--- trunk/OOPSE/libmdtools/ForceFields.hpp	2003/03/21 17:42:12	378
+++ trunk/OOPSE/libmdtools/ForceFields.hpp	2003/03/27 17:32:03	420
@@ -60,11 +60,21 @@ class ForceFields{ (public)
   virtual ~ForceFields(){}
   
   void setSimInfo( SimInfo* the_entry_plug ) { entry_plug = the_entry_plug; }
-  virtual void initializeAtoms( void ) = 0;
-  virtual void initializeBonds( bond_pair* the_bonds ) = 0;
-  virtual void initializeBends( bend_set* the_bends ) = 0;
-  virtual void initializeTorsions( torsion_set* the_torsions ) = 0;
+  
+  virtual void readParams( void ) = 0;
+  virtual void cleanMe( void ) = 0;
+  
+
+  virtual void initializeAtoms( int nAtoms, Atom** atomArray ) = 0;
+  virtual void initializeBonds( int nBonds, Bond** bondArray,
+				bond_pair* the_bonds ) = 0;
+  virtual void initializeBends( int nBends, Bend** bendArray,
+				bend_set* the_bends ) = 0;
+  virtual void initializeTorsions( int nTorsions, Torsion** torsionArray,
+				   torsion_set* the_torsions ) = 0;
   virtual void initForceField( int ljMixRule ) = 0;
+
+  virtual void calcRcut( void );
   virtual void doForces( int calcPot, int calcStress );
 
   void setFortranForceLoop( void (*fsub) doForceLoopList ){
@@ -82,6 +92,7 @@ class ForceFields{ (public)
   int lineNum;
   char readLine[500];
   char* eof_test;
+  double bigSigma;
 
 };
 
@@ -90,12 +101,18 @@ class TraPPEFF : public ForceFields{ (public)
 public:
   TraPPEFF();
   virtual ~TraPPEFF();
+
+  void readParams(){}
+  void cleanMe( void ){}
+
+  void initializeAtoms( int nAtoms, Atom** atomArray ) {}
+  void initializeBonds( int nBonds, Bond** bondArray,
+			bond_pair* the_bonds ) {}
+  void initializeBends( int nBends, Bend** bendArray,
+			bend_set* the_bends ) {}
+  void initializeTorsions( int nTorsions, Torsion** torsionArray,
+			   torsion_set* the_torsions ) {}
   
-  void initializeAtoms( void );
-  void initForceField( int ljMixRule ) {}
-  void initializeBonds( bond_pair* the_bonds );
-  void initializeBends( bend_set* the_bends );
-  void initializeTorsions( torsion_set* the_torsions );
 };
 
 
@@ -105,11 +122,16 @@ class DipoleTestFF : public ForceFields{ (public)
   DipoleTestFF();
   virtual ~DipoleTestFF();
   
-  void initializeAtoms( void );
-  void initForceField( int ljMixRule ) {}
-  void initializeBonds( bond_pair* the_bonds );
-  void initializeBends( bend_set* the_bends );
-  void initializeTorsions( torsion_set* the_torsions );
+  void readParams(){}
+  void cleanMe( void ){}
+
+  void initializeAtoms( int nAtoms, Atom** atomArray ) {}
+  void initializeBonds( int nBonds, Bond** bondArray,
+			bond_pair* the_bonds ) {}
+  void initializeBends( int nBends, Bend** bendArray,
+			bend_set* the_bends ) {}
+  void initializeTorsions( int nTorsions, Torsion** torsionArray,
+			   torsion_set* the_torsions ) {}
 };
 
 class TraPPE_ExFF : public ForceFields{
@@ -117,13 +139,18 @@ class TraPPE_ExFF : public ForceFields{ (public)
 public:
   TraPPE_ExFF();
   virtual ~TraPPE_ExFF();
-  
-  void initializeAtoms( void );
-  void initForceField( int ljMixRule );
-  void initializeBonds( bond_pair* the_bonds );
-  void initializeBends( bend_set* the_bends );
-  void initializeTorsions( torsion_set* the_torsions );
 
+  void readParams();
+  void cleanMe( void );
+
+  void initializeAtoms( int nAtoms, Atom** atomArray );
+  void initializeBonds( int nBonds, Bond** bondArray,
+			bond_pair* the_bonds );
+  void initializeBends( int nBends, Bend** bendArray,
+			bend_set* the_bends );
+  void initializeTorsions( int nTorsions, Torsion** torsionArray,
+			   torsion_set* the_torsions );
+
 private:
   
   void fastForward( char* stopText, char* searchOwner );
@@ -135,15 +162,21 @@ class LJ_FF : public ForceFields{ (public)
   LJ_FF();
   virtual ~LJ_FF();
   
-  void initializeAtoms( void );
-  void initForceField( int ljMixRule );
-  void initializeBonds( bond_pair* the_bonds );
-  void initializeBends( bend_set* the_bends );
-  void initializeTorsions( torsion_set* the_torsions );
 
+  void readParams();
+  void cleanMe( void );
+
+  void initializeAtoms( int nAtoms, Atom** atomArray );
+  void initializeBonds( int nBonds, Bond** bondArray,
+			bond_pair* the_bonds );
+  void initializeBends( int nBends, Bend** bendArray,
+			bend_set* the_bends );
+  void initializeTorsions( int nTorsions, Torsion** torsionArray,
+			   torsion_set* the_torsions );
 private:
 
   void fastForward( char* stopText, char* searchOwner );
+
 };
 
 #endif