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mathmech/mm/src/print_trj.c

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+/**
+ * @file
+ */
+
+#include <stdio.h>
+
+
+/**
+ * @fn printing_trj
+ */
+int printing_trj (const char *filename, const int atoms, const int num_types, const int *num_mol, 
+                  const int *num_atoms, const char *ch_atom_types, const int *atom_types,
+                  const float *coords)
+/**
+ * @brief function that prints trajectory snapshots
+ * @code
+ * printing_trj (filename, atoms, num_types, num_mol, num_atoms, ch_atom_types, 
+ *               atom_types, coords);
+ * @endcode
+ * 
+ * @param filename        output file name
+ * @param atoms           number of atoms in system
+ * @param num_types       number of molecule types
+ * @param num_mol         massive of number of molecule of selected type
+ * @param num_atoms       massive of number of atoms of selected molecule
+ * @param ch_atom_types   massive of char atom types
+ * @param atom_types      massive of atom types
+ * @param coords          massive of coordinates
+ * 
+ * @return 0              - exit without errors
+ */
+{
+  int cur_mol, cur_type[2], i, j, k, l;
+  FILE *f_out;
+  
+/* cur_mol                number of current molecule
+ * cur_type               number of current atom type
+ * f_out                  output file
+ */
+  
+  cur_mol = 1;
+  f_out = fopen (filename, "w");
+  fprintf (f_out, " %6i\n", atoms);
+  
+  i = 0;
+  while (i < atoms)
+  {
+    cur_type[0] = 0;
+    for (j=0; j<num_types; j++)
+    {
+      for (k=0; k<num_mol[j]; k++)
+      {
+        cur_type[1] = cur_type[0];
+        for (l=0; l<num_atoms[j]; l++)
+        {
+          fprintf (f_out, "%5i  %c%c %12.6f%12.6f%12.6f    %2i %4i\n", i+1, 
+ch_atom_types[2*cur_type[1]+0], ch_atom_types[2*cur_type[1]+1], coords[3*i+0], 
+coords[3*i+1], coords[3*i+2], atom_types[cur_type[1]], cur_mol);
+          cur_type[1]++;
+          i++;
+        }
+        cur_mol++;
+      }
+      cur_type[0] += num_atoms[j];
+    }
+  }
+  
+  fclose (f_out);
+  
+  return 0;
+}