Beta version

stat_new/Makefile

@@ -7,7 +7,7 @@ SOURCES=main.c coords.c int2str.c stat_print.c stat_select.c stat_sort.c summary
 OBJECTS=$(SOURCES:.c=.o)
 EXECUTABLE=statgen
 
-$(STATGEN): $(SOURCES) $(EXECUTABLE)
+$(PROJECT): $(SOURCES) $(EXECUTABLE)
 
 $(EXECUTABLE): $(OBJECTS)
 	$(CC) $(LDFLAGS) $(OBJECTS) -o $@

stat_new/coords.c

@@ -194,8 +194,8 @@ int reading_coords (char *filename, int type_inter, const int *label_atom,
 //       if x and y >= 0.0 A and z < 0.0 A
     {
       coords[3*tr_num_atoms+0] = not_tr_coords[3*i+0] - cell[0];
-      coords[3*tr_num_atoms+0] = not_tr_coords[3*i+0] - cell[0];
+      coords[3*tr_num_atoms+1] = not_tr_coords[3*i+1] - cell[1];
-      coords[3*tr_num_atoms+0] = not_tr_coords[3*i+0] + cell[0];
+      coords[3*tr_num_atoms+2] = not_tr_coords[3*i+2] + cell[2];
       
       label_mol[tr_num_atoms] = label_mol[i];
       type_atoms[tr_num_atoms] = type_atoms[i];

stat_new/main.c

@@ -4,6 +4,18 @@
 #include <string.h>
 
 
+// prototypes
+char conv (int, int);
+int create_matrix (int, int, const int *, const int *, const float *, int, 
+                   const float *, int *);
+int printing_agl (char *, char *, const int *, int, const int *, const int *, 
+                  const int *, const int *, int *);
+int proc_matrix (int, const int *, int *, int *, int *, int *);
+int reading_coords (char *, int, const int *, const float *, int *, int *, 
+                    int *, int *, int *, float *);
+int summary_statistic (char *, int, int, const int *, const int *);
+
+
 int error_checking (const float *cell, int from, const char *input, 
                     int num_of_inter, const char *output, int to, int type_inter)
 {
@@ -276,10 +288,10 @@ int main (int argc, char *argv[])
     return 1;
   fscanf (f_inp, "%i", &num_atoms);
   fclose (f_inp);
-  coords = (float *) malloc (3 * num_atoms * sizeof (float));
+  coords = (float *) malloc (3 * 8 * num_atoms * sizeof (float));
-  label_mol = (int *) malloc (num_atoms * sizeof (int));
+  label_mol = (int *) malloc (8 * num_atoms * sizeof (int));
-  true_label_mol = (int *) malloc (num_atoms * sizeof (int));
+  true_label_mol = (int *) malloc (8 * num_atoms * sizeof (int));
-  type_atoms = (int *) malloc (num_atoms * sizeof (int));
+  type_atoms = (int *) malloc (8 * num_atoms * sizeof (int));
   
 //   head
   printing_head (output, log, quiet, input, from, to, cell, type_inter, label_atom, 
@@ -302,29 +314,36 @@ int main (int argc, char *argv[])
       agl = (int *) malloc (num_mol * num_mol * sizeof (int));
       connect = (int *) malloc (num_mol * num_mol * sizeof (int));
       num_mol_agl = (int *) malloc (num_mol * sizeof (int));
-      if (num_mol_agl != NULL)
-        printf ("error\n");
       stat = (int *) malloc (num_mol * sizeof (int));
       stat_all = (int *) malloc (num_mol * sizeof (int));
     }
     
-//     analyze
+    for (j=0; j<num_mol; j++)
-    if (error == 0)
     {
-      error = create_matrix (num_mol, num_atoms, label_mol, type_atoms, coords, 
+      num_mol_agl[j] = j;
-                             num_of_inter, crit, connect);
+      printf ("%i - %i\n", j, num_mol_agl[j]);
-      if (error == 0)
+    }
-      {
+    
-        error = proc_matrix (num_mol, connect, num_mol_agl, agl, stat, stat_all);
+//     analyze
-        if (error == 0)
+    error = 1;
-          printing_agl (filename, output, connect, num_mol, true_label_mol, 
+    error = create_matrix (num_mol, num_atoms, label_mol, type_atoms, coords, 
-                        num_mol_agl, agl, stat, type_agl);
+                          num_of_inter, crit, connect);
-      }
+    if (error == 0)
+    {
+      error = 1;
+      error = proc_matrix (num_mol, connect, num_mol_agl, agl, stat, stat_all);
+      if (error == 0)
+        printing_agl (filename, output, connect, num_mol, true_label_mol, 
+                      num_mol_agl, agl, stat, type_agl);
     }
     
-//     tail
-    summary_statistic (output, step, num_mol, type_agl, stat_all);
   }
+  num_mol_agl[num_mol-1] = num_mol;
+  printf ("%i - %i\n", num_mol-1, num_mol_agl[num_mol]);
+
+//     tail
+  summary_statistic (output, step, num_mol, type_agl, stat_all);
+  printf ("%i - %i\n", num_mol-1, num_mol_agl[num_mol]);
 
 //   free memory
   free (agl);
@@ -332,7 +351,8 @@ int main (int argc, char *argv[])
   free (coords);
   free (crit);
   free (label_mol);
-  free (num_mol_agl);
+//   memory crash here
+  free(num_mol_agl);
 //   free (stat);
 //   free (stat_all);
   free (true_label_mol);

stat_new/stat_print.c

@@ -50,26 +50,26 @@ int printing_agl (char *input, char *output, const int *connect, int num_mol,
       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));
+        matrix[j] = (int *) malloc (num_mol_agl[i] * sizeof (int));
         for (k=0; k<num_mol_agl[i]; k++)
-          matrix[i][j] = 0;
+          matrix[j][k] = 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 (j=0; j<num_mol_agl[i]; j++)
-        for (k=0; k<num_mol; k++)
+        for (k=j+1; k<num_mol_agl[i]; k++)
-          if (connect[num_mol*j+k] == 1)
+          if (connect[num_mol*agl[num_mol*i+j]+agl[num_mol*i+k]] == 1)
           {
-            matrix[label_matrix[j]][label_matrix[k]] = 1;
+            matrix[label_matrix[agl[num_mol*i+j]]][label_matrix[agl[num_mol*i+k]]] = 1;
-            matrix[label_matrix[k]][label_matrix[j]] = 1;
+            matrix[label_matrix[agl[num_mol*i+k]]][label_matrix[agl[num_mol*i+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];
+          p += matrix[j][k];
       if (p == (2*num_mol_agl[i]-2))
       {
         type = 0;
@@ -82,19 +82,14 @@ int printing_agl (char *input, char *output, const int *connect, int num_mol,
       }
       
 //       printing class of aglomerate
-      fprintf (f_out, "  %7i=%1i=%-7i\n", num_mol_agl[i], type, iso);
+      fprintf (f_out, "AGL=%i=%i=%i\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)
-          {
+            fprintf (f_out, "%i,", true_label_mol[agl[num_mol*i+k]]);
-            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");
       }
@@ -106,7 +101,7 @@ int printing_agl (char *input, char *output, const int *connect, int num_mol,
       free (label_matrix);
     }
   
-  fclose (f_out);
   fprintf (f_out, "---------------------------------------------------\n");
+  fclose (f_out);
   return 0;
 }

stat_new/stat_select.c

@@ -10,15 +10,6 @@
 #include <stdlib.h>
 
 
-float radii (const float *a, const float *b)
-/* a                - [x, y, z] first point
- * b                - [x, y, z] second point
- */
-{
-  return sqrt (pow((a[0]-b[0]), 2) + pow((a[1]-b[1]), 2) + pow((a[2]-b[2]), 2));
-}
-
-
 int create_matrix (int num_mol, int num_atoms, const int *label_mol, 
                    const int *type_atoms, const float *coords, int num_of_inter, 
                    const float *crit, int *connect)
@@ -32,9 +23,9 @@ int create_matrix (int num_mol, int num_atoms, const int *label_mol,
  * connect          - connectivity graph for all molecules
  */
 {
-  float x[2][3];
+  float r;
   int cur_num_inter, i, j, k, l, num_inter, ***label_inter;
-/* x                - temporary coordinates
+/* r                - radius
  * cur_num_inter    - current number of true interactions
  * num_inter        - needed number of true interactions
  * label_inter      - temporary massive of true interactions
@@ -58,17 +49,17 @@ int create_matrix (int num_mol, int num_atoms, const int *label_mol,
 //       if atoms from different molecules
       if (label_mol[i] != label_mol[j])
       {
-        for (k=0; k<3; k++)
+        r = sqrt (pow ((coords[3*i+0]-coords[3*j+0]), 2) + 
-        {
+          pow ((coords[3*i+1]-coords[3*j+1]), 2) + 
-          x[0][k] = coords[3*i+k];
+          pow ((coords[3*i+2]-coords[3*j+2]), 2));
-          x[1][k] = coords[3*j+k];
-        }
         for (k=0; k<num_of_inter; k++)
           if (crit[16*k+4*type_atoms[i]+type_atoms[j]] != 0.0)
-            if (radii (x[0], x[1]) <= crit[16*k+4*type_atoms[i]+type_atoms[j]])
+            if (r < crit[16*k+4*type_atoms[i]+type_atoms[j]])
             {
               label_inter[label_mol[i]][label_mol[j]][4*type_atoms[i]+type_atoms[j]] = 1;
+              label_inter[label_mol[i]][label_mol[j]][4*type_atoms[j]+type_atoms[i]] = 1;
               label_inter[label_mol[j]][label_mol[i]][4*type_atoms[i]+type_atoms[j]] = 1;
+              label_inter[label_mol[j]][label_mol[i]][4*type_atoms[j]+type_atoms[i]] = 1;
             }
       }
   
@@ -86,7 +77,7 @@ int create_matrix (int num_mol, int num_atoms, const int *label_mol,
         num_inter++;
     
     for (i=0; i<num_mol; i++)
-      for (j=0; j<num_mol; j++)
+      for (j=i+1; j<num_mol; j++)
       {
         cur_num_inter = 0;
         for (l=0; l<16; l++)

stat_new/stat_sort.c

@@ -28,7 +28,7 @@ int proc_matrix (int num_mol, const int *connect, int *num_mol_agl, int *agl,
   bin = (int *) malloc (num_mol * sizeof (int));
   for (i=0; i<num_mol; i++)
   {
-    bin[i] = 0;
+    bin[i] = 1;
     stat[i] = 0;
     num_mol_agl[i] = 0;
     for (j=0; j<num_mol; j++)
@@ -45,6 +45,7 @@ int proc_matrix (int num_mol, const int *connect, int *num_mol_agl, int *agl,
     {
       bin[i] = 0;
       stat[0]++;
+      stat_all[0]++;
     }
   }
   

stat_new/summary_stat.c

@@ -35,7 +35,7 @@ int summary_statistic (char *filename, int step, int num_mol, const int *type_ag
   fprintf (f_out, "SUMMARY STATISTIC:\n");
   fprintf (f_out, "|   n   |   N   |    C    |    p    |    pn    |\n------------------------------------------------\n");
   
-  for (i=0; i<index; i++)
+  for (i=0; i<index+1; i++)
   {
 //     calculating concentrates
     x = stat_all[i];
@@ -48,7 +48,7 @@ int summary_statistic (char *filename, int step, int num_mol, const int *type_ag
     p = x / y;
     pn = (i + 1) * p;
     
-    fprintf (f_out, " %7i %7i %9.2f %9.5f %9.5f\n", i+1, stat_all[i], conc, p, pn);
+    fprintf (f_out, " %7i %7i %9.2f %9.5f %10.5f\n", i+1, stat_all[i], conc, p, pn);
   }
   
 //   types of aglomerates