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mathmech/mm/src/print_struct.c

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+/**
+ * @file
+ */
+
+#include <stdio.h>
+
+
+/**
+ * @fn print_structure
+ */
+int print_structure (const char *output, const int num_needed_mol, const int *needed_mol, 
+                     const int num_atoms, const int *label_mol, const char *ch_type_atoms, 
+                     const float *coords)
+/**
+ * @brief function that prints structure to pdb file
+ * @code
+ * print_structure (output, num_needed_mol, needed_mol, num_atoms, label_mol, 
+ *                  char_type_atoms, coords);
+ * @endcode
+ * 
+ * @param output          output file name
+ * @param num_needed_mol  number of needed molecules
+ * @param needed_mol      massive of number of needed molecules
+ * @param num_atoms       number of atoms
+ * @param label_mol       massive of numbers of molecule for atoms
+ * @param ch_type_atoms   massive of char atom types
+ * @param coords          massive of coordinates
+ * 
+ * @return 0              - exit without errors
+ */
+{
+  int cur_atom, cur_atom_num, cur_mol, i, j;
+  FILE *f_out;
+  
+/* cur_atom               current atom
+ * cur_atom_num           true atom number
+ * cur_mol                current molecule
+ * f_out                  output file
+ */
+  
+  cur_atom = 1;
+  f_out = fopen (output, "w");
+  
+  for (i=0; i<num_needed_mol; i++)
+    for (j=0; j<8*num_atoms; j++)
+    {
+      if (j < num_atoms)
+      {
+        cur_mol = 0;
+        cur_atom_num = j;
+      }
+      else
+      {
+        cur_mol = ((j - num_atoms) % 7) + 1;
+        cur_atom_num = (j - num_atoms) / 7;
+      }
+      if (needed_mol[i] == (8*label_mol[j]+cur_mol))
+      {
+        fprintf(f_out, "ATOM  %5i %c%c   MOL  %4i    %8.3f%8.3f%8.3f\n", cur_atom, 
+                ch_type_atoms[2*cur_atom_num+0], ch_type_atoms[2*cur_atom_num+1], 
+                i+1, coords[3*j+0], coords[3*j+1], coords[3*j+2]);
+        cur_atom++;
+      }
+    }
+  
+  fclose (f_out);
+  
+  return 0;
+}