--- trunk/OOPSE/libmdtools/ForceFields.hpp 2003/03/27 17:32:03 420 +++ trunk/OOPSE/libmdtools/ForceFields.hpp 2003/06/19 22:02:44 559 @@ -96,49 +96,37 @@ 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 ); -class DipoleTestFF : public ForceFields{ - -public: - DipoleTestFF(); - virtual ~DipoleTestFF(); +private: - 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 fastForward( char* stopText, char* searchOwner ); }; -class TraPPE_ExFF : public ForceFields{ +class LJFF : public ForceFields{ public: - TraPPE_ExFF(); - virtual ~TraPPE_ExFF(); + LJFF(); + virtual ~LJFF(); + void readParams(); void cleanMe( void ); @@ -151,16 +139,19 @@ class TraPPE_ExFF : public ForceFields{ (private) void initializeTorsions( int nTorsions, Torsion** torsionArray, torsion_set* the_torsions ); + void initForceField( int ljMixRule ); + private: - + void fastForward( char* stopText, char* searchOwner ); + }; -class LJ_FF : public ForceFields{ +class EAM_FF : public ForceFields{ public: - LJ_FF(); - virtual ~LJ_FF(); + EAM_FF(); + virtual ~EAM_FF(); void readParams(); @@ -173,6 +164,9 @@ class LJ_FF : public ForceFields{ (private) 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 );