--- trunk/mdtools/interface_implementation/SimSetup.cpp 2002/10/16 21:07:16 139 +++ trunk/mdtools/interface_implementation/SimSetup.cpp 2002/10/18 15:34:21 145 @@ -6,6 +6,7 @@ #include "parse_me.h" #include "LRI.hpp" #include "Integrator.hpp" + #ifdef IS_MPI #include "mpiBASS.h" #include "bassDiag.hpp" @@ -155,6 +156,7 @@ void SimSetup::createSim( void ){ // create the atom and short range interaction arrays the_atoms = new Atom*[tot_atoms]; + Atom::createArrays(tot_atoms); the_molecules = new Molecule[tot_nmol]; @@ -391,7 +393,7 @@ void SimSetup::makeAtoms( void ){ current_atom = comp_stamps[i]->getAtom( k ); if( current_atom->haveOrientation() ){ - dAtom = new DirectionalAtom; + dAtom = new DirectionalAtom(index); simnfo->n_oriented++; the_atoms[index] = dAtom; @@ -411,7 +413,7 @@ void SimSetup::makeAtoms( void ){ dAtom->setSUz( uz ); } else{ - the_atoms[index] = new GeneralAtom; + the_atoms[index] = new GeneralAtom(index); } the_atoms[index]->setType( current_atom->getType() ); the_atoms[index]->setIndex( index );