--- trunk/OOPSE/libmdtools/ForceFields.hpp 2003/10/28 16:03:37 829 +++ trunk/OOPSE/libmdtools/ForceFields.hpp 2004/01/22 17:34:20 976 @@ -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; @@ -175,5 +175,29 @@ class EAM_FF : public ForceFields{ (private) 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 ); +}; + #endif