mol; i++)
+  {
+    bin[i] = 1;
+    stat[i] = 0;
+    num_mol_agl[i] = 0;
+    for (j=0; j<num_mol; j++)
+      agl[num_mol*i+j] = 0;
+  }
+  
+/// <pre>   select non-bonded molecules </pre>
+  for (i=0; i<num_mol; i++)
+  {
+    p = 0;
+    for (j=0; j<num_mol; j++)
+      p += connect[i*num_mol+j];
+    if (p == 0)
+    {
+      bin[i] = 0;
+      stat[0]++;
+      stat_all[0]++;
+    }
+  }
+  
+/// <pre>   unwraping of connectivity matrix </pre>
+  p = 0;
+  for (i=0; i<num_mol; i++)
+    if (bin[i] == 1)
+    {
+      agl[num_mol*p+num_mol_agl[p]] = i;
+      num_mol_agl[p]++;
+      bin[i] = 0;
+      
+      for (j=0; j<num_mol_agl[p]; j++)
+        for (k=0; k<num_mol; k++)
+          if ((connect[agl[num_mol*p+j]*num_mol+k] == 1) && (bin[k] == 1))
+          {
+            agl[num_mol*p+num_mol_agl[p]] = k;
+            num_mol_agl[p]++;
+            bin[k] = 0;
+          }
+      
+      p++;
+    }
+  
+/// <pre>   filling statistic array </pre>
+  i = 0;
+  while (num_mol_agl[i] > 0)
+  {
+    stat[num_mol_agl[i]-1]++;
+    stat_all[num_mol_agl[i]-1]++;
+    i++;
+  }
+  
+/// <pre>   free memory </pre>
+  free (bin);
+  
+  return 0;
+}