Reorganization

mathmech/mm_agl/src/set_center.c

@@ -0,0 +1,61 @@
+/**
+ * @file
+ */
+
+
+/**
+ * @fn set_center
+ */
+int set_center (const int num_atoms, const int num_mol, const int *label_mol, 
+                const float *coords, float *centr_coords)
+/**
+ * @brief function that searchs center mass of molecules
+ * @code
+ * set_center (num_of_atoms, num_of_molecules, label_molecules, coords, centr_coords);
+ * @endcode
+ * 
+ * @param num_atoms       number of atoms
+ * @param num_mol         number of molecules
+ * @param label_mol       massive of numbers of molecule for atoms
+ * @param coords          massive of coordinates
+ * @param centr_coords    massive of centered coordinates
+ * 
+ * @return 0              - exit without errors
+ */
+{
+  int at_in_mol, cur_mol, i, j, k;
+  
+/* at_int_mol             number of atoms in molecule
+ * cur_mol                current molecule
+ */
+  
+  for (i=0; i<8*num_mol; i++)
+    for (j=0; j<3; j++)
+      centr_coords[i*3+j] = 0.0;
+  
+  for (i=0; i<8*num_atoms; i++)
+  {
+    if (i < num_atoms)
+      cur_mol = 0;
+    else
+      cur_mol = ((i - num_atoms) % 7) + 1;
+    for (j=0; j<3; j++)
+      centr_coords[3*(8*label_mol[i]+cur_mol)+j] += coords[3*i+j];
+  }
+  
+  at_in_mol = 0;
+  cur_mol = 0;
+  for (i=0; i<num_atoms; i++)
+    if (cur_mol != label_mol[i])
+    {
+      for (j=0; j<8; j++)
+        for (k=0; k<3; k++)
+          centr_coords[3*(8*cur_mol+j)+k] = centr_coords[3*(8*cur_mol+j)+k] / at_in_mol;
+      at_in_mol = 0;
+      cur_mol = label_mol[i];
+    }
+    else
+      at_in_mol++;
+  
+  return 0;
+}