--- trunk/OOPSE/libmdtools/Molecule.hpp	2003/03/26 20:22:02	407
+++ trunk/OOPSE/libmdtools/Molecule.hpp	2004/04/12 20:32:20	1097
@@ -4,6 +4,7 @@
 #include "Atom.hpp"
 #include "SRI.hpp"
 #include "MoleculeStamp.hpp"
+#include "RigidBody.hpp"
 
 typedef struct{
   
@@ -11,16 +12,15 @@ typedef struct{
   int nAtoms;    // the number of atoms in the molecule
   int nBonds;    // ... .. ..  . .bonds .. .. . . . . 
   int nBends;    // . . . . .. . .bends . . . . .. . 
-  int nTorsions  // .. . . .. . . torsions . . .. . . 
-  int nOriented; // .. . . . .. . oreineted atoms . . . 
-  
-  
-  Atom** myAtoms;     // the array of atoms
+  int nTorsions; // .. . . .. . . torsions . . .. . . 
+  int nRigidBodies; // .. .. .. . rigid bodies ... .. 
+  int nOriented; // .. . . . .. . oriented atoms . . . 
+
+  Atom** myAtoms;      // the array of atoms
   Bond** myBonds;      // arrays of all the short range interactions
   Bend** myBends;
   Torsion** myTorsions;
-
-
+  RigidBody** myRigidBodies;
 } molInit;
 
 class Molecule{
@@ -32,36 +32,61 @@ class Molecule{ (public)
 
   void initialize( molInit &theInit );
 
-  int   getNMembers( void )  { return nMembers; }
-  int   getStartAtom( void ) { return startAtom; }
-  int   getEndAtom( void )   { return endAtom; }
-  int   getStampID( void )   { return stampID; }
+  void setMyIndex( int theIndex ){ myIndex = theIndex;}
+  void setGlobalIndex( int theIndex ) { globalIndex = theIndex; }
+
+  int getMyIndex( void ) { return myIndex; }
+  int getGlobalIndex( void ) { return globalIndex; }
+ 
+  int getNAtoms   ( void )    {return nAtoms;}
+  int getNBonds   ( void )    {return nBonds;}
+  int getNBends   ( void )    {return nBends;}
+  int getNTorsions( void )    {return nTorsions;}
+  int getNRigidBodies( void ) {return nRigidBodies;}
+  int getNOriented( void )    {return nOriented;}
+  int getNMembers ( void )    {return nMembers;}
+  int getStampID  ( void )    {return stampID;}
+
+  Atom**      getMyAtoms   ( void )    {return myAtoms;}
+  Bond**      getMyBonds   ( void )    {return myBonds;}
+  Bend**      getMyBends   ( void )    {return myBends;}
+  Torsion**   getMyTorsions( void )    {return myTorsions;}
+  RigidBody** getMyRigidBodies( void ) {return myRigidBodies;}
   
-  void   setNMembers( int info )  { nMembers = info; }
-  void   setStartAtom( int info ) { startAtom = info; }
-  void   setEndAtom( int info )   { endAtom = info; }
-  void   setStampID( int info )   { stampID = info; }
+  void setStampID( int info ) {stampID = info;} 
+
+  void calcForces( void );
+  void atoms2rigidBodies( void );
+  double getPotential( void );
   
+  void printMe( void );
 
+  void getCOM( double COM[3] );
+  void moveCOM( double delta[3] );
+  double getCOMvel( double COMvel[3] );
+  
+  double getTotalMass();
+
 private:
 
   int stampID;   // the ID in the BASS component stamp array
   int nAtoms;    // the number of atoms in the molecule
   int nBonds;    // ... .. ..  . .bonds .. .. . . . . 
   int nBends;    // . . . . .. . .bends . . . . .. . 
-  int nTorsions  // .. . . .. . . torsions . . .. . . 
-  int nOriented; // .. . . . .. . oreineted atoms . . . 
-  
+  int nTorsions; // .. . . .. . . torsions . . .. . . 
+  int nRigidBodies; // .. . . .. .rigid bodies . . .. . . 
+  int nOriented; // .. . . . .. . oriented atoms . . . 
+  int nMembers;  // .. . . . . . .atoms (legacy code) . . . 
 
+  int myIndex; // mostly just for debug (and for making pressure calcs work)
+  int globalIndex;
+
   Atom** myAtoms;     // the array of atoms
-  Bond** myBonds;      // arrays of all the short range interactions
+  Bond** myBonds;     // arrays of all the short range interactions
   Bend** myBends;
   Torsion** myTorsions;
+  RigidBody** myRigidBodies;
   
-  int startAtom;
-  int endAtom;
-
-
 };
 
 #endif