--- trunk/OOPSE/libmdtools/SimSetup.cpp 2003/03/26 22:02:36 414 +++ trunk/OOPSE/libmdtools/SimSetup.cpp 2003/08/28 21:09:47 736 @@ -1,8 +1,12 @@ +#include #include #include #include +#include +#include #include "SimSetup.hpp" +#include "ReadWrite.hpp" #include "parse_me.h" #include "Integrator.hpp" #include "simError.h" @@ -12,12 +16,31 @@ SimSetup::SimSetup(){ #include "mpiSimulation.hpp" #endif +// some defines for ensemble and Forcefield cases + +#define NVE_ENS 0 +#define NVT_ENS 1 +#define NPTi_ENS 2 +#define NPTf_ENS 3 +#define NPTim_ENS 4 +#define NPTfm_ENS 5 + +#define FF_DUFF 0 +#define FF_LJ 1 +#define FF_EAM 2 + +using namespace std; + SimSetup::SimSetup(){ + isInfoArray = 0; + nInfo = 1; + stamps = new MakeStamps(); globals = new Globals(); - + + #ifdef IS_MPI - strcpy( checkPointMsg, "SimSetup creation successful" ); + strcpy(checkPointMsg, "SimSetup creation successful"); MPIcheckPoint(); #endif // IS_MPI } @@ -27,1428 +50,1633 @@ void SimSetup::parseFile( char* fileName ){ delete globals; } -void SimSetup::parseFile( char* fileName ){ +void SimSetup::setSimInfo(SimInfo* the_info, int theNinfo){ + info = the_info; + nInfo = theNinfo; + isInfoArray = 1; +} + +void SimSetup::parseFile(char* fileName){ #ifdef IS_MPI - if( worldRank == 0 ){ + if (worldRank == 0){ #endif // is_mpi - + inFileName = fileName; - set_interface_stamps( stamps, globals ); - + set_interface_stamps(stamps, globals); + #ifdef IS_MPI mpiEventInit(); #endif - yacc_BASS( fileName ); + yacc_BASS(fileName); #ifdef IS_MPI throwMPIEvent(NULL); } - else receiveParse(); + else{ + receiveParse(); + } #endif } #ifdef IS_MPI void SimSetup::receiveParse(void){ - - set_interface_stamps( stamps, globals ); - mpiEventInit(); - MPIcheckPoint(); - mpiEventLoop(); - + set_interface_stamps(stamps, globals); + mpiEventInit(); + MPIcheckPoint(); + mpiEventLoop(); } #endif // is_mpi -void SimSetup::createSim( void ){ +void SimSetup::createSim(void){ + int i, j, k, globalAtomIndex; - MakeStamps *the_stamps; - Globals* the_globals; - int i, j; + // gather all of the information from the Bass file - // get the stamps and globals; - the_stamps = stamps; - the_globals = globals; + gatherInfo(); - // set the easy ones first - simnfo->target_temp = the_globals->getTargetTemp(); - simnfo->dt = the_globals->getDt(); - simnfo->run_time = the_globals->getRunTime(); + // creation of complex system objects - // get the ones we know are there, yet still may need some work. - n_components = the_globals->getNComponents(); - strcpy( force_field, the_globals->getForceField() ); - strcpy( ensemble, the_globals->getEnsemble() ); - strcpy( simnfo->ensemble, ensemble ); + sysObjectsCreation(); - strcpy( simnfo->mixingRule, the_globals->getMixingRule() ); - simnfo->usePBC = the_globals->getPBC(); - + // check on the post processing info + finalInfoCheck(); - if( !strcmp( force_field, "TraPPE" ) ) the_ff = new TraPPEFF(); - else if( !strcmp( force_field, "DipoleTest" ) ) the_ff = new DipoleTestFF(); - else if( !strcmp( force_field, "TraPPE_Ex" ) ) the_ff = new TraPPE_ExFF(); - else if( !strcmp( force_field, "LJ" ) ) the_ff = new LJ_FF(); - else{ - sprintf( painCave.errMsg, - "SimSetup Error. Unrecognized force field -> %s\n", - force_field ); - painCave.isFatal = 1; - simError(); - } + // initialize the system coordinates -#ifdef IS_MPI - strcpy( checkPointMsg, "ForceField creation successful" ); - MPIcheckPoint(); -#endif // is_mpi + if (!isInfoArray){ + initSystemCoords(); + } - + // make the output filenames - // get the components and calculate the tot_nMol and indvidual n_mol - the_components = the_globals->getComponents(); - components_nmol = new int[n_components]; - comp_stamps = new MoleculeStamp*[n_components]; + makeOutNames(); - if( !the_globals->haveNMol() ){ - // we don't have the total number of molecules, so we assume it is - // given in each component + // make the integrator - tot_nmol = 0; - for( i=0; ihaveNMol() ){ - // we have a problem - sprintf( painCave.errMsg, - "SimSetup Error. No global NMol or component NMol" - " given. Cannot calculate the number of atoms.\n" ); - painCave.isFatal = 1; - simError(); - } +#ifdef IS_MPI + mpiSim->mpiRefresh(); +#endif - tot_nmol += the_components[i]->getNMol(); - components_nmol[i] = the_components[i]->getNMol(); - } - } - else{ - sprintf( painCave.errMsg, - "SimSetup error.\n" - "\tSorry, the ability to specify total" - " nMols and then give molfractions in the components\n" - "\tis not currently supported." - " Please give nMol in the components.\n" ); - painCave.isFatal = 1; - simError(); - - - // tot_nmol = the_globals->getNMol(); - - // //we have the total number of molecules, now we check for molfractions - // for( i=0; ihaveMolFraction() ){ - - // if( !the_components[i]->haveNMol() ){ - // //we have a problem - // std::cerr << "SimSetup error. Neither molFraction nor " - // << " nMol was given in component - - } + // initialize the Fortran -#ifdef IS_MPI - strcpy( checkPointMsg, "Have the number of components" ); - MPIcheckPoint(); -#endif // is_mpi + initFortran(); +} - // make an array of molecule stamps that match the components used. - // also extract the used stamps out into a separate linked list - simnfo->nComponents = n_components; - simnfo->componentsNmol = components_nmol; - simnfo->compStamps = comp_stamps; - simnfo->headStamp = new LinkedMolStamp(); - - char* id; - LinkedMolStamp* headStamp = simnfo->headStamp; - LinkedMolStamp* currentStamp = NULL; - for( i=0; igetType(); - comp_stamps[i] = NULL; - - // check to make sure the component isn't already in the list + bond_pair* theBonds; + bend_set* theBends; + torsion_set* theTorsions; - comp_stamps[i] = headStamp->match( id ); - if( comp_stamps[i] == NULL ){ - - // extract the component from the list; - - currentStamp = the_stamps->extractMolStamp( id ); - if( currentStamp == NULL ){ - sprintf( painCave.errMsg, - "SimSetup error: Component \"%s\" was not found in the " - "list of declared molecules\n", - id ); - painCave.isFatal = 1; - simError(); - } - - headStamp->add( currentStamp ); - comp_stamps[i] = headStamp->match( id ); - } - } -#ifdef IS_MPI - strcpy( checkPointMsg, "Component stamps successfully extracted\n" ); - MPIcheckPoint(); -#endif // is_mpi - + //init the forceField paramters + the_ff->readParams(); - // caclulate the number of atoms, bonds, bends and torsions + // init the atoms - tot_atoms = 0; - tot_bonds = 0; - tot_bends = 0; - tot_torsions = 0; - for( i=0; igetNAtoms(); - tot_bonds += components_nmol[i] * comp_stamps[i]->getNBonds(); - tot_bends += components_nmol[i] * comp_stamps[i]->getNBends(); - tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions(); - } + double ux, uy, uz, u, uSqr; - tot_SRI = tot_bonds + tot_bends + tot_torsions; + for (k = 0; k < nInfo; k++){ + the_ff->setSimInfo(&(info[k])); - simnfo->n_atoms = tot_atoms; - simnfo->n_bonds = tot_bonds; - simnfo->n_bends = tot_bends; - simnfo->n_torsions = tot_torsions; - simnfo->n_SRI = tot_SRI; - simnfo->n_mol = tot_nmol; + atomOffset = 0; + excludeOffset = 0; + for (i = 0; i < info[k].n_mol; i++){ + stampID = info[k].molecules[i].getStampID(); - -#ifdef IS_MPI + molInfo.nAtoms = comp_stamps[stampID]->getNAtoms(); + molInfo.nBonds = comp_stamps[stampID]->getNBonds(); + molInfo.nBends = comp_stamps[stampID]->getNBends(); + molInfo.nTorsions = comp_stamps[stampID]->getNTorsions(); + molInfo.nExcludes = molInfo.nBonds + molInfo.nBends + molInfo.nTorsions; - // divide the molecules among processors here. - - mpiSim = new mpiSimulation( simnfo ); - - + molInfo.myAtoms = &(info[k].atoms[atomOffset]); + molInfo.myExcludes = &(info[k].excludes[excludeOffset]); + molInfo.myBonds = new Bond * [molInfo.nBonds]; + molInfo.myBends = new Bend * [molInfo.nBends]; + molInfo.myTorsions = new Torsion * [molInfo.nTorsions]; - globalIndex = mpiSim->divideLabor(); + theBonds = new bond_pair[molInfo.nBonds]; + theBends = new bend_set[molInfo.nBends]; + theTorsions = new torsion_set[molInfo.nTorsions]; + // make the Atoms + for (j = 0; j < molInfo.nAtoms; j++){ + currentAtom = comp_stamps[stampID]->getAtom(j); + if (currentAtom->haveOrientation()){ + dAtom = new DirectionalAtom((j + atomOffset), + info[k].getConfiguration()); + info[k].n_oriented++; + molInfo.myAtoms[j] = dAtom; - // set up the local variables - - int localMol, allMol; - int local_atoms, local_bonds, local_bends, local_torsions, local_SRI; - - allMol = 0; - localMol = 0; - local_atoms = 0; - local_bonds = 0; - local_bends = 0; - local_torsions = 0; - for( i=0; igetOrntX(); + uy = currentAtom->getOrntY(); + uz = currentAtom->getOrntZ(); - for( j=0; jgetMyMolStart() <= allMol && - allMol <= mpiSim->getMyMolEnd() ){ - - local_atoms += comp_stamps[i]->getNAtoms(); - local_bonds += comp_stamps[i]->getNBonds(); - local_bends += comp_stamps[i]->getNBends(); - local_torsions += comp_stamps[i]->getNTorsions(); - localMol++; - } - allMol++; - } - } - local_SRI = local_bonds + local_bends + local_torsions; - + uSqr = (ux * ux) + (uy * uy) + (uz * uz); - simnfo->n_atoms = mpiSim->getMyNlocal(); - - if( local_atoms != simnfo->n_atoms ){ - sprintf( painCave.errMsg, - "SimSetup error: mpiSim's localAtom (%d) and SimSetup's" - " localAtom (%d) are note equal.\n", - simnfo->n_atoms, - local_atoms ); - painCave.isFatal = 1; - simError(); - } + u = sqrt(uSqr); + ux = ux / u; + uy = uy / u; + uz = uz / u; - simnfo->n_bonds = local_bonds; - simnfo->n_bends = local_bends; - simnfo->n_torsions = local_torsions; - simnfo->n_SRI = local_SRI; - simnfo->n_mol = localMol; + dAtom->setSUx(ux); + dAtom->setSUy(uy); + dAtom->setSUz(uz); + } + else{ + molInfo.myAtoms[j] = new GeneralAtom((j + atomOffset), + info[k].getConfiguration()); + } + molInfo.myAtoms[j]->setType(currentAtom->getType()); - strcpy( checkPointMsg, "Passed nlocal consistency check." ); - MPIcheckPoint(); - - +#ifdef IS_MPI + + molInfo.myAtoms[j]->setGlobalIndex(globalIndex[j + atomOffset]); + #endif // is_mpi - + } - // create the atom and short range interaction arrays + // make the bonds + for (j = 0; j < molInfo.nBonds; j++){ + currentBond = comp_stamps[stampID]->getBond(j); + theBonds[j].a = currentBond->getA() + atomOffset; + theBonds[j].b = currentBond->getB() + atomOffset; - Atom::createArrays(simnfo->n_atoms); - the_atoms = new Atom*[simnfo->n_atoms]; - the_molecules = new Molecule[simnfo->n_mol]; + exI = theBonds[j].a; + exJ = theBonds[j].b; + // exclude_I must always be the smaller of the pair + if (exI > exJ){ + tempEx = exI; + exI = exJ; + exJ = tempEx; + } +#ifdef IS_MPI + tempEx = exI; + exI = info[k].atoms[tempEx]->getGlobalIndex() + 1; + tempEx = exJ; + exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1; - if( simnfo->n_SRI ){ - Exclude::createArray(simnfo->n_SRI); - the_excludes = new Exclude*[simnfo->n_SRI]; - simnfo->globalExcludes = new int; - simnfo->n_exclude = tot_SRI; - } - else{ - - Exclude::createArray( 1 ); - the_excludes = new Exclude*; - the_excludes[0] = new Exclude(0); - the_excludes[0]->setPair( 0,0 ); - simnfo->globalExcludes = new int; - simnfo->globalExcludes[0] = 0; - simnfo->n_exclude = 0; - } + info[k].excludes[j + excludeOffset]->setPair(exI, exJ); +#else // isn't MPI - // set the arrays into the SimInfo object + info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1)); +#endif //is_mpi + } + excludeOffset += molInfo.nBonds; - simnfo->atoms = the_atoms; - simnfo->sr_interactions = the_sris; - simnfo->nGlobalExcludes = 0; - simnfo->excludes = the_excludes; + //make the bends + for (j = 0; j < molInfo.nBends; j++){ + currentBend = comp_stamps[stampID]->getBend(j); + theBends[j].a = currentBend->getA() + atomOffset; + theBends[j].b = currentBend->getB() + atomOffset; + theBends[j].c = currentBend->getC() + atomOffset; + if (currentBend->haveExtras()){ + extras = currentBend->getExtras(); + current_extra = extras; - // get some of the tricky things that may still be in the globals + while (current_extra != NULL){ + if (!strcmp(current_extra->getlhs(), "ghostVectorSource")){ + switch (current_extra->getType()){ + case 0: + theBends[j].ghost = current_extra->getInt() + atomOffset; + theBends[j].isGhost = 1; + break; - - if( the_globals->haveBox() ){ - simnfo->box_x = the_globals->getBox(); - simnfo->box_y = the_globals->getBox(); - simnfo->box_z = the_globals->getBox(); - } - else if( the_globals->haveDensity() ){ + case 1: + theBends[j].ghost = (int) current_extra->getDouble() + + atomOffset; + theBends[j].isGhost = 1; + break; - double vol; - vol = (double)tot_nmol / the_globals->getDensity(); - simnfo->box_x = pow( vol, ( 1.0 / 3.0 ) ); - simnfo->box_y = simnfo->box_x; - simnfo->box_z = simnfo->box_x; - } - else{ - if( !the_globals->haveBoxX() ){ - sprintf( painCave.errMsg, - "SimSetup error, no periodic BoxX size given.\n" ); - painCave.isFatal = 1; - simError(); - } - simnfo->box_x = the_globals->getBoxX(); + default: + sprintf(painCave.errMsg, + "SimSetup Error: ghostVectorSource was neither a " + "double nor an int.\n" + "-->Bend[%d] in %s\n", + j, comp_stamps[stampID]->getID()); + painCave.isFatal = 1; + simError(); + } + } + else{ + sprintf(painCave.errMsg, + "SimSetup Error: unhandled bend assignment:\n" + " -->%s in Bend[%d] in %s\n", + current_extra->getlhs(), j, comp_stamps[stampID]->getID()); + painCave.isFatal = 1; + simError(); + } - if( !the_globals->haveBoxY() ){ - sprintf( painCave.errMsg, - "SimSetup error, no periodic BoxY size given.\n" ); - painCave.isFatal = 1; - simError(); - } - simnfo->box_y = the_globals->getBoxY(); + current_extra = current_extra->getNext(); + } + } - if( !the_globals->haveBoxZ() ){ - sprintf( painCave.errMsg, - "SimSetup error, no periodic BoxZ size given.\n" ); - painCave.isFatal = 1; - simError(); - } - simnfo->box_z = the_globals->getBoxZ(); - } + if (!theBends[j].isGhost){ + exI = theBends[j].a; + exJ = theBends[j].c; + } + else{ + exI = theBends[j].a; + exJ = theBends[j].b; + } + // exclude_I must always be the smaller of the pair + if (exI > exJ){ + tempEx = exI; + exI = exJ; + exJ = tempEx; + } #ifdef IS_MPI - strcpy( checkPointMsg, "Box size set up" ); - MPIcheckPoint(); -#endif // is_mpi + tempEx = exI; + exI = info[k].atoms[tempEx]->getGlobalIndex() + 1; + tempEx = exJ; + exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1; + info[k].excludes[j + excludeOffset]->setPair(exI, exJ); +#else // isn't MPI + info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1)); +#endif //is_mpi + } + excludeOffset += molInfo.nBends; - // initialize the arrays + for (j = 0; j < molInfo.nTorsions; j++){ + currentTorsion = comp_stamps[stampID]->getTorsion(j); + theTorsions[j].a = currentTorsion->getA() + atomOffset; + theTorsions[j].b = currentTorsion->getB() + atomOffset; + theTorsions[j].c = currentTorsion->getC() + atomOffset; + theTorsions[j].d = currentTorsion->getD() + atomOffset; - the_ff->setSimInfo( simnfo ); + exI = theTorsions[j].a; + exJ = theTorsions[j].d; - makeAtoms(); - simnfo->identArray = new int[simnfo->n_atoms]; - for(i=0; in_atoms; i++){ - simnfo->identArray[i] = the_atoms[i]->getIdent(); - } - - if( tot_bonds ){ - makeBonds(); - } + // exclude_I must always be the smaller of the pair + if (exI > exJ){ + tempEx = exI; + exI = exJ; + exJ = tempEx; + } +#ifdef IS_MPI + tempEx = exI; + exI = info[k].atoms[tempEx]->getGlobalIndex() + 1; + tempEx = exJ; + exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1; + + info[k].excludes[j + excludeOffset]->setPair(exI, exJ); +#else // isn't MPI + info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1)); +#endif //is_mpi + } + excludeOffset += molInfo.nTorsions; + + + // send the arrays off to the forceField for init. + + the_ff->initializeAtoms(molInfo.nAtoms, molInfo.myAtoms); + the_ff->initializeBonds(molInfo.nBonds, molInfo.myBonds, theBonds); + the_ff->initializeBends(molInfo.nBends, molInfo.myBends, theBends); + the_ff->initializeTorsions(molInfo.nTorsions, molInfo.myTorsions, + theTorsions); + - if( tot_bends ){ - makeBends(); - } + info[k].molecules[i].initialize(molInfo); - if( tot_torsions ){ - makeTorsions(); + + atomOffset += molInfo.nAtoms; + delete[] theBonds; + delete[] theBends; + delete[] theTorsions; + } } +#ifdef IS_MPI + sprintf(checkPointMsg, "all molecules initialized succesfully"); + MPIcheckPoint(); +#endif // is_mpi - if (the_globals->getUseRF() ) { - simnfo->useReactionField = 1; - - if( !the_globals->haveECR() ){ - sprintf( painCave.errMsg, - "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; - simError(); - double smallest; - smallest = simnfo->box_x; - if (simnfo->box_y <= smallest) smallest = simnfo->box_y; - if (simnfo->box_z <= smallest) smallest = simnfo->box_z; - simnfo->ecr = 0.5 * smallest; - } else { - simnfo->ecr = the_globals->getECR(); - } + // clean up the forcefield - if( !the_globals->haveEST() ){ - sprintf( painCave.errMsg, - "SimSetup Warning: using default value of 0.05 * the " - "electrostaticCutoffRadius for the electrostaticSkinThickness\n" - ); - painCave.isFatal = 0; - simError(); - simnfo->est = 0.05 * simnfo->ecr; - } else { - simnfo->est = the_globals->getEST(); - } - - if(!the_globals->haveDielectric() ){ - sprintf( painCave.errMsg, - "SimSetup Error: You are trying to use Reaction Field without" - "setting a dielectric constant!\n" - ); + the_ff->calcRcut(); + the_ff->cleanMe(); +} + +void SimSetup::initFromBass(void){ + int i, j, k; + int n_cells; + double cellx, celly, cellz; + double temp1, temp2, temp3; + int n_per_extra; + int n_extra; + int have_extra, done; + + double vel[3]; + vel[0] = 0.0; + vel[1] = 0.0; + vel[2] = 0.0; + + temp1 = (double) tot_nmol / 4.0; + temp2 = pow(temp1, (1.0 / 3.0)); + temp3 = ceil(temp2); + + have_extra = 0; + if (temp2 < temp3){ + // we have a non-complete lattice + have_extra = 1; + + n_cells = (int) temp3 - 1; + cellx = info[0].boxL[0] / temp3; + celly = info[0].boxL[1] / temp3; + cellz = info[0].boxL[2] / temp3; + n_extra = tot_nmol - (4 * n_cells * n_cells * n_cells); + temp1 = ((double) n_extra) / (pow(temp3, 3.0) - pow(n_cells, 3.0)); + n_per_extra = (int) ceil(temp1); + + if (n_per_extra > 4){ + sprintf(painCave.errMsg, + "SimSetup error. There has been an error in constructing" + " the non-complete lattice.\n"); painCave.isFatal = 1; simError(); } - simnfo->dielectric = the_globals->getDielectric(); - } else { - if (simnfo->n_dipoles) { - - if( !the_globals->haveECR() ){ - sprintf( painCave.errMsg, - "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; - simError(); - double smallest; - smallest = simnfo->box_x; - if (simnfo->box_y <= smallest) smallest = simnfo->box_y; - if (simnfo->box_z <= smallest) smallest = simnfo->box_z; - simnfo->ecr = 0.5 * smallest; - } else { - simnfo->ecr = the_globals->getECR(); + } + else{ + n_cells = (int) temp3; + cellx = info[0].boxL[0] / temp3; + celly = info[0].boxL[1] / temp3; + cellz = info[0].boxL[2] / temp3; + } + + current_mol = 0; + current_comp_mol = 0; + current_comp = 0; + current_atom_ndx = 0; + + for (i = 0; i < n_cells ; i++){ + for (j = 0; j < n_cells; j++){ + for (k = 0; k < n_cells; k++){ + makeElement(i * cellx, j * celly, k * cellz); + + makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly, k * cellz); + + makeElement(i * cellx, j * celly + 0.5 * celly, k * cellz + 0.5 * cellz); + + makeElement(i * cellx + 0.5 * cellx, j * celly, k * cellz + 0.5 * cellz); } - - if( !the_globals->haveEST() ){ - sprintf( painCave.errMsg, - "SimSetup Warning: using default value of 5% of the" - "electrostaticCutoffRadius for the " - "electrostaticSkinThickness\n" - ); - painCave.isFatal = 0; - simError(); - simnfo->est = 0.05 * simnfo->ecr; - } else { - simnfo->est = the_globals->getEST(); - } } - } + } -#ifdef IS_MPI - strcpy( checkPointMsg, "electrostatic parameters check out" ); - MPIcheckPoint(); -#endif // is_mpi + if (have_extra){ + done = 0; - if( the_globals->haveInitialConfig() ){ - - InitializeFromFile* fileInit; -#ifdef IS_MPI // is_mpi - if( worldRank == 0 ){ -#endif //is_mpi - fileInit = new InitializeFromFile( the_globals->getInitialConfig() ); -#ifdef IS_MPI - }else fileInit = new InitializeFromFile( NULL ); -#endif - fileInit->read_xyz( simnfo ); // default velocities on + int start_ndx; + for (i = 0; i < (n_cells + 1) && !done; i++){ + for (j = 0; j < (n_cells + 1) && !done; j++){ + if (i < n_cells){ + if (j < n_cells){ + start_ndx = n_cells; + } + else + start_ndx = 0; + } + else + start_ndx = 0; - delete fileInit; - } - else{ + for (k = start_ndx; k < (n_cells + 1) && !done; k++){ + makeElement(i * cellx, j * celly, k * cellz); + done = (current_mol >= tot_nmol); -#ifdef IS_MPI + if (!done && n_per_extra > 1){ + makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly, + k * cellz); + done = (current_mol >= tot_nmol); + } - // no init from bass - - sprintf( painCave.errMsg, - "Cannot intialize a parallel simulation without an initial configuration file.\n" ); - painCave.isFatal; - simError(); - -#else + if (!done && n_per_extra > 2){ + makeElement(i * cellx, j * celly + 0.5 * celly, + k * cellz + 0.5 * cellz); + done = (current_mol >= tot_nmol); + } - initFromBass(); + if (!done && n_per_extra > 3){ + makeElement(i * cellx + 0.5 * cellx, j * celly, + k * cellz + 0.5 * cellz); + done = (current_mol >= tot_nmol); + } + } + } + } + } + for (i = 0; i < info[0].n_atoms; i++){ + info[0].atoms[i]->setVel(vel); + } +} -#endif - } +void SimSetup::makeElement(double x, double y, double z){ + int k; + AtomStamp* current_atom; + DirectionalAtom* dAtom; + double rotMat[3][3]; + double pos[3]; -#ifdef IS_MPI - strcpy( checkPointMsg, "Successfully read in the initial configuration" ); - MPIcheckPoint(); -#endif // is_mpi + for (k = 0; k < comp_stamps[current_comp]->getNAtoms(); k++){ + current_atom = comp_stamps[current_comp]->getAtom(k); + if (!current_atom->havePosition()){ + sprintf(painCave.errMsg, + "SimSetup:initFromBass error.\n" + "\tComponent %s, atom %s does not have a position specified.\n" + "\tThe initialization routine is unable to give a start" + " position.\n", + comp_stamps[current_comp]->getID(), current_atom->getType()); + painCave.isFatal = 1; + simError(); + } + pos[0] = x + current_atom->getPosX(); + pos[1] = y + current_atom->getPosY(); + pos[2] = z + current_atom->getPosZ(); - - - + info[0].atoms[current_atom_ndx]->setPos(pos); - -#ifdef IS_MPI - if( worldRank == 0 ){ -#endif // is_mpi - - if( the_globals->haveFinalConfig() ){ - strcpy( simnfo->finalName, the_globals->getFinalConfig() ); + if (info[0].atoms[current_atom_ndx]->isDirectional()){ + dAtom = (DirectionalAtom *) info[0].atoms[current_atom_ndx]; + + rotMat[0][0] = 1.0; + rotMat[0][1] = 0.0; + rotMat[0][2] = 0.0; + + rotMat[1][0] = 0.0; + rotMat[1][1] = 1.0; + rotMat[1][2] = 0.0; + + rotMat[2][0] = 0.0; + rotMat[2][1] = 0.0; + rotMat[2][2] = 1.0; + + dAtom->setA(rotMat); } - else{ - strcpy( simnfo->finalName, inFileName ); - char* endTest; - int nameLength = strlen( simnfo->finalName ); - endTest = &(simnfo->finalName[nameLength - 5]); - if( !strcmp( endTest, ".bass" ) ){ - strcpy( endTest, ".eor" ); - } - else if( !strcmp( endTest, ".BASS" ) ){ - strcpy( endTest, ".eor" ); - } - else{ - endTest = &(simnfo->finalName[nameLength - 4]); - if( !strcmp( endTest, ".bss" ) ){ - strcpy( endTest, ".eor" ); - } - else if( !strcmp( endTest, ".mdl" ) ){ - strcpy( endTest, ".eor" ); - } - else{ - strcat( simnfo->finalName, ".eor" ); - } - } - } - - // make the sample and status out names - - strcpy( simnfo->sampleName, inFileName ); - char* endTest; - int nameLength = strlen( simnfo->sampleName ); - endTest = &(simnfo->sampleName[nameLength - 5]); - if( !strcmp( endTest, ".bass" ) ){ - strcpy( endTest, ".dump" ); - } - else if( !strcmp( endTest, ".BASS" ) ){ - strcpy( endTest, ".dump" ); - } - else{ - endTest = &(simnfo->sampleName[nameLength - 4]); - if( !strcmp( endTest, ".bss" ) ){ - strcpy( endTest, ".dump" ); - } - else if( !strcmp( endTest, ".mdl" ) ){ - strcpy( endTest, ".dump" ); - } - else{ - strcat( simnfo->sampleName, ".dump" ); - } - } - - strcpy( simnfo->statusName, inFileName ); - nameLength = strlen( simnfo->statusName ); - endTest = &(simnfo->statusName[nameLength - 5]); - if( !strcmp( endTest, ".bass" ) ){ - strcpy( endTest, ".stat" ); - } - else if( !strcmp( endTest, ".BASS" ) ){ - strcpy( endTest, ".stat" ); - } - else{ - endTest = &(simnfo->statusName[nameLength - 4]); - if( !strcmp( endTest, ".bss" ) ){ - strcpy( endTest, ".stat" ); - } - else if( !strcmp( endTest, ".mdl" ) ){ - strcpy( endTest, ".stat" ); - } - else{ - strcat( simnfo->statusName, ".stat" ); - } - } - -#ifdef IS_MPI - } -#endif // is_mpi - - // set the status, sample, and themal kick times - - if( the_globals->haveSampleTime() ){ - simnfo->sampleTime = the_globals->getSampleTime(); - simnfo->statusTime = simnfo->sampleTime; - simnfo->thermalTime = simnfo->sampleTime; - } - else{ - simnfo->sampleTime = the_globals->getRunTime(); - simnfo->statusTime = simnfo->sampleTime; - simnfo->thermalTime = simnfo->sampleTime; - } - if( the_globals->haveStatusTime() ){ - simnfo->statusTime = the_globals->getStatusTime(); + current_atom_ndx++; } - if( the_globals->haveThermalTime() ){ - simnfo->thermalTime = the_globals->getThermalTime(); + current_mol++; + current_comp_mol++; + + if (current_comp_mol >= components_nmol[current_comp]){ + current_comp_mol = 0; + current_comp++; } +} - // check for the temperature set flag - if( the_globals->haveTempSet() ) simnfo->setTemp = the_globals->getTempSet(); +void SimSetup::gatherInfo(void){ + int i, j, k; + ensembleCase = -1; + ffCase = -1; -// // make the longe range forces and the integrator + // set the easy ones first -// new AllLong( simnfo ); + for (i = 0; i < nInfo; i++){ + info[i].target_temp = globals->getTargetTemp(); + info[i].dt = globals->getDt(); + info[i].run_time = globals->getRunTime(); + } + n_components = globals->getNComponents(); - if( !strcmp( force_field, "TraPPE" ) ) new Verlet( *simnfo, the_ff ); - if( !strcmp( force_field, "DipoleTest" ) ) new Symplectic( simnfo, the_ff ); - if( !strcmp( force_field, "TraPPE_Ex" ) ) new Symplectic( simnfo, the_ff ); - if( !strcmp( force_field, "LJ" ) ) new Verlet( *simnfo, the_ff ); + // get the forceField + strcpy(force_field, globals->getForceField()); - // initialize the Fortran - - simnfo->refreshSim(); - - if( !strcmp( simnfo->mixingRule, "standard") ){ - the_ff->initForceField( LB_MIXING_RULE ); + if (!strcasecmp(force_field, "DUFF")){ + ffCase = FF_DUFF; } - else if( !strcmp( simnfo->mixingRule, "explicit") ){ - the_ff->initForceField( EXPLICIT_MIXING_RULE ); + else if (!strcasecmp(force_field, "LJ")){ + ffCase = FF_LJ; } + else if (!strcasecmp(force_field, "EAM")){ + ffCase = FF_EAM; + } else{ - sprintf( painCave.errMsg, - "SimSetup Error: unknown mixing rule -> \"%s\"\n", - simnfo->mixingRule ); - painCave.isFatal = 1; - simError(); + sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n", + force_field); + painCave.isFatal = 1; + simError(); } + // get the ensemble -#ifdef IS_MPI - strcpy( checkPointMsg, - "Successfully intialized the mixingRule for Fortran." ); - MPIcheckPoint(); -#endif // is_mpi -} + strcpy(ensemble, globals->getEnsemble()); + if (!strcasecmp(ensemble, "NVE")){ + ensembleCase = NVE_ENS; + } + else if (!strcasecmp(ensemble, "NVT")){ + ensembleCase = NVT_ENS; + } + else if (!strcasecmp(ensemble, "NPTi") || !strcasecmp(ensemble, "NPT")){ + ensembleCase = NPTi_ENS; + } + else if (!strcasecmp(ensemble, "NPTf")){ + ensembleCase = NPTf_ENS; + } + else if (!strcasecmp(ensemble, "NPTim")){ + ensembleCase = NPTim_ENS; + } + else if (!strcasecmp(ensemble, "NPTfm")){ + ensembleCase = NPTfm_ENS; + } + else{ + sprintf(painCave.errMsg, + "SimSetup Warning. Unrecognized Ensemble -> %s, " + "reverting to NVE for this simulation.\n", + ensemble); + painCave.isFatal = 0; + simError(); + strcpy(ensemble, "NVE"); + ensembleCase = NVE_ENS; + } -void SimSetup::makeMolecules( void ){ + for (i = 0; i < nInfo; i++){ + strcpy(info[i].ensemble, ensemble); - int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset; - molInit info; - DirectionalAtom* dAtom; - LinkedAssign* extras; - LinkedAssign* current_extra; - AtomStamp* currentAtom; - BondStamp* currentBond; - BendStamp* currentBend; - TorsionStamp* currentTorsion; - - //init the forceField paramters + // get the mixing rule - the_ff->readParams(); + strcpy(info[i].mixingRule, globals->getMixingRule()); + info[i].usePBC = globals->getPBC(); + } - - // init the molecules + // get the components and calculate the tot_nMol and indvidual n_mol - atomOffset = 0; - excludeOffset = 0; - for(i=0; in_mol; i++){ - - stampID = the_molecules[i].getStampID(); + the_components = globals->getComponents(); + components_nmol = new int[n_components]; - info.nAtoms = comp_stamps[stampID]->getNAtoms(); - info.nBonds = comp_stamps[stampID]->getNBonds(); - info.nBends = comp_stamps[stampID]->getNBends(); - info.nTorsions = comp_stamps[stampID]->getNTorsions(); - info.nExcludes = info.nBonds + info.nBends + info.nTorsions; - info.myAtoms = &the_atoms[atomOffset]; - info.myExcludes = &the_excludes[excludeOffset]; - info.myBonds = new Bond*[info.nBonds]; - info.myBends = new Bend*[info.nBends]; - info.myTorsions = new Torsions*[info.nTorsions]; + if (!globals->haveNMol()){ + // we don't have the total number of molecules, so we assume it is + // given in each component - theBonds = new bond_pair[info.nBonds]; - theBends = new bend_set[info.nBends]; - theTorsions = new torsion_set[info.nTorsions]; - - // make the Atoms - - for(j=0; jgetAtom( j ); - if( currentAtom->haveOrientation() ){ - - dAtom = new DirectionalAtom(j + atomOffset); - simnfo->n_oriented++; - info.myAtoms[j] = dAtom; - - ux = currentAtom->getOrntX(); - uy = currentAtom->getOrntY(); - uz = currentAtom->getOrntZ(); - - uSqr = (ux * ux) + (uy * uy) + (uz * uz); - - u = sqrt( uSqr ); - ux = ux / u; - uy = uy / u; - uz = uz / u; - - dAtom->setSUx( ux ); - dAtom->setSUy( uy ); - dAtom->setSUz( uz ); + tot_nmol = 0; + for (i = 0; i < n_components; i++){ + if (!the_components[i]->haveNMol()){ + // we have a problem + sprintf(painCave.errMsg, + "SimSetup Error. No global NMol or component NMol" + " given. Cannot calculate the number of atoms.\n"); + painCave.isFatal = 1; + simError(); } - else{ - info.myAtoms[j] = new GeneralAtom(j + atomOffset); - } - info.myAtoms[j]->setType( currentAtom->getType() ); - -#ifdef IS_MPI - - info.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] ); - -#endif // is_mpi - } - - // make the bonds - for(j=0; jgetBond( j ); - theBonds[j].a = currentBond->getA() + atomOffset; - theBonds[j].b = currentBond->getB() + atomOffset; - exI = theBonds[i].a; - exJ = theBonds[i].b; + tot_nmol += the_components[i]->getNMol(); + components_nmol[i] = the_components[i]->getNMol(); + } + } + else{ + sprintf(painCave.errMsg, + "SimSetup error.\n" + "\tSorry, the ability to specify total" + " nMols and then give molfractions in the components\n" + "\tis not currently supported." + " Please give nMol in the components.\n"); + painCave.isFatal = 1; + simError(); + } - // exclude_I must always be the smaller of the pair - if( exI > exJ ){ - tempEx = exI; - exI = exJ; - exJ = tempEx; - } -#ifdef IS_MPI - tempEx = exI; - exI = the_atoms[tempEx]->getGlobalIndex() + 1; - tempEx = exJ; - exJ = the_atoms[tempEx]->getGlobalIndex() + 1; - - the_excludes[j+excludeOffset]->setPair( exI, exJ ); -#else // isn't MPI - the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) ); -#endif //is_mpi + // set the status, sample, and thermal kick times + + for (i = 0; i < nInfo; i++){ + if (globals->haveSampleTime()){ + info[i].sampleTime = globals->getSampleTime(); + info[i].statusTime = info[i].sampleTime; + info[i].thermalTime = info[i].sampleTime; } - excludeOffset += info.nBonds; + else{ + info[i].sampleTime = globals->getRunTime(); + info[i].statusTime = info[i].sampleTime; + info[i].thermalTime = info[i].sampleTime; + } - //make the bends - for(j=0; jgetBend( j ); - theBends[j].a = currentBend->getA() + atomOffset; - theBends[j].b = currentBend->getB() + atomOffset; - theBends[j].c = currentBend->getC() + atomOffset; - - if( currentBend->haveExtras() ){ - - extras = current_bend->getExtras(); - current_extra = extras; - - while( current_extra != NULL ){ - if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){ - - switch( current_extra->getType() ){ - - case 0: - theBends[j].ghost = - current_extra->getInt() + atomOffset; - theBends[j].isGhost = 1; - break; - - case 1: - theBends[j].ghost = - (int)current_extra->getDouble() + atomOffset; - theBends[j].isGhost = 1; - break; - - default: - sprintf( painCave.errMsg, - "SimSetup Error: ghostVectorSource was neiter a " - "double nor an int.\n" - "-->Bend[%d] in %s\n", - j, comp_stamps[stampID]->getID() ); - painCave.isFatal = 1; - simError(); - } - } - - else{ - - sprintf( painCave.errMsg, - "SimSetup Error: unhandled bend assignment:\n" - " -->%s in Bend[%d] in %s\n", - current_extra->getlhs(), - j, comp_stamps[stampID]->getID() ); - painCave.isFatal = 1; - simError(); - } - - current_extra = current_extra->getNext(); - } - } - - if( !theBends[j].isGhost ){ - - exI = theBends[j].a; - exJ = theBends[j].c; - } - else{ - - exI = theBends[j].a; - exJ = theBends[j].b; - } - - // exclude_I must always be the smaller of the pair - if( exI > exJ ){ - tempEx = exI; - exI = exJ; - exJ = tempEx; - } -#ifdef IS_MPI - tempEx = exI; - exI = the_atoms[tempEx]->getGlobalIndex() + 1; - tempEx = exJ; - exJ = the_atoms[tempEx]->getGlobalIndex() + 1; - - the_excludes[j+excludeOffset]->setPair( exI, exJ ); -#else // isn't MPI - the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) ); -#endif //is_mpi + if (globals->haveStatusTime()){ + info[i].statusTime = globals->getStatusTime(); } - excludeOffset += info.nBends; - for(j=0; jgetTorsion( j ); - theTorsions[j].a = currentTorsion->getA() + atomOffset; - theTorsions[j].b = currentTorsion->getB() + atomOffset; - theTorsions[j].c = currentTorsion->getC() + atomOffset; - theTorsions[j].d = currentTorsion->getD() + atomOffset; - - exI = theTorsions[j].a; - exJ = theTorsions[j].d; - - // exclude_I must always be the smaller of the pair - if( exI > exJ ){ - tempEx = exI; - exI = exJ; - exJ = tempEx; - } -#ifdef IS_MPI - tempEx = exI; - exI = the_atoms[tempEx]->getGlobalIndex() + 1; - tempEx = exJ; - exJ = the_atoms[tempEx]->getGlobalIndex() + 1; - - the_excludes[j+excludeOffset]->setPair( exI, exJ ); -#else // isn't MPI - the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) ); -#endif //is_mpi + if (globals->haveThermalTime()){ + info[i].thermalTime = globals->getThermalTime(); } - excludeOffset += info.nTorsions; - - // send the arrays off to the forceField for init. + // check for the temperature set flag - the_ff->initializeAtoms( info.nAtoms, info.myAtoms ); - the_ff->initializeBonds( info.nBonds, info.myBonds, theBonds ); - the_ff->initializeBends( info.nBends, info.myBends, theBends ); - the_ff->initializeTorsions( info.nTorsions, info.myTorsions, theTorsions ); + if (globals->haveTempSet()) + info[i].setTemp = globals->getTempSet(); + // get some of the tricky things that may still be in the globals - the_molecules[i].initialize( info ); - atomOffset += info.nAtoms; - } + double boxVector[3]; + if (globals->haveBox()){ + boxVector[0] = globals->getBox(); + boxVector[1] = globals->getBox(); + boxVector[2] = globals->getBox(); - // clean up the forcefield + info[i].setBox(boxVector); + } + else if (globals->haveDensity()){ + double vol; + vol = (double) tot_nmol / globals->getDensity(); + boxVector[0] = pow(vol, (1.0 / 3.0)); + boxVector[1] = boxVector[0]; + boxVector[2] = boxVector[0]; - the_ff->cleanMe(); -} + info[i].setBox(boxVector); + } + else{ + if (!globals->haveBoxX()){ + sprintf(painCave.errMsg, + "SimSetup error, no periodic BoxX size given.\n"); + painCave.isFatal = 1; + simError(); + } + boxVector[0] = globals->getBoxX(); + if (!globals->haveBoxY()){ + sprintf(painCave.errMsg, + "SimSetup error, no periodic BoxY size given.\n"); + painCave.isFatal = 1; + simError(); + } + boxVector[1] = globals->getBoxY(); + if (!globals->haveBoxZ()){ + sprintf(painCave.errMsg, + "SimSetup error, no periodic BoxZ size given.\n"); + painCave.isFatal = 1; + simError(); + } + boxVector[2] = globals->getBoxZ(); -void SimSetup::makeAtoms( void ){ + info[i].setBox(boxVector); + } + } - int i, j, k, index; - double ux, uy, uz, uSqr, u; - AtomStamp* current_atom; + //setup seed for random number generator + int seedValue; - DirectionalAtom* dAtom; - int molIndex, molStart, molEnd, nMemb, lMolIndex; + if (globals->haveSeed()){ + seedValue = globals->getSeed(); - lMolIndex = 0; - molIndex = 0; - index = 0; - for( i=0; igetMyMolStart() <= molIndex && - molIndex <= mpiSim->getMyMolEnd() ){ -#endif // is_mpi - - molStart = index; - nMemb = comp_stamps[i]->getNAtoms(); - for( k=0; kgetNAtoms(); k++ ){ - - current_atom = comp_stamps[i]->getAtom( k ); - if( current_atom->haveOrientation() ){ - - dAtom = new DirectionalAtom(index); - simnfo->n_oriented++; - the_atoms[index] = dAtom; - - ux = current_atom->getOrntX(); - uy = current_atom->getOrntY(); - uz = current_atom->getOrntZ(); - - uSqr = (ux * ux) + (uy * uy) + (uz * uz); - - u = sqrt( uSqr ); - ux = ux / u; - uy = uy / u; - uz = uz / u; - - dAtom->setSUx( ux ); - dAtom->setSUy( uy ); - dAtom->setSUz( uz ); - } - else{ - the_atoms[index] = new GeneralAtom(index); - } - the_atoms[index]->setType( current_atom->getType() ); - the_atoms[index]->setIndex( index ); - - // increment the index and repeat; - index++; - } - - molEnd = index -1; - the_molecules[lMolIndex].setNMembers( nMemb ); - the_molecules[lMolIndex].setStartAtom( molStart ); - the_molecules[lMolIndex].setEndAtom( molEnd ); - the_molecules[lMolIndex].setStampID( i ); - lMolIndex++; - -#ifdef IS_MPI + //using seed generated by system instead of invalid seed set by user +#ifndef IS_MPI + seedValue = make_sprng_seed(); +#else + if (worldRank == 0){ + seedValue = make_sprng_seed(); } -#endif //is_mpi - - molIndex++; + MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD); +#endif } + }//end of if branch of globals->haveSeed() + else{ + +#ifndef IS_MPI + seedValue = make_sprng_seed(); +#else + if (worldRank == 0){ + seedValue = make_sprng_seed(); + } + MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD); +#endif + }//end of globals->haveSeed() + + for (int i = 0; i < nInfo; i++){ + info[i].setSeed(seedValue); } #ifdef IS_MPI - for( i=0; igetMyNlocal(); i++ ) the_atoms[i]->setGlobalIndex( globalIndex[i] ); - - delete[] globalIndex; - - mpiSim->mpiRefresh(); -#endif //IS_MPI - - the_ff->initializeAtoms(); + strcpy(checkPointMsg, "Succesfully gathered all information from Bass\n"); + MPIcheckPoint(); +#endif // is_mpi } -void SimSetup::makeBonds( void ){ - int i, j, k, index, offset, molIndex, exI, exJ, tempEx; - bond_pair* the_bonds; - BondStamp* current_bond; +void SimSetup::finalInfoCheck(void){ + int index; + int usesDipoles; + int i; - the_bonds = new bond_pair[tot_bonds]; - index = 0; - offset = 0; - molIndex = 0; + for (i = 0; i < nInfo; i++){ + // check electrostatic parameters - for( i=0; ihasDipole(); + index++; + } - for( j=0; jgetMyMolStart() <= molIndex && - molIndex <= mpiSim->getMyMolEnd() ){ -#endif // is_mpi - - for( k=0; kgetNBonds(); k++ ){ - - current_bond = comp_stamps[i]->getBond( k ); - the_bonds[index].a = current_bond->getA() + offset; - the_bonds[index].b = current_bond->getB() + offset; - - exI = the_bonds[index].a; - exJ = the_bonds[index].b; - - // exclude_I must always be the smaller of the pair - if( exI > exJ ){ - tempEx = exI; - exI = exJ; - exJ = tempEx; - } + int myUse = usesDipoles; + MPI_Allreduce(&myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); +#endif //is_mpi - -#ifdef IS_MPI + double theEcr, theEst; - the_excludes[index*2] = - the_atoms[exI]->getGlobalIndex() + 1; - the_excludes[index*2 + 1] = - the_atoms[exJ]->getGlobalIndex() + 1; + if (globals->getUseRF()){ + info[i].useReactionField = 1; -#else // isn't MPI - - the_excludes[index*2] = exI + 1; - the_excludes[index*2 + 1] = exJ + 1; - // fortran index from 1 (hence the +1 in the indexing) -#endif //is_mpi - - // increment the index and repeat; - index++; - } - offset += comp_stamps[i]->getNAtoms(); - -#ifdef IS_MPI + if (!globals->haveECR()){ + sprintf(painCave.errMsg, + "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; + simError(); + double smallest; + smallest = info[i].boxL[0]; + if (info[i].boxL[1] <= smallest) + smallest = info[i].boxL[1]; + if (info[i].boxL[2] <= smallest) + smallest = info[i].boxL[2]; + theEcr = 0.5 * smallest; } -#endif //is_mpi - - molIndex++; - } - } + else{ + theEcr = globals->getECR(); + } - the_ff->initializeBonds( the_bonds ); -} + if (!globals->haveEST()){ + sprintf(painCave.errMsg, + "SimSetup Warning: using default value of 0.05 * the " + "electrostaticCutoffRadius for the electrostaticSkinThickness\n"); + painCave.isFatal = 0; + simError(); + theEst = 0.05 * theEcr; + } + else{ + theEst = globals->getEST(); + } -void SimSetup::makeBends( void ){ + info[i].setEcr(theEcr, theEst); - int i, j, k, index, offset, molIndex, exI, exJ, tempEx; - bend_set* the_bends; - BendStamp* current_bend; - LinkedAssign* extras; - LinkedAssign* current_extra; - + if (!globals->haveDielectric()){ + sprintf(painCave.errMsg, + "SimSetup Error: You are trying to use Reaction Field without" + "setting a dielectric constant!\n"); + painCave.isFatal = 1; + simError(); + } + info[i].dielectric = globals->getDielectric(); + } + else{ + if (usesDipoles){ + if (!globals->haveECR()){ + sprintf(painCave.errMsg, + "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; + simError(); + double smallest; + smallest = info[i].boxL[0]; + if (info[i].boxL[1] <= smallest) + smallest = info[i].boxL[1]; + if (info[i].boxL[2] <= smallest) + smallest = info[i].boxL[2]; + theEcr = 0.5 * smallest; + } + else{ + theEcr = globals->getECR(); + } - the_bends = new bend_set[tot_bends]; - index = 0; - offset = 0; - molIndex = 0; - for( i=0; ihaveEST()){ + sprintf(painCave.errMsg, + "SimSetup Warning: using default value of 0.05 * the " + "electrostaticCutoffRadius for the " + "electrostaticSkinThickness\n"); + painCave.isFatal = 0; + simError(); + theEst = 0.05 * theEcr; + } + else{ + theEst = globals->getEST(); + } - for( j=0; jgetMyMolStart() <= molIndex && - molIndex <= mpiSim->getMyMolEnd() ){ -#endif // is_mpi - - for( k=0; kgetNBends(); k++ ){ - - current_bend = comp_stamps[i]->getBend( k ); - the_bends[index].a = current_bend->getA() + offset; - the_bends[index].b = current_bend->getB() + offset; - the_bends[index].c = current_bend->getC() + offset; - - if( current_bend->haveExtras() ){ - - extras = current_bend->getExtras(); - current_extra = extras; - - while( current_extra != NULL ){ - if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){ - - switch( current_extra->getType() ){ - - case 0: - the_bends[index].ghost = - current_extra->getInt() + offset; - the_bends[index].isGhost = 1; - break; - - case 1: - the_bends[index].ghost = - (int)current_extra->getDouble() + offset; - the_bends[index].isGhost = 1; - break; - - default: - sprintf( painCave.errMsg, - "SimSetup Error: ghostVectorSource was neiter a " - "double nor an int.\n" - "-->Bend[%d] in %s\n", - k, comp_stamps[i]->getID() ); - painCave.isFatal = 1; - simError(); - } - } - - else{ - - sprintf( painCave.errMsg, - "SimSetup Error: unhandled bend assignment:\n" - " -->%s in Bend[%d] in %s\n", - current_extra->getlhs(), - k, comp_stamps[i]->getID() ); - painCave.isFatal = 1; - simError(); - } - - current_extra = current_extra->getNext(); - } - } - - if( !the_bends[index].isGhost ){ - - exI = the_bends[index].a; - exJ = the_bends[index].c; - } - else{ - - exI = the_bends[index].a; - exJ = the_bends[index].b; - } - - // exclude_I must always be the smaller of the pair - if( exI > exJ ){ - tempEx = exI; - exI = exJ; - exJ = tempEx; - } - - -#ifdef IS_MPI - - the_excludes[(index + tot_bonds)*2] = - the_atoms[exI]->getGlobalIndex() + 1; - the_excludes[(index + tot_bonds)*2 + 1] = - the_atoms[exJ]->getGlobalIndex() + 1; - -#else // isn't MPI - - the_excludes[(index + tot_bonds)*2] = exI + 1; - the_excludes[(index + tot_bonds)*2 + 1] = exJ + 1; - // fortran index from 1 (hence the +1 in the indexing) -#endif //is_mpi - - - // increment the index and repeat; - index++; - } - offset += comp_stamps[i]->getNAtoms(); - -#ifdef IS_MPI + info[i].setEcr(theEcr, theEst); } -#endif //is_mpi - - molIndex++; } } #ifdef IS_MPI - sprintf( checkPointMsg, - "Successfully created the bends list.\n" ); + strcpy(checkPointMsg, "post processing checks out"); MPIcheckPoint(); #endif // is_mpi - - - the_ff->initializeBends( the_bends ); } -void SimSetup::makeTorsions( void ){ +void SimSetup::initSystemCoords(void){ + int i; - int i, j, k, index, offset, molIndex, exI, exJ, tempEx; - torsion_set* the_torsions; - TorsionStamp* current_torsion; + char* inName; - the_torsions = new torsion_set[tot_torsions]; - index = 0; - offset = 0; - molIndex = 0; - for( i=0; icreateArrays(info[0].n_atoms); - for( j=0; jsetCoords(); + if (globals->haveInitialConfig()){ + InitializeFromFile* fileInit; +#ifdef IS_MPI // is_mpi + if (worldRank == 0){ +#endif //is_mpi + inName = globals->getInitialConfig(); + double* tempDouble = new double[1000000]; + fileInit = new InitializeFromFile(inName); #ifdef IS_MPI - if( mpiSim->getMyMolStart() <= molIndex && - molIndex <= mpiSim->getMyMolEnd() ){ -#endif // is_mpi + } + else + fileInit = new InitializeFromFile(NULL); +#endif + fileInit->readInit(info); // default velocities on - for( k=0; kgetNTorsions(); k++ ){ + delete fileInit; + } + else{ +#ifdef IS_MPI - current_torsion = comp_stamps[i]->getTorsion( k ); - the_torsions[index].a = current_torsion->getA() + offset; - the_torsions[index].b = current_torsion->getB() + offset; - the_torsions[index].c = current_torsion->getC() + offset; - the_torsions[index].d = current_torsion->getD() + offset; + // no init from bass - exI = the_torsions[index].a; - exJ = the_torsions[index].d; + sprintf(painCave.errMsg, + "Cannot intialize a parallel simulation without an initial configuration file.\n"); + painCave.isFatal; + simError(); - - // exclude_I must always be the smaller of the pair - if( exI > exJ ){ - tempEx = exI; - exI = exJ; - exJ = tempEx; - } +#else + initFromBass(); -#ifdef IS_MPI - - the_excludes[(index + tot_bonds + tot_bends)*2] = - the_atoms[exI]->getGlobalIndex() + 1; - the_excludes[(index + tot_bonds + tot_bends)*2 + 1] = - the_atoms[exJ]->getGlobalIndex() + 1; - -#else // isn't MPI - - the_excludes[(index + tot_bonds + tot_bends)*2] = exI + 1; - the_excludes[(index + tot_bonds + tot_bends)*2 + 1] = exJ + 1; - // fortran indexes from 1 (hence the +1 in the indexing) -#endif //is_mpi - - // increment the index and repeat; - index++; - } - offset += comp_stamps[i]->getNAtoms(); +#endif + } #ifdef IS_MPI - } -#endif //is_mpi + strcpy(checkPointMsg, "Successfully read in the initial configuration"); + MPIcheckPoint(); +#endif // is_mpi +} - molIndex++; - } - } - the_ff->initializeTorsions( the_torsions ); -} +void SimSetup::makeOutNames(void){ + int k; -void SimSetup::initFromBass( void ){ - int i, j, k; - int n_cells; - double cellx, celly, cellz; - double temp1, temp2, temp3; - int n_per_extra; - int n_extra; - int have_extra, done; + for (k = 0; k < nInfo; k++){ +#ifdef IS_MPI + if (worldRank == 0){ +#endif // is_mpi - temp1 = (double)tot_nmol / 4.0; - temp2 = pow( temp1, ( 1.0 / 3.0 ) ); - temp3 = ceil( temp2 ); + if (globals->haveFinalConfig()){ + strcpy(info[k].finalName, globals->getFinalConfig()); + } + else{ + strcpy(info[k].finalName, inFileName); + char* endTest; + int nameLength = strlen(info[k].finalName); + endTest = &(info[k].finalName[nameLength - 5]); + if (!strcmp(endTest, ".bass")){ + strcpy(endTest, ".eor"); + } + else if (!strcmp(endTest, ".BASS")){ + strcpy(endTest, ".eor"); + } + else{ + endTest = &(info[k].finalName[nameLength - 4]); + if (!strcmp(endTest, ".bss")){ + strcpy(endTest, ".eor"); + } + else if (!strcmp(endTest, ".mdl")){ + strcpy(endTest, ".eor"); + } + else{ + strcat(info[k].finalName, ".eor"); + } + } + } - have_extra =0; - if( temp2 < temp3 ){ // we have a non-complete lattice - have_extra =1; + // make the sample and status out names - n_cells = (int)temp3 - 1; - cellx = simnfo->box_x / temp3; - celly = simnfo->box_y / temp3; - cellz = simnfo->box_z / temp3; - n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells ); - temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) ); - n_per_extra = (int)ceil( temp1 ); + strcpy(info[k].sampleName, inFileName); + char* endTest; + int nameLength = strlen(info[k].sampleName); + endTest = &(info[k].sampleName[nameLength - 5]); + if (!strcmp(endTest, ".bass")){ + strcpy(endTest, ".dump"); + } + else if (!strcmp(endTest, ".BASS")){ + strcpy(endTest, ".dump"); + } + else{ + endTest = &(info[k].sampleName[nameLength - 4]); + if (!strcmp(endTest, ".bss")){ + strcpy(endTest, ".dump"); + } + else if (!strcmp(endTest, ".mdl")){ + strcpy(endTest, ".dump"); + } + else{ + strcat(info[k].sampleName, ".dump"); + } + } - if( n_per_extra > 4){ - sprintf( painCave.errMsg, - "SimSetup error. There has been an error in constructing" - " the non-complete lattice.\n" ); - painCave.isFatal = 1; - simError(); + strcpy(info[k].statusName, inFileName); + nameLength = strlen(info[k].statusName); + endTest = &(info[k].statusName[nameLength - 5]); + if (!strcmp(endTest, ".bass")){ + strcpy(endTest, ".stat"); + } + else if (!strcmp(endTest, ".BASS")){ + strcpy(endTest, ".stat"); + } + else{ + endTest = &(info[k].statusName[nameLength - 4]); + if (!strcmp(endTest, ".bss")){ + strcpy(endTest, ".stat"); + } + else if (!strcmp(endTest, ".mdl")){ + strcpy(endTest, ".stat"); + } + else{ + strcat(info[k].statusName, ".stat"); + } + } + +#ifdef IS_MPI + } +#endif // is_mpi } - else{ - n_cells = (int)temp3; - cellx = simnfo->box_x / temp3; - celly = simnfo->box_y / temp3; - cellz = simnfo->box_z / temp3; +} + + +void SimSetup::sysObjectsCreation(void){ + int i, k; + + // create the forceField + + createFF(); + + // extract componentList + + compList(); + + // calc the number of atoms, bond, bends, and torsions + + calcSysValues(); + +#ifdef IS_MPI + // divide the molecules among the processors + + mpiMolDivide(); +#endif //is_mpi + + // create the atom and SRI arrays. Also initialize Molecule Stamp ID's + + makeSysArrays(); + + // make and initialize the molecules (all but atomic coordinates) + + makeMolecules(); + + for (k = 0; k < nInfo; k++){ + info[k].identArray = new int[info[k].n_atoms]; + for (i = 0; i < info[k].n_atoms; i++){ + info[k].identArray[i] = info[k].atoms[i]->getIdent(); + } } +} - current_mol = 0; - current_comp_mol = 0; - current_comp = 0; - current_atom_ndx = 0; - for( i=0; i < n_cells ; i++ ){ - for( j=0; j < n_cells; j++ ){ - for( k=0; k < n_cells; k++ ){ +void SimSetup::createFF(void){ + switch (ffCase){ + case FF_DUFF: + the_ff = new DUFF(); + break; - makeElement( i * cellx, - j * celly, - k * cellz ); + case FF_LJ: + the_ff = new LJFF(); + break; - makeElement( i * cellx + 0.5 * cellx, - j * celly + 0.5 * celly, - k * cellz ); + case FF_EAM: + the_ff = new EAM_FF(); + break; - makeElement( i * cellx, - j * celly + 0.5 * celly, - k * cellz + 0.5 * cellz ); + default: + sprintf(painCave.errMsg, + "SimSetup Error. Unrecognized force field in case statement.\n"); + painCave.isFatal = 1; + simError(); + } - makeElement( i * cellx + 0.5 * cellx, - j * celly, - k * cellz + 0.5 * cellz ); +#ifdef IS_MPI + strcpy(checkPointMsg, "ForceField creation successful"); + MPIcheckPoint(); +#endif // is_mpi +} + + +void SimSetup::compList(void){ + int i; + char* id; + LinkedMolStamp* headStamp = new LinkedMolStamp(); + LinkedMolStamp* currentStamp = NULL; + comp_stamps = new MoleculeStamp * [n_components]; + + // make an array of molecule stamps that match the components used. + // also extract the used stamps out into a separate linked list + + for (i = 0; i < nInfo; i++){ + info[i].nComponents = n_components; + info[i].componentsNmol = components_nmol; + info[i].compStamps = comp_stamps; + info[i].headStamp = headStamp; + } + + + for (i = 0; i < n_components; i++){ + id = the_components[i]->getType(); + comp_stamps[i] = NULL; + + // check to make sure the component isn't already in the list + + comp_stamps[i] = headStamp->match(id); + if (comp_stamps[i] == NULL){ + // extract the component from the list; + + currentStamp = stamps->extractMolStamp(id); + if (currentStamp == NULL){ + sprintf(painCave.errMsg, + "SimSetup error: Component \"%s\" was not found in the " + "list of declared molecules\n", + id); + painCave.isFatal = 1; + simError(); } + + headStamp->add(currentStamp); + comp_stamps[i] = headStamp->match(id); } } - if( have_extra ){ - done = 0; +#ifdef IS_MPI + strcpy(checkPointMsg, "Component stamps successfully extracted\n"); + MPIcheckPoint(); +#endif // is_mpi +} - int start_ndx; - for( i=0; i < (n_cells+1) && !done; i++ ){ - for( j=0; j < (n_cells+1) && !done; j++ ){ +void SimSetup::calcSysValues(void){ + int i, j, k; - if( i < n_cells ){ + int* molMembershipArray; - if( j < n_cells ){ - start_ndx = n_cells; - } - else start_ndx = 0; - } - else start_ndx = 0; + tot_atoms = 0; + tot_bonds = 0; + tot_bends = 0; + tot_torsions = 0; + for (i = 0; i < n_components; i++){ + tot_atoms += components_nmol[i] * comp_stamps[i]->getNAtoms(); + tot_bonds += components_nmol[i] * comp_stamps[i]->getNBonds(); + tot_bends += components_nmol[i] * comp_stamps[i]->getNBends(); + tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions(); + } - for( k=start_ndx; k < (n_cells+1) && !done; k++ ){ + tot_SRI = tot_bonds + tot_bends + tot_torsions; + molMembershipArray = new int[tot_atoms]; - makeElement( i * cellx, - j * celly, - k * cellz ); - done = ( current_mol >= tot_nmol ); + for (i = 0; i < nInfo; i++){ + info[i].n_atoms = tot_atoms; + info[i].n_bonds = tot_bonds; + info[i].n_bends = tot_bends; + info[i].n_torsions = tot_torsions; + info[i].n_SRI = tot_SRI; + info[i].n_mol = tot_nmol; - if( !done && n_per_extra > 1 ){ - makeElement( i * cellx + 0.5 * cellx, - j * celly + 0.5 * celly, - k * cellz ); - done = ( current_mol >= tot_nmol ); - } + info[i].molMembershipArray = molMembershipArray; + } +} - if( !done && n_per_extra > 2){ - makeElement( i * cellx, - j * celly + 0.5 * celly, - k * cellz + 0.5 * cellz ); - done = ( current_mol >= tot_nmol ); - } +#ifdef IS_MPI - if( !done && n_per_extra > 3){ - makeElement( i * cellx + 0.5 * cellx, - j * celly, - k * cellz + 0.5 * cellz ); - done = ( current_mol >= tot_nmol ); - } - } +void SimSetup::mpiMolDivide(void){ + int i, j, k; + int localMol, allMol; + int local_atoms, local_bonds, local_bends, local_torsions, local_SRI; + + mpiSim = new mpiSimulation(info); + + globalIndex = mpiSim->divideLabor(); + + // set up the local variables + + mol2proc = mpiSim->getMolToProcMap(); + molCompType = mpiSim->getMolComponentType(); + + allMol = 0; + localMol = 0; + local_atoms = 0; + local_bonds = 0; + local_bends = 0; + local_torsions = 0; + globalAtomIndex = 0; + + + for (i = 0; i < n_components; i++){ + for (j = 0; j < components_nmol[i]; j++){ + if (mol2proc[allMol] == worldRank){ + local_atoms += comp_stamps[i]->getNAtoms(); + local_bonds += comp_stamps[i]->getNBonds(); + local_bends += comp_stamps[i]->getNBends(); + local_torsions += comp_stamps[i]->getNTorsions(); + localMol++; + } + for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){ + info[0].molMembershipArray[globalAtomIndex] = allMol; + globalAtomIndex++; } + + allMol++; } } + local_SRI = local_bonds + local_bends + local_torsions; + info[0].n_atoms = mpiSim->getMyNlocal(); - for( i=0; in_atoms; i++ ){ - simnfo->atoms[i]->set_vx( 0.0 ); - simnfo->atoms[i]->set_vy( 0.0 ); - simnfo->atoms[i]->set_vz( 0.0 ); + if (local_atoms != info[0].n_atoms){ + sprintf(painCave.errMsg, + "SimSetup error: mpiSim's localAtom (%d) and SimSetup's" + " localAtom (%d) are not equal.\n", + info[0].n_atoms, local_atoms); + painCave.isFatal = 1; + simError(); } + + info[0].n_bonds = local_bonds; + info[0].n_bends = local_bends; + info[0].n_torsions = local_torsions; + info[0].n_SRI = local_SRI; + info[0].n_mol = localMol; + + strcpy(checkPointMsg, "Passed nlocal consistency check."); + MPIcheckPoint(); } -void SimSetup::makeElement( double x, double y, double z ){ +#endif // is_mpi - int k; - AtomStamp* current_atom; - DirectionalAtom* dAtom; - double rotMat[3][3]; - for( k=0; kgetNAtoms(); k++ ){ +void SimSetup::makeSysArrays(void){ + int i, j, k, l; - current_atom = comp_stamps[current_comp]->getAtom( k ); - if( !current_atom->havePosition() ){ - sprintf( painCave.errMsg, - "SimSetup:initFromBass error.\n" - "\tComponent %s, atom %s does not have a position specified.\n" - "\tThe initialization routine is unable to give a start" - " position.\n", - comp_stamps[current_comp]->getID(), - current_atom->getType() ); - painCave.isFatal = 1; - simError(); - } + Atom** the_atoms; + Molecule* the_molecules; + Exclude** the_excludes; - the_atoms[current_atom_ndx]->setX( x + current_atom->getPosX() ); - the_atoms[current_atom_ndx]->setY( y + current_atom->getPosY() ); - the_atoms[current_atom_ndx]->setZ( z + current_atom->getPosZ() ); - if( the_atoms[current_atom_ndx]->isDirectional() ){ + for (l = 0; l < nInfo; l++){ + // create the atom and short range interaction arrays - dAtom = (DirectionalAtom *)the_atoms[current_atom_ndx]; + the_atoms = new Atom * [info[l].n_atoms]; + the_molecules = new Molecule[info[l].n_mol]; + int molIndex; - rotMat[0][0] = 1.0; - rotMat[0][1] = 0.0; - rotMat[0][2] = 0.0; + // initialize the molecule's stampID's - rotMat[1][0] = 0.0; - rotMat[1][1] = 1.0; - rotMat[1][2] = 0.0; +#ifdef IS_MPI - rotMat[2][0] = 0.0; - rotMat[2][1] = 0.0; - rotMat[2][2] = 1.0; - dAtom->setA( rotMat ); + molIndex = 0; + for (i = 0; i < mpiSim->getTotNmol(); i++){ + if (mol2proc[i] == worldRank){ + the_molecules[molIndex].setStampID(molCompType[i]); + the_molecules[molIndex].setMyIndex(molIndex); + the_molecules[molIndex].setGlobalIndex(i); + molIndex++; + } } - current_atom_ndx++; - } +#else // is_mpi - current_mol++; - current_comp_mol++; + molIndex = 0; + globalAtomIndex = 0; + for (i = 0; i < n_components; i++){ + for (j = 0; j < components_nmol[i]; j++){ + the_molecules[molIndex].setStampID(i); + the_molecules[molIndex].setMyIndex(molIndex); + the_molecules[molIndex].setGlobalIndex(molIndex); + for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){ + info[l].molMembershipArray[globalAtomIndex] = molIndex; + globalAtomIndex++; + } + molIndex++; + } + } - if( current_comp_mol >= components_nmol[current_comp] ){ - current_comp_mol = 0; - current_comp++; +#endif // is_mpi + + + if (info[l].n_SRI){ + Exclude::createArray(info[l].n_SRI); + the_excludes = new Exclude * [info[l].n_SRI]; + for (int ex = 0; ex < info[l].n_SRI; ex++){ + the_excludes[ex] = new Exclude(ex); + } + info[l].globalExcludes = new int; + info[l].n_exclude = info[l].n_SRI; + } + else{ + Exclude::createArray(1); + the_excludes = new Exclude * ; + the_excludes[0] = new Exclude(0); + the_excludes[0]->setPair(0, 0); + info[l].globalExcludes = new int; + info[l].globalExcludes[0] = 0; + info[l].n_exclude = 0; + } + + // set the arrays into the SimInfo object + + info[l].atoms = the_atoms; + info[l].molecules = the_molecules; + info[l].nGlobalExcludes = 0; + info[l].excludes = the_excludes; + + the_ff->setSimInfo(info); } } + +void SimSetup::makeIntegrator(void){ + int k; + + NVT* myNVT = NULL; + NPTi* myNPTi = NULL; + NPTf* myNPTf = NULL; + NPTim* myNPTim = NULL; + NPTfm* myNPTfm = NULL; + + for (k = 0; k < nInfo; k++){ + switch (ensembleCase){ + case NVE_ENS: + if (globals->haveZconstraints()){ + setupZConstraint(info[k]); + new ZConstraint >(&(info[k]), the_ff); + } + else + new NVE(&(info[k]), the_ff); + break; + + case NVT_ENS: + if (globals->haveZconstraints()){ + setupZConstraint(info[k]); + myNVT = new ZConstraint >(&(info[k]), the_ff); + } + else + myNVT = new NVT(&(info[k]), the_ff); + + myNVT->setTargetTemp(globals->getTargetTemp()); + + if (globals->haveTauThermostat()) + myNVT->setTauThermostat(globals->getTauThermostat()); + else{ + sprintf(painCave.errMsg, + "SimSetup error: If you use the NVT\n" + " ensemble, you must set tauThermostat.\n"); + painCave.isFatal = 1; + simError(); + } + break; + + case NPTi_ENS: + if (globals->haveZconstraints()){ + setupZConstraint(info[k]); + myNPTi = new ZConstraint >(&(info[k]), the_ff); + } + else + myNPTi = new NPTi(&(info[k]), the_ff); + + myNPTi->setTargetTemp(globals->getTargetTemp()); + + if (globals->haveTargetPressure()) + myNPTi->setTargetPressure(globals->getTargetPressure()); + else{ + sprintf(painCave.errMsg, + "SimSetup error: If you use a constant pressure\n" + " ensemble, you must set targetPressure in the BASS file.\n"); + painCave.isFatal = 1; + simError(); + } + + if (globals->haveTauThermostat()) + myNPTi->setTauThermostat(globals->getTauThermostat()); + else{ + sprintf(painCave.errMsg, + "SimSetup error: If you use an NPT\n" + " ensemble, you must set tauThermostat.\n"); + painCave.isFatal = 1; + simError(); + } + + if (globals->haveTauBarostat()) + myNPTi->setTauBarostat(globals->getTauBarostat()); + else{ + sprintf(painCave.errMsg, + "SimSetup error: If you use an NPT\n" + " ensemble, you must set tauBarostat.\n"); + painCave.isFatal = 1; + simError(); + } + break; + + case NPTf_ENS: + if (globals->haveZconstraints()){ + setupZConstraint(info[k]); + myNPTf = new ZConstraint >(&(info[k]), the_ff); + } + else + myNPTf = new NPTf(&(info[k]), the_ff); + + myNPTf->setTargetTemp(globals->getTargetTemp()); + + if (globals->haveTargetPressure()) + myNPTf->setTargetPressure(globals->getTargetPressure()); + else{ + sprintf(painCave.errMsg, + "SimSetup error: If you use a constant pressure\n" + " ensemble, you must set targetPressure in the BASS file.\n"); + painCave.isFatal = 1; + simError(); + } + + if (globals->haveTauThermostat()) + myNPTf->setTauThermostat(globals->getTauThermostat()); + else{ + sprintf(painCave.errMsg, + "SimSetup error: If you use an NPT\n" + " ensemble, you must set tauThermostat.\n"); + painCave.isFatal = 1; + simError(); + } + + if (globals->haveTauBarostat()) + myNPTf->setTauBarostat(globals->getTauBarostat()); + else{ + sprintf(painCave.errMsg, + "SimSetup error: If you use an NPT\n" + " ensemble, you must set tauBarostat.\n"); + painCave.isFatal = 1; + simError(); + } + break; + + case NPTim_ENS: + if (globals->haveZconstraints()){ + setupZConstraint(info[k]); + myNPTim = new ZConstraint >(&(info[k]), the_ff); + } + else + myNPTim = new NPTim(&(info[k]), the_ff); + + myNPTim->setTargetTemp(globals->getTargetTemp()); + + if (globals->haveTargetPressure()) + myNPTim->setTargetPressure(globals->getTargetPressure()); + else{ + sprintf(painCave.errMsg, + "SimSetup error: If you use a constant pressure\n" + " ensemble, you must set targetPressure in the BASS file.\n"); + painCave.isFatal = 1; + simError(); + } + + if (globals->haveTauThermostat()) + myNPTim->setTauThermostat(globals->getTauThermostat()); + else{ + sprintf(painCave.errMsg, + "SimSetup error: If you use an NPT\n" + " ensemble, you must set tauThermostat.\n"); + painCave.isFatal = 1; + simError(); + } + + if (globals->haveTauBarostat()) + myNPTim->setTauBarostat(globals->getTauBarostat()); + else{ + sprintf(painCave.errMsg, + "SimSetup error: If you use an NPT\n" + " ensemble, you must set tauBarostat.\n"); + painCave.isFatal = 1; + simError(); + } + break; + + case NPTfm_ENS: + if (globals->haveZconstraints()){ + setupZConstraint(info[k]); + myNPTfm = new ZConstraint >(&(info[k]), the_ff); + } + else + myNPTfm = new NPTfm(&(info[k]), the_ff); + + myNPTfm->setTargetTemp(globals->getTargetTemp()); + + if (globals->haveTargetPressure()) + myNPTfm->setTargetPressure(globals->getTargetPressure()); + else{ + sprintf(painCave.errMsg, + "SimSetup error: If you use a constant pressure\n" + " ensemble, you must set targetPressure in the BASS file.\n"); + painCave.isFatal = 1; + simError(); + } + + if (globals->haveTauThermostat()) + myNPTfm->setTauThermostat(globals->getTauThermostat()); + else{ + sprintf(painCave.errMsg, + "SimSetup error: If you use an NPT\n" + " ensemble, you must set tauThermostat.\n"); + painCave.isFatal = 1; + simError(); + } + + if (globals->haveTauBarostat()) + myNPTfm->setTauBarostat(globals->getTauBarostat()); + else{ + sprintf(painCave.errMsg, + "SimSetup error: If you use an NPT\n" + " ensemble, you must set tauBarostat.\n"); + painCave.isFatal = 1; + simError(); + } + break; + + default: + sprintf(painCave.errMsg, + "SimSetup Error. Unrecognized ensemble in case statement.\n"); + painCave.isFatal = 1; + simError(); + } + } +} + +void SimSetup::initFortran(void){ + info[0].refreshSim(); + + if (!strcmp(info[0].mixingRule, "standard")){ + the_ff->initForceField(LB_MIXING_RULE); + } + else if (!strcmp(info[0].mixingRule, "explicit")){ + the_ff->initForceField(EXPLICIT_MIXING_RULE); + } + else{ + sprintf(painCave.errMsg, "SimSetup Error: unknown mixing rule -> \"%s\"\n", + info[0].mixingRule); + painCave.isFatal = 1; + simError(); + } + + +#ifdef IS_MPI + strcpy(checkPointMsg, "Successfully intialized the mixingRule for Fortran."); + MPIcheckPoint(); +#endif // is_mpi +} + +void SimSetup::setupZConstraint(SimInfo& theInfo){ + int nZConstraints; + ZconStamp** zconStamp; + + if (globals->haveZconstraintTime()){ + //add sample time of z-constraint into SimInfo's property list + DoubleData* zconsTimeProp = new DoubleData(); + zconsTimeProp->setID(ZCONSTIME_ID); + zconsTimeProp->setData(globals->getZconsTime()); + theInfo.addProperty(zconsTimeProp); + } + else{ + sprintf(painCave.errMsg, + "ZConstraint error: If you use an ZConstraint\n" + " , you must set sample time.\n"); + painCave.isFatal = 1; + simError(); + } + + //push zconsTol into siminfo, if user does not specify + //value for zconsTol, a default value will be used + DoubleData* zconsTol = new DoubleData(); + zconsTol->setID(ZCONSTOL_ID); + if (globals->haveZconsTol()){ + zconsTol->setData(globals->getZconsTol()); + } + else{ + double defaultZConsTol = 0.01; + sprintf(painCave.errMsg, + "ZConstraint Waring: Tolerance for z-constraint methodl is not specified\n" + " , default value %f is used.\n", + defaultZConsTol); + painCave.isFatal = 0; + simError(); + + zconsTol->setData(defaultZConsTol); + } + theInfo.addProperty(zconsTol); + + //set Force Substraction Policy + StringData* zconsForcePolicy = new StringData(); + zconsForcePolicy->setID(ZCONSFORCEPOLICY_ID); + + if (globals->haveZconsForcePolicy()){ + zconsForcePolicy->setData(globals->getZconsForcePolicy()); + } + else{ + sprintf(painCave.errMsg, + "ZConstraint Warning: User does not set force substraction policy, " + "PolicyByMass is used\n"); + painCave.isFatal = 0; + simError(); + zconsForcePolicy->setData("BYMASS"); + } + + theInfo.addProperty(zconsForcePolicy); + + //Determine the name of ouput file and add it into SimInfo's property list + //Be careful, do not use inFileName, since it is a pointer which + //point to a string at master node, and slave nodes do not contain that string + + string zconsOutput(theInfo.finalName); + + zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz"; + + StringData* zconsFilename = new StringData(); + zconsFilename->setID(ZCONSFILENAME_ID); + zconsFilename->setData(zconsOutput); + + theInfo.addProperty(zconsFilename); + + //setup index, pos and other parameters of z-constraint molecules + nZConstraints = globals->getNzConstraints(); + theInfo.nZconstraints = nZConstraints; + + zconStamp = globals->getZconStamp(); + ZConsParaItem tempParaItem; + + ZConsParaData* zconsParaData = new ZConsParaData(); + zconsParaData->setID(ZCONSPARADATA_ID); + + for (int i = 0; i < nZConstraints; i++){ + tempParaItem.havingZPos = zconStamp[i]->haveZpos(); + tempParaItem.zPos = zconStamp[i]->getZpos(); + tempParaItem.zconsIndex = zconStamp[i]->getMolIndex(); + tempParaItem.kRatio = zconStamp[i]->getKratio(); + + zconsParaData->addItem(tempParaItem); + } + + //check the uniqueness of index + if(!zconsParaData->isIndexUnique()){ + sprintf(painCave.errMsg, + "ZConstraint Error: molIndex is not unique\n"); + painCave.isFatal = 1; + simError(); + } + + //sort the parameters by index of molecules + zconsParaData->sortByIndex(); + + //push data into siminfo, therefore, we can retrieve later + theInfo.addProperty(zconsParaData); +}