--- trunk/OOPSE/libmdtools/Molecule.hpp	2003/04/03 20:19:50	446
+++ trunk/OOPSE/libmdtools/Molecule.hpp	2003/04/09 04:06:43	483
@@ -16,8 +16,6 @@ typedef struct{
   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 
   Bond** myBonds;      // arrays of all the short range interactions
@@ -60,9 +58,12 @@ class Molecule{ (public)
   
   void printMe( void );
 
-  double* getCOM();
-  void moveCOM(double* delta);
+  void getCOM( double COM[3] );
+  void moveCOM( double delta[3] );
+  double getCOMvel( double COMvel[3] );
 
+  void atomicRollCall(int* molMembership);
+
 private:
 
   int stampID;   // the ID in the BASS component stamp array
@@ -74,7 +75,7 @@ class Molecule{ (public)
   int nMembers;  // .. . . . . . .atoms (legacy code) . . . 
   int nExcludes; // . . . . .. .. excludes .. . . 
 
-  int myIndex; // mostly just for debug
+  int myIndex; // mostly just for debug (and for making pressure calcs work)
 
   Atom** myAtoms;     // the array of atoms
   Bond** myBonds;     // arrays of all the short range interactions
@@ -82,7 +83,6 @@ class Molecule{ (public)
   Torsion** myTorsions;
   Exclude** myExcludes; // array of the excluded pairs of long range forces
   
-  double* COM;
 };
 
 #endif