--- trunk/OOPSE/libmdtools/ForceFields.hpp	2003/10/28 16:03:37	829
+++ trunk/OOPSE/libmdtools/ForceFields.hpp	2004/06/11 14:14:10	1261
@@ -7,9 +7,11 @@
 
 #include <stdio.h>
 #include <stdlib.h>
+#include <math.h>
 
 #include "Atom.hpp"
 #include "SimInfo.hpp"
+#include "StuntDouble.hpp"
 
 #ifdef IS_MPI
 #include "mpiForceField.h"
@@ -56,12 +58,14 @@ class ForceFields{ (public)
 class ForceFields{
 
 public:
-  ForceFields(){ frcFile = NULL; entry_plug = NULL; }
+  ForceFields(){ frcFile = NULL; entry_plug = NULL; has_variant=0;}
+  ForceFields(char * theVariant ){ frcFile = NULL; entry_plug = NULL; has_variant=1; strcpy(variant, theVariant); }
   virtual ~ForceFields(){}
   
   void setSimInfo( SimInfo* the_entry_plug ) { entry_plug = the_entry_plug; }
   
   virtual void readParams( void ) = 0;
+  
   virtual void cleanMe( void ) = 0;
   
 
@@ -73,18 +77,21 @@ 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;
@@ -92,6 +99,8 @@ class ForceFields{ (public)
   int lineNum;
   char readLine[500];
   char* eof_test;
+  char variant[100];
+  short int has_variant;
   double bigSigma;
 
 };
@@ -151,6 +160,7 @@ class EAM_FF : public ForceFields{ (public)
 
 public:
   EAM_FF();
+  EAM_FF(char* the_variant);
   virtual ~EAM_FF();
   
 
@@ -175,5 +185,29 @@ class EAM_FF : public ForceFields{ (public)
   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