From 2809894ad375f5b099a023e77dbcf6df8a7d9074 Mon Sep 17 00:00:00 2001
From: arcan1s <esalexeev@gmail.com>
Date: Tue, 16 Jul 2013 17:01:00 +0400
Subject: [PATCH] Added lib 'stat_print.c'

---
 stat_new/coords        | Bin 13854 -> 13554 bytes
 stat_new/coords.c      |  19 +++----
 stat_new/stat          | Bin 7994 -> 9431 bytes
 stat_new/stat_print.c  | 109 +++++++++++++++++++++++++++++++++++++++++
 stat_new/stat_select.c |  17 +++++++
 stat_new/stat_sort.c   |  35 ++++++++-----
 6 files changed, 158 insertions(+), 22 deletions(-)
 create mode 100644 stat_new/stat_print.c

diff --git a/stat_new/coords b/stat_new/coords
index 82e3cb9c679f9095cc7150703ede2da451a60a40..fc2e2bba43ef71d12e3b6e92d67641d7c0f71205 100755
GIT binary patch
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diff --git a/stat_new/coords.c b/stat_new/coords.c
index df4dbfd..2639307 100644
--- a/stat_new/coords.c
+++ b/stat_new/coords.c
@@ -2,7 +2,8 @@
  * 
  * Usage:
  *                    reading_coords (filename, type_interaction, labels, cell, 
- *   &number_of_molecules, &number_of_atoms, label_molecule, type_atoms, coords)
+ *  &number_of_molecules, &number_of_atoms, true_label_molecule, label_molecule, 
+ *                                                           type_atoms, coords)
  */
 
 #include <stdio.h>
@@ -28,13 +29,15 @@ char conv (int fnumb, int dig_pos)
 
 int reading_coords (char *filename, int type_inter, const int *label_atom, 
                     const float *cell, int *num_mol, int *num_atoms, 
-                    int *label_mol, int *type_atoms, float *coords)
+                    int *true_label_mol, int *label_mol, 
+                    int *type_atoms, float *coords)
 /* filename         - name of file with coordinates
  * type_inter       - type interaction (number of molecules for interaction)
  * label_atom       - types of atom for interaction
  * cell             - cell dimension
  * num_mol          - number of molecules for writing coordinates
  * num_atoms        - number of atoms for writing coordinates
+ * true_label_mol   - massive of true numbers of molecule for atoms
  * label_mol        - massive of numbers of molecule for atoms
  * type_atoms       - massive of atom types for atoms
  * coords           - massive of coordinates
@@ -57,7 +60,7 @@ int reading_coords (char *filename, int type_inter, const int *label_atom,
   *num_mol = 0;
   
 //   Reading file
-  inp = fopen (filename, "r+");
+  inp = fopen (filename, "r");
   if (inp == NULL)
     return 1;
   
@@ -77,9 +80,10 @@ int reading_coords (char *filename, int type_inter, const int *label_atom,
         if (ref_mol != atoi (&file_string[53]))
         {
           ref_mol = atoi (&file_string[53]);
+          true_label_mol[*num_mol] = ref_mol;
           *num_mol = *num_mol + 1;
         }
-        label_mol[*num_atoms] = num_mol - 1;
+        label_mol[*num_atoms] = *num_mol - 1;
         type_atoms[*num_atoms] = j;
         
         *num_atoms = *num_atoms + 1;
@@ -287,13 +291,6 @@ int reading_coords (char *filename, int type_inter, const int *label_atom,
     }
   }
   
-//   Reading number of molecules
-//   *num_mol = 1;
-//   ref_mol = label_mol[0];
-//   for (i=0; i<*num_atoms; i++)
-//     if (ref_mol != label_mol[i])
-//       *num_mol = *num_mol + 1;
-//   
   return 0;
 }
 
diff --git a/stat_new/stat b/stat_new/stat
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GIT binary patch
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diff --git a/stat_new/stat_print.c b/stat_new/stat_print.c
new file mode 100644
index 0000000..df6b145
--- /dev/null
+++ b/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;
+}
\ No newline at end of file
diff --git a/stat_new/stat_select.c b/stat_new/stat_select.c
index c2e2385..909b512 100644
--- a/stat_new/stat_select.c
+++ b/stat_new/stat_select.c
@@ -11,6 +11,9 @@
 
 
 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));
 }
@@ -19,9 +22,23 @@ float radii (const float *a, const float *b)
 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)
+/* num_mol          - number of molecules
+ * num_atoms        - number of atoms
+ * label_mol        - massive of numbers of molecule for atoms
+ * type_atoms       - massive of atom types for atoms
+ * coords           - massive of coordinates
+ * num_of_inter     - number of different interactions
+ * crit             - massive of criteria
+ * connect          - connectivity graph for all molecules
+ */
 {
   float x[2][3];
   int cur_num_inter, i, j, k, l, num_inter, ***label_inter;
+/* x                - temporary coordinates
+ * cur_num_inter    - current number of true interactions
+ * num_inter        - needed number of true interactions
+ * label_inter      - temporary massive of true interactions
+ */
   
   label_inter = (int ***) malloc (num_mol * sizeof (int **));
   for (i=0; i<num_mol; i++)
diff --git a/stat_new/stat_sort.c b/stat_new/stat_sort.c
index 95fcb3d..61ac687 100644
--- a/stat_new/stat_sort.c
+++ b/stat_new/stat_sort.c
@@ -1,28 +1,38 @@
 /* Library for processing connectivity matrix
  * 
  * Usage:
- *    proc_matrix (number_of_molecules, connect_matrix, max_size_of_aglomerates,
- *                      num_of_molecules_in_aglomerates, aglomerates, statistic)
+ *                             proc_matrix (number_of_molecules, connect_matrix, 
+ *   num_of_molecules_in_aglomerates, aglomerates, statistic, summary_statistic)
  */
 
 #include <stdio.h>
 #include <stdlib.h>
 
 
-int proc_matrix (int num_mol, const int *connect, int max_size, int *num_mol_agl, int *agl, int *stat)
+int proc_matrix (int num_mol, const int *connect, int *num_mol_agl, int *agl, 
+                 int *stat, int *stat_all)
+/* num_mol          - number of molecules
+ * connect          - connectivity graph for all molecules
+ * num_mol_agl      - massive of numbers of molecule in aglomerates
+ * agl              - massive of aglomerates
+ * stat             - massive of statistics
+ * stat_all         - massive of summary statistics
+ */
 {
   int i, j, k, p, *bin;
+  /* p              - weight / graph index
+   * bin            - binary massive of labels
+   */
   
 //   definition and zeroing
   bin = (int *) malloc (num_mol * sizeof (int));
   for (i=0; i<num_mol; i++)
-    bin[i] = 0;
-  for (i=0; i<max_size; i++)
   {
+    bin[i] = 0;
     stat[i] = 0;
     num_mol_agl[i] = 0;
-    for (j=0; j<max_size; j++)
-      agl[max_size*i+j] = 0;
+    for (j=0; j<num_mol; j++)
+      agl[num_mol*i+j] = 0;
   }
   
 //   select non-bonded molecules
@@ -43,15 +53,15 @@ int proc_matrix (int num_mol, const int *connect, int max_size, int *num_mol_agl
   for (i=0; i<num_mol; i++)
     if (bin[i] == 1)
     {
-      agl[max_size*p+num_mol_agl[p]] = i;
+      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[max_size*p+j]*num_mol+k] == 1) && (bin[k] == 1))
+          if ((connect[agl[num_mol*p+j]*num_mol+k] == 1) && (bin[k] == 1))
           {
-            agl[max_size*p+num_mol_agl[p]] = k;
+            agl[num_mol*p+num_mol_agl[p]] = k;
             num_mol_agl[p]++;
             bin[k] = 0;
           }
@@ -60,8 +70,11 @@ int proc_matrix (int num_mol, const int *connect, int max_size, int *num_mol_agl
     }
   
 //   filling statistic array
-  for (i=0; i<max_size; i++)
+  for (i=0; i<num_mol; i++)
+  {
     stat[num_mol_agl[i]-1]++;
+    stat_all[num_mol_agl[i]-1]++;
+  }
   
   free (bin);