--- trunk/OOPSE-3.0/src/UseTheForce/ForceFields.hpp 2004/09/28 20:44:02 1497 +++ trunk/OOPSE-3.0/src/UseTheForce/ForceFields.hpp 2004/10/04 15:27:35 1520 @@ -215,5 +215,36 @@ class WATER : public ForceFields{ (private) }; +class Shapes_FF : public ForceFields{ + +public: + Shapes_FF(); + Shapes_FF(char* the_variant); + virtual ~Shapes_FF(); + + + 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 ); + + void calcRcut( void ); + double getAtomTypeMass(char* atomType); +private: + + void fastForward( char* stopText, char* searchOwner ); + + double shapesRcut; +}; + + #endif