--- trunk/mdtools/interface_implementation/SimSetup.cpp 2003/01/27 18:28:11 247 +++ trunk/mdtools/interface_implementation/SimSetup.cpp 2003/01/27 19:28:21 248 @@ -313,27 +313,8 @@ void SimSetup::createSim( void ){ simnfo->sr_interactions = the_sris; simnfo->n_exclude = tot_SRI; simnfo->excludes = the_excludes; - - - // initialize the arrays - - the_ff->setSimInfo( simnfo ); - - makeAtoms(); - - if( tot_bonds ){ - makeBonds(); - } - - if( tot_bends ){ - makeBends(); - } - if( tot_torsions ){ - makeTorsions(); - } - // get some of the tricky things that may still be in the globals if( simnfo->n_dipoles ){ @@ -406,7 +387,29 @@ void SimSetup::createSim( void ){ #endif // is_mpi + // initialize the arrays + the_ff->setSimInfo( simnfo ); + + makeAtoms(); + + if( tot_bonds ){ + makeBonds(); + } + + if( tot_bends ){ + makeBends(); + } + + if( tot_torsions ){ + makeTorsions(); + } + + + + + + if( the_globals->haveInitialConfig() ){ InitializeFromFile* fileInit; @@ -560,13 +563,15 @@ void SimSetup::createSim( void ){ if( the_globals->haveTempSet() ) simnfo->setTemp = the_globals->getTempSet(); - // make the longe range forces and the integrator +// // make the longe range forces and the integrator - new AllLong( simnfo ); +// new AllLong( simnfo ); if( !strcmp( force_field, "TraPPE" ) ) new Verlet( *simnfo ); if( !strcmp( force_field, "DipoleTest" ) ) new Symplectic( simnfo ); if( !strcmp( force_field, "TraPPE_Ex" ) ) new Symplectic( simnfo ); + if( !strcmp( force_field, "LJ" ) ) new Verlet( *simnfo, the_ff ); + } void SimSetup::makeAtoms( void ){