--- trunk/mdtools/headers/ForceFields.hpp 2002/10/21 22:02:53 151 +++ trunk/mdtools/headers/ForceFields.hpp 2003/01/10 21:55:45 233 @@ -67,20 +67,13 @@ class ForceFields{ (protected) virtual void initializeTorsions( torsion_set* the_torsions ) = 0; protected: - - void ffError( char* errMsg ){ - -#ifdef IS_MPI - ffInterfaceExit( errMsg ); -#else - fprintf( stderr, "%s\n", errMsg ); - exit(0); -#endif - } - FILE *frcFile; SimInfo* entry_plug; + + int lineNum; + char readLine[500]; + char* eof_test; }; @@ -121,4 +114,35 @@ class TraPPE_ExFF : public ForceFields{ (public) void initializeTorsions( torsion_set* the_torsions ); }; +class LJ_FF : public ForceFields{ + +public: + LJ_FF(); + virtual ~LJ_FF(); + + void initializeAtoms( void ); + void initializeBonds( bond_pair* the_bonds ); + void initializeBends( bend_set* the_bends ); + void initializeTorsions( torsion_set* the_torsions ); + void setLJfortran( void (*fortranSub)( double* positionArray, + double* forceArray, + double* potentialEnergy, + short int* doPotentialCalc ) ){ + doLJfortran = fortranSub; + } + + +private: + + void fastForward( char* stopText, char* searchOwner ); + + // set our sister fortran module's function to be our own. + void wrapMe( void ); + void (*doLJfortran)( double* positionArray, + double* forceArray, + double* potentialEnergy, + short int* doPotentialCalc ); + +}; + #endif