--- trunk/OOPSE/libmdtools/ForceFields.hpp	2003/03/27 17:32:03	420
+++ trunk/OOPSE/libmdtools/ForceFields.hpp	2004/01/30 15:01:09	999
@@ -5,8 +5,8 @@
 #define STR_DEFINE(t, s) t = MK_STR(s)
 
 
-#include <cstdio>
-#include <cstdlib>
+#include <stdio.h>
+#include <stdlib.h>
 
 #include "Atom.hpp"
 #include "SimInfo.hpp"
@@ -77,14 +77,14 @@ class ForceFields{ (public)
   virtual void calcRcut( void );
   virtual void doForces( int calcPot, int calcStress );
 
-  void setFortranForceLoop( void (*fsub) doForceLoopList ){
+  void setFortranForceLoop( doForceLoop_TD fsub ){
     fortranForceLoop = fsub;
   }
 
 protected:
   
   void initFortran( int ljMixPolicy, int useReactionField );
-  void (*fortranForceLoop) doForceLoopList;
+  doForceLoop_TD fortranForceLoop;
 
   FILE *frcFile;
   SimInfo* entry_plug;
@@ -96,49 +96,63 @@ class TraPPEFF : public ForceFields{
 
 };
 
-class TraPPEFF : public ForceFields{
 
+class DUFF : public ForceFields{
+
 public:
-  TraPPEFF();
-  virtual ~TraPPEFF();
+  DUFF();
+  virtual ~DUFF();
 
-  void readParams(){}
-  void cleanMe( void ){}
+  void readParams();
+  void cleanMe( void );
 
-  void initializeAtoms( int nAtoms, Atom** atomArray ) {}
+  void initializeAtoms( int nAtoms, Atom** atomArray );
   void initializeBonds( int nBonds, Bond** bondArray,
-			bond_pair* the_bonds ) {}
+			bond_pair* the_bonds );
   void initializeBends( int nBends, Bend** bendArray,
-			bend_set* the_bends ) {}
+			bend_set* the_bends );
   void initializeTorsions( int nTorsions, Torsion** torsionArray,
-			   torsion_set* the_torsions ) {}
+			   torsion_set* the_torsions );
+
+  void initForceField( int ljMixRule );
+
+private:
   
+  void fastForward( char* stopText, char* searchOwner );
 };
 
+class LJFF : public ForceFields{
 
-class DipoleTestFF : public ForceFields{
-
 public:
-  DipoleTestFF();
-  virtual ~DipoleTestFF();
+  LJFF();
+  virtual ~LJFF();
   
-  void readParams(){}
-  void cleanMe( void ){}
 
-  void initializeAtoms( int nAtoms, Atom** atomArray ) {}
+  void readParams();
+  void cleanMe( void );
+
+  void initializeAtoms( int nAtoms, Atom** atomArray );
   void initializeBonds( int nBonds, Bond** bondArray,
-			bond_pair* the_bonds ) {}
+			bond_pair* the_bonds );
   void initializeBends( int nBends, Bend** bendArray,
-			bend_set* the_bends ) {}
+			bend_set* the_bends );
   void initializeTorsions( int nTorsions, Torsion** torsionArray,
-			   torsion_set* the_torsions ) {}
+			   torsion_set* the_torsions );
+
+  void initForceField( int ljMixRule );
+
+private:
+
+  void fastForward( char* stopText, char* searchOwner );
+
 };
 
-class TraPPE_ExFF : public ForceFields{
+class EAM_FF : public ForceFields{
 
 public:
-  TraPPE_ExFF();
-  virtual ~TraPPE_ExFF();
+  EAM_FF();
+  virtual ~EAM_FF();
+  
 
   void readParams();
   void cleanMe( void );
@@ -151,21 +165,24 @@ class TraPPE_ExFF : public ForceFields{ (private)
   void initializeTorsions( int nTorsions, Torsion** torsionArray,
 			   torsion_set* the_torsions );
 
+  void initForceField( int ljMixRule );
+
+  void calcRcut( void );
 private:
-  
+
   void fastForward( char* stopText, char* searchOwner );
+  
+  double eamRcut;
 };
 
-class LJ_FF : public ForceFields{
+class WATER : public ForceFields{
 
 public:
-  LJ_FF();
-  virtual ~LJ_FF();
-  
+  WATER();
+  virtual ~WATER();
 
   void readParams();
   void cleanMe( void );
-
   void initializeAtoms( int nAtoms, Atom** atomArray );
   void initializeBonds( int nBonds, Bond** bondArray,
 			bond_pair* the_bonds );
@@ -173,9 +190,12 @@ class LJ_FF : public ForceFields{ (private)
 			bend_set* the_bends );
   void initializeTorsions( int nTorsions, Torsion** torsionArray,
 			   torsion_set* the_torsions );
-private:
+  void initForceField( int ljMixRule );
 
+private:
+  
   void fastForward( char* stopText, char* searchOwner );
+  void sectionSearch( char* secHead, char* stopText, char* searchOwner );
 
 };