--- trunk/mdtools/headers/ForceFields.hpp 2002/09/24 22:10:55 117 +++ trunk/mdtools/headers/ForceFields.hpp 2003/01/08 21:54:20 225 @@ -7,6 +7,10 @@ class bond_pair{ #include "Atom.hpp" #include "SimInfo.hpp" +#ifdef IS_MPI +#include "mpiForceField.h" +#endif + class bond_pair{ public: bond_pair(){} @@ -66,6 +70,10 @@ class ForceFields{ (protected) FILE *frcFile; SimInfo* entry_plug; + + int lineNum; + char readLine[500]; + char* eof_test; }; @@ -106,4 +114,21 @@ 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 ); + +private: + + void fastForward( char* stopText, char* searchOwner ); + +}; + #endif