--- trunk/OOPSE/libmdtools/ForceFields.hpp	2003/04/15 20:40:04	500
+++ trunk/OOPSE/libmdtools/ForceFields.hpp	2004/05/20 20:24:07	1180
@@ -5,11 +5,13 @@
 #define STR_DEFINE(t, s) t = MK_STR(s)
 
 
-#include <cstdio>
-#include <cstdlib>
+#include <stdio.h>
+#include <stdlib.h>
+#include <math.h>
 
 #include "Atom.hpp"
 #include "SimInfo.hpp"
+#include "StuntDouble.hpp"
 
 #ifdef IS_MPI
 #include "mpiForceField.h"
@@ -73,18 +75,21 @@ class ForceFields{ (public)
   virtual void initializeTorsions( int nTorsions, Torsion** torsionArray,
 				   torsion_set* the_torsions ) = 0;
   virtual void initForceField( int ljMixRule ) = 0;
+  virtual void initRestraints();
+  virtual void dumpzAngle();
 
   virtual void calcRcut( void );
+  virtual void setRcut( double LJrcut );
   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;
@@ -94,14 +99,16 @@ class ForceFields{ (public)
   char* eof_test;
   double bigSigma;
 
+  vector<StuntDouble*> myStunts;
+
 };
 
 
-class TraPPE_ExFF : public ForceFields{
+class DUFF : public ForceFields{
 
 public:
-  TraPPE_ExFF();
-  virtual ~TraPPE_ExFF();
+  DUFF();
+  virtual ~DUFF();
 
   void readParams();
   void cleanMe( void );
@@ -121,11 +128,11 @@ class LJ_FF : public ForceFields{
   void fastForward( char* stopText, char* searchOwner );
 };
 
-class LJ_FF : public ForceFields{
+class LJFF : public ForceFields{
 
 public:
-  LJ_FF();
-  virtual ~LJ_FF();
+  LJFF();
+  virtual ~LJFF();
   
 
   void readParams();
@@ -146,6 +153,7 @@ class EAM_FF : public ForceFields{
   void fastForward( char* stopText, char* searchOwner );
 
 };
+
 class EAM_FF : public ForceFields{
 
 public:
@@ -166,10 +174,36 @@ class EAM_FF : public ForceFields{ (private)
 
   void initForceField( int ljMixRule );
 
+  void calcRcut( void );
 private:
 
   void fastForward( char* stopText, char* searchOwner );
+  
+  double eamRcut;
+};
 
+class WATER : public ForceFields{
+
+public:
+  WATER();
+  virtual ~WATER();
+
+  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 initForceField( int ljMixRule );
+
+private:
+  
+  void fastForward( char* stopText, char* searchOwner );
+  void sectionSearch( char* secHead, char* stopText, char* searchOwner );
+
 };
 
 #endif