--- trunk/OOPSE/libmdtools/ForceFields.hpp 2004/01/22 17:34:20 976 +++ trunk/OOPSE/libmdtools/ForceFields.hpp 2004/04/12 20:32:20 1097 @@ -75,6 +75,7 @@ class ForceFields{ (public) virtual void initForceField( int ljMixRule ) = 0; virtual void calcRcut( void ); + virtual void setRcut( double LJrcut ); virtual void doForces( int calcPot, int calcStress ); void setFortranForceLoop( doForceLoop_TD fsub ){ @@ -183,7 +184,6 @@ class WATER : public ForceFields{ (public) void readParams(); void cleanMe( void ); - void initializeAtoms( int nAtoms, Atom** atomArray ); void initializeBonds( int nBonds, Bond** bondArray, bond_pair* the_bonds ); @@ -191,12 +191,13 @@ class WATER : public ForceFields{ (public) 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