--- branches/mmeineke/mdtools/headers/Integrator.hpp 2002/07/09 18:40:59 10 +++ trunk/mdtools/headers/Integrator.hpp 2003/01/27 21:28:19 249 @@ -6,30 +6,26 @@ #include "SRI.hpp" #include "AbstractClasses.hpp" #include "SimInfo.hpp" +#include "ForceFields.hpp" class Verlet : public Integrator { public: - Verlet( SimInfo &info ); + Verlet( SimInfo &info, ForceFields* the_ff ); ~Verlet(); void integrate( void ); - void integrate_b( double time_length, double dt, - int n_bond_0, int n_bond_f, - int n_bend_0, int n_bend_f, - int n_torsion_0, int n_trosion_f, - bool do_bonds, bool do_bends, bool do_torsions, - bool do_LRI ); private: void move_a( double dt ); void move_b( double dt ); + ForceFields* myFF; + SimInfo *entry_plug; // all the info we'll ever need int c_natoms; /* the number of atoms */ Atom **c_atoms; /* array of atom pointers */ SRI **c_sr_interactions; /* array of SRI pointers */ - LRI *longRange; /* the long ranghe forces */ int c_n_SRI; /* the number of short range interactions */ int c_is_constrained; /*boolean to know whether the systems contains