--- trunk/mdtools/headers/ForceFields.hpp	2002/11/14 22:00:44	176
+++ trunk/mdtools/headers/ForceFields.hpp	2003/01/27 19:28:21	248
@@ -1,4 +1,4 @@
-#ifndef __FORCEFIELDS_H__
+\#ifndef __FORCEFIELDS_H__
 #define __FORCEFIELDS_H__
 
 #include <cstdio>
@@ -41,19 +41,8 @@ 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:
@@ -65,11 +54,16 @@ class ForceFields{ (public)
   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( void ) = 0;
 
 protected:
   
   FILE *frcFile;
   SimInfo* entry_plug;
+  
+  int lineNum;
+  char readLine[500];
+  char* eof_test;
 
 };
 
@@ -83,6 +77,7 @@ class TraPPEFF : public ForceFields{ (public)
   void initializeBonds( bond_pair* the_bonds );
   void initializeBends( bend_set* the_bends );
   void initializeTorsions( torsion_set* the_torsions );
+  void doForces( void ) {}
 };
 
 
@@ -96,6 +91,7 @@ class DipoleTestFF : public ForceFields{ (public)
   void initializeBonds( bond_pair* the_bonds );
   void initializeBends( bend_set* the_bends );
   void initializeTorsions( torsion_set* the_torsions );
+  void doForces( void ) {}
 };
 
 class TraPPE_ExFF : public ForceFields{
@@ -108,6 +104,38 @@ class TraPPE_ExFF : public ForceFields{ (public)
   void initializeBonds( bond_pair* the_bonds );
   void initializeBends( bend_set* the_bends );
   void initializeTorsions( torsion_set* the_torsions );
+  void doForces( void ) {}
 };
 
+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( void );
+
+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