--- trunk/OOPSE/libmdtools/Molecule.hpp	2003/03/31 21:50:59	438
+++ trunk/OOPSE/libmdtools/Molecule.hpp	2003/04/03 20:19:50	446
@@ -15,6 +15,8 @@ typedef struct{
   int nTorsions; // .. . . .. . . torsions . . .. . . 
   int nOriented; // .. . . . .. . oriented atoms . . . 
   int nExcludes; // . . .. . . . .exclude pairs.. . . . 
+
+  double* COM;   // the location of the center of mass of the molecule
   
   Atom** myAtoms;      // the array of atoms
   Exclude** myExcludes;// the array of Excluded pairs 
@@ -57,8 +59,10 @@ class Molecule{ (public)
   double getPotential( void );
   
   void printMe( void );
-  
 
+  double* getCOM();
+  void moveCOM(double* delta);
+
 private:
 
   int stampID;   // the ID in the BASS component stamp array
@@ -78,6 +82,7 @@ class Molecule{ (public)
   Torsion** myTorsions;
   Exclude** myExcludes; // array of the excluded pairs of long range forces
   
+  double* COM;
 };
 
 #endif