--- trunk/mdtools/headers/ForceFields.hpp 2002/07/09 18:40:59 11 +++ trunk/mdtools/headers/ForceFields.hpp 2002/12/19 21:59:51 215 @@ -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(){} @@ -54,7 +58,7 @@ class ForceFields{ (public) public: ForceFields(){ frcFile = NULL; entry_plug = NULL; } - ~ForceFields(){} + virtual ~ForceFields(){} void setSimInfo( SimInfo* the_entry_plug ) { entry_plug = the_entry_plug; } virtual void initializeAtoms( void ) = 0; @@ -73,7 +77,7 @@ class TraPPEFF : public ForceFields{ (public) public: TraPPEFF(); - ~TraPPEFF(); + virtual ~TraPPEFF(); void initializeAtoms( void ); void initializeBonds( bond_pair* the_bonds ); @@ -86,7 +90,7 @@ class DipoleTestFF : public ForceFields{ (public) public: DipoleTestFF(); - ~DipoleTestFF(); + virtual ~DipoleTestFF(); void initializeAtoms( void ); void initializeBonds( bond_pair* the_bonds ); @@ -98,7 +102,7 @@ class TraPPE_ExFF : public ForceFields{ (public) public: TraPPE_ExFF(); - ~TraPPE_ExFF(); + virtual ~TraPPE_ExFF(); void initializeAtoms( void ); void initializeBonds( bond_pair* the_bonds ); @@ -106,4 +110,16 @@ 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 ); +}; + #endif