--- trunk/mdtools/md_code/Symplectic.cpp 2002/10/11 15:09:09 134 +++ trunk/mdtools/md_code/Symplectic.cpp 2003/01/17 21:53:36 238 @@ -4,8 +4,9 @@ #include "Integrator.hpp" #include "Thermo.hpp" #include "ReadWrite.hpp" +#include "ForceField.hpp" +#include "simError.h" - extern "C"{ void v_constrain_a_( double &dt, int &n_atoms, double* mass, @@ -34,7 +35,6 @@ Symplectic::Symplectic( SimInfo* the_entry_plug ){ isFirst = 1; srInteractions = entry_plug->sr_interactions; - longRange = entry_plug->longRange; nSRI = entry_plug->n_SRI; // give a little love back to the SimInfo object @@ -141,12 +141,13 @@ void Symplectic::integrate( void ){ int sample_n = (int)( sampleTime / dt ); int status_n = (int)( statusTime / dt ); int vel_n = (int)( thermalTime / dt ); + + ForceFields *ff = entry_plug-> Thermo *tStats = new Thermo( entry_plug ); StatWriter* e_out = new StatWriter( entry_plug ); DumpWriter* dump_out = new DumpWriter( entry_plug ); - Atom** atoms = entry_plug->atoms; DirectionalAtom* dAtom; @@ -155,6 +156,7 @@ void Symplectic::integrate( void ){ // initialize the forces the before the first step + for(i = 0; i < nAtoms; i++){ atoms[i]->zeroForces(); }