--- trunk/mdtools/interface_implementation/SimSetup.cpp 2002/09/23 15:12:42 112 +++ trunk/mdtools/interface_implementation/SimSetup.cpp 2002/09/23 15:12:56 113 @@ -128,7 +128,7 @@ void SimSetup::createSim( void ){ // create the atom and short range interaction arrays the_atoms = new Atom*[tot_atoms]; - // the_molecules = new Molecule[tot_nmol]; + the_molecules = new Molecule[tot_nmol]; if( tot_SRI ){ @@ -142,6 +142,7 @@ void SimSetup::createSim( void ){ simnfo->sr_interactions = the_sris; simnfo->n_exclude = tot_SRI; simnfo->excludes = the_excludes; + // initialize the arrays @@ -488,7 +489,14 @@ void SimSetup::makeMolecules( void ){ void SimSetup::makeMolecules( void ){ - //empy for now + int i,j,k; + + for( i=0; i