--- trunk/mdtools/headers/ForceFields.hpp	2002/07/09 18:40:59	11
+++ trunk/mdtools/headers/ForceFields.hpp	2003/01/30 15:20:21	253
@@ -7,6 +7,10 @@ class bond_pair{
 #include "Atom.hpp"
 #include "SimInfo.hpp"
 
+#ifdef IS_MPI
+#include "mpiForceField.h"
+#endif
+
 class bond_pair{
 public:
   bond_pair(){}
@@ -37,35 +41,29 @@ class torsion_set{ (public)
   int d;
 };
 
-// typedef struct{
-//   int a, b;
-// } bond_pair;
 
-// typedef struct{
-//   int a, b, c;
-// } bend_set;
 
-// typedef struct{
-//   int a, b, c, d;
-// } torsion_set;
-
-
 class ForceFields{
 
 public:
   ForceFields(){ frcFile = NULL; entry_plug = NULL; }
-  ~ForceFields(){}
+  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 doForces( int calcPot ) = 0;
 
 protected:
   
   FILE *frcFile;
   SimInfo* entry_plug;
+  
+  int lineNum;
+  char readLine[500];
+  char* eof_test;
 
 };
 
@@ -73,12 +71,13 @@ class TraPPEFF : public ForceFields{ (public)
 
 public:
   TraPPEFF();
-  ~TraPPEFF();
+  virtual ~TraPPEFF();
   
   void initializeAtoms( void );
   void initializeBonds( bond_pair* the_bonds );
   void initializeBends( bend_set* the_bends );
   void initializeTorsions( torsion_set* the_torsions );
+  void doForces( int ) {}
 };
 
 
@@ -86,24 +85,57 @@ class DipoleTestFF : public ForceFields{ (public)
 
 public:
   DipoleTestFF();
-  ~DipoleTestFF();
+  virtual ~DipoleTestFF();
   
   void initializeAtoms( void );
   void initializeBonds( bond_pair* the_bonds );
   void initializeBends( bend_set* the_bends );
   void initializeTorsions( torsion_set* the_torsions );
+  void doForces( int ) {}
 };
 
 class TraPPE_ExFF : public ForceFields{
 
 public:
   TraPPE_ExFF();
-  ~TraPPE_ExFF();
+  virtual ~TraPPE_ExFF();
   
   void initializeAtoms( void );
   void initializeBonds( bond_pair* the_bonds );
   void initializeBends( bend_set* the_bends );
   void initializeTorsions( torsion_set* the_torsions );
+  void doForces( int ) {}
 };
 
+class LJ_FF : public ForceFields{
+
+public:
+  LJ_FF();
+  virtual ~LJ_FF();
+  
+  void initializeAtoms( void );
+  void initializeBonds( bond_pair* the_bonds );
+  void initializeBends( bend_set* the_bends );
+  void initializeTorsions( torsion_set* the_torsions );
+  void setLJfortran( void (*fortranSub)( double* positionArray,
+					 double* forceArray,
+					 double* potentialEnergy,
+					 short int* doPotentialCalc ) ){
+    doLJfortran = fortranSub;
+  }
+  void doForces( int );
+
+private:
+
+  void fastForward( char* stopText, char* searchOwner );
+  
+  // set our sister fortran module's function to be our own.
+  void wrapMe( void );
+  void (*doLJfortran)( double* positionArray,
+		       double* forceArray,
+		       double* potentialEnergy,
+		       short int* doPotentialCalc );
+  void initFortran( void );
+};
+
 #endif