--- trunk/OOPSE/libmdtools/SimSetup.cpp 2003/03/28 19:33:37 435 +++ trunk/OOPSE/libmdtools/SimSetup.cpp 2003/04/09 04:06:43 483 @@ -66,6 +66,7 @@ void SimSetup::createSim( void ){ MakeStamps *the_stamps; Globals* the_globals; + ExtendedSystem* the_extendedsystem; int i, j; // get the stamps and globals; @@ -80,16 +81,85 @@ void SimSetup::createSim( void ){ // get the ones we know are there, yet still may need some work. n_components = the_globals->getNComponents(); strcpy( force_field, the_globals->getForceField() ); + + // get the ensemble and set up an extended system if we need it: strcpy( ensemble, the_globals->getEnsemble() ); + if( !strcasecmp( ensemble, "NPT" ) ) { + the_extendedsystem = new ExtendedSystem( simnfo ); + the_extendedsystem->setTargetTemp(the_globals->getTargetTemp()); + if (the_globals->haveTargetPressure()) + the_extendedsystem->setTargetPressure(the_globals->getTargetPressure()); + else { + sprintf( painCave.errMsg, + "SimSetup error: If you use the constant pressure\n" + " ensemble, you must set targetPressure.\n" + " This was found in the BASS file.\n"); + painCave.isFatal = 1; + simError(); + } + + if (the_globals->haveTauThermostat()) + the_extendedsystem->setTauThermostat(the_globals->getTauThermostat()); + else if (the_globals->haveQmass()) + the_extendedsystem->setQmass(the_globals->getQmass()); + else { + sprintf( painCave.errMsg, + "SimSetup error: If you use one of the constant temperature\n" + " ensembles, you must set either tauThermostat or qMass.\n" + " Neither of these was found in the BASS file.\n"); + painCave.isFatal = 1; + simError(); + } + + if (the_globals->haveTauBarostat()) + the_extendedsystem->setTauBarostat(the_globals->getTauBarostat()); + else { + sprintf( painCave.errMsg, + "SimSetup error: If you use the constant pressure\n" + " ensemble, you must set tauBarostat.\n" + " This was found in the BASS file.\n"); + painCave.isFatal = 1; + simError(); + } + + } else if ( !strcasecmp( ensemble, "NVT") ) { + the_extendedsystem = new ExtendedSystem( simnfo ); + the_extendedsystem->setTargetTemp(the_globals->getTargetTemp()); + + if (the_globals->haveTauThermostat()) + the_extendedsystem->setTauThermostat(the_globals->getTauThermostat()); + else if (the_globals->haveQmass()) + the_extendedsystem->setQmass(the_globals->getQmass()); + else { + sprintf( painCave.errMsg, + "SimSetup error: If you use one of the constant temperature\n" + " ensembles, you must set either tauThermostat or qMass.\n" + " Neither of these was found in the BASS file.\n"); + painCave.isFatal = 1; + simError(); + } + + } else if ( !strcasecmp( ensemble, "NVE") ) { + } else { + sprintf( painCave.errMsg, + "SimSetup Warning. Unrecognized Ensemble -> %s, " + "reverting to NVE for this simulation.\n", + ensemble ); + painCave.isFatal = 0; + simError(); + strcpy( ensemble, "NVE" ); + } strcpy( simnfo->ensemble, ensemble ); strcpy( simnfo->mixingRule, the_globals->getMixingRule() ); simnfo->usePBC = the_globals->getPBC(); - - - if( !strcmp( force_field, "TraPPE_Ex" ) ) the_ff = new TraPPE_ExFF(); - else if( !strcmp( force_field, "LJ" ) ) the_ff = new LJ_FF(); + int usesDipoles = 0; + if( !strcmp( force_field, "TraPPE_Ex" ) ){ + the_ff = new TraPPE_ExFF(); + usesDipoles = 1; + } + else if( !strcasecmp( force_field, "LJ" ) ) the_ff = new LJ_FF(); else{ sprintf( painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n", @@ -314,6 +384,7 @@ void SimSetup::createSim( void ){ if(mol2proc[i] == worldRank ){ the_molecules[molIndex].setStampID( molCompType[i] ); + the_molecules[molIndex].setMyIndex( molIndex ); molIndex++; } } @@ -324,6 +395,7 @@ void SimSetup::createSim( void ){ for(i=0; in_SRI ){ - std::cerr << "n_SRI = " << simnfo->n_SRI << "\n"; - Exclude::createArray(simnfo->n_SRI); the_excludes = new Exclude*[simnfo->n_SRI]; for( int ex=0; exn_SRI; ex++) the_excludes[ex] = new Exclude(ex); simnfo->globalExcludes = new int; - simnfo->n_exclude = tot_SRI; + simnfo->n_exclude = simnfo->n_SRI; } else{ @@ -415,9 +485,13 @@ void SimSetup::createSim( void ){ makeMolecules(); simnfo->identArray = new int[simnfo->n_atoms]; + simnfo->molMembershipArray = new int[simnfo->n_atoms]; for(i=0; in_atoms; i++){ simnfo->identArray[i] = the_atoms[i]->getIdent(); } + for(i=0; i< simnfo->n_mol; i++) { + the_molecules[i].atomicRollCall(simnfo->molMembershipArray); + } if (the_globals->getUseRF() ) { simnfo->useReactionField = 1; @@ -460,11 +534,11 @@ void SimSetup::createSim( void ){ } simnfo->dielectric = the_globals->getDielectric(); } else { - if (simnfo->n_dipoles) { + if (usesDipoles) { if( !the_globals->haveECR() ){ sprintf( painCave.errMsg, - "SimSetup Warning: using default value of 1/2 the smallest" + "SimSetup Warning: using default value of 1/2 the smallest " "box length for the electrostaticCutoffRadius.\n" "I hope you have a very fast processor!\n"); painCave.isFatal = 0; @@ -480,7 +554,7 @@ void SimSetup::createSim( void ){ if( !the_globals->haveEST() ){ sprintf( painCave.errMsg, - "SimSetup Warning: using default value of 5% of the" + "SimSetup Warning: using default value of 5%% of the " "electrostaticCutoffRadius for the " "electrostaticSkinThickness\n" ); @@ -655,9 +729,17 @@ void SimSetup::createSim( void ){ // new AllLong( simnfo ); - if( !strcmp( force_field, "TraPPE_Ex" ) ) new Symplectic( simnfo, the_ff ); - if( !strcmp( force_field, "LJ" ) ) new Verlet( *simnfo, the_ff ); + if( !strcmp( force_field, "TraPPE_Ex" ) ){ + new Symplectic(simnfo, the_ff, the_extendedsystem); + } + else if( !strcmp( force_field, "LJ" ) ){ + new Verlet( *simnfo, the_ff, the_extendedsystem ); + } + else { + std::cerr << "I'm a bug.\n"; + fprintf( stderr, "Ima bug. stderr %s\n", force_field); + } #ifdef IS_MPI mpiSim->mpiRefresh(); #endif @@ -932,6 +1014,8 @@ void SimSetup::makeMolecules( void ){ the_molecules[i].initialize( info ); + + atomOffset += info.nAtoms; delete[] theBonds; delete[] theBends;