--- trunk/OOPSE/libmdtools/SimSetup.cpp 2003/08/01 16:18:13 661 +++ trunk/OOPSE/libmdtools/SimSetup.cpp 2003/11/10 21:50:36 859 @@ -1,10 +1,11 @@ #include -#include +#include #include -#include +#include #include - +#include #include "SimSetup.hpp" +#include "ReadWrite.hpp" #include "parse_me.h" #include "Integrator.hpp" #include "simError.h" @@ -20,15 +21,9 @@ #define NVT_ENS 1 #define NPTi_ENS 2 #define NPTf_ENS 3 -#define NPTim_ENS 4 -#define NPTfm_ENS 5 -#define NVEZCONS_ENS 6 -#define NVTZCONS_ENS 7 -#define NPTiZCONS_ENS 8 -#define NPTfZCONS_ENS 9 -#define NPTimZCONS_ENS 10 -#define NPTfmZCONS_ENS 11 +#define NPTxyz_ENS 4 + #define FF_DUFF 0 #define FF_LJ 1 #define FF_EAM 2 @@ -37,15 +32,16 @@ SimSetup::SimSetup(){ SimSetup::SimSetup(){ + initSuspend = false; 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 } @@ -55,54 +51,52 @@ void SimSetup::setSimInfo( SimInfo* the_info, int theN delete globals; } -void SimSetup::setSimInfo( SimInfo* the_info, int theNinfo ) { - info = the_info; - nInfo = theNinfo; - isInfoArray = 1; - } +void SimSetup::setSimInfo(SimInfo* the_info, int theNinfo){ + info = the_info; + nInfo = theNinfo; + isInfoArray = 1; + initSuspend = true; +} -void SimSetup::parseFile( char* fileName ){ - +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; - // gather all of the information from the Bass file - + gatherInfo(); // creation of complex system objects @@ -110,22 +104,26 @@ void SimSetup::createSim( void ){ sysObjectsCreation(); // check on the post processing info - + finalInfoCheck(); // initialize the system coordinates - initSystemCoords(); - + if ( !initSuspend ){ + initSystemCoords(); + if( !(globals->getUseInitTime()) ) + info[0].currentTime = 0.0; + } + // make the output filenames makeOutNames(); - + // make the integrator - + makeIntegrator(); - + #ifdef IS_MPI mpiSim->mpiRefresh(); #endif @@ -133,14 +131,11 @@ void SimSetup::createSim( void ){ // initialize the Fortran initFortran(); - - - } -void SimSetup::makeMolecules( void ){ - +void SimSetup::makeMolecules(void){ + int k; int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset; molInit molInfo; DirectionalAtom* dAtom; @@ -155,253 +150,244 @@ void SimSetup::makeMolecules( void ){ bend_set* theBends; torsion_set* theTorsions; - + //init the forceField paramters the_ff->readParams(); - + // init the atoms double ux, uy, uz, u, uSqr; - - atomOffset = 0; - excludeOffset = 0; - for(i=0; in_mol; i++){ - - stampID = the_molecules[i].getStampID(); - 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; + for (k = 0; k < nInfo; k++){ + the_ff->setSimInfo(&(info[k])); - molInfo.myAtoms = &the_atoms[atomOffset]; - molInfo.myExcludes = &the_excludes[excludeOffset]; - molInfo.myBonds = new Bond*[molInfo.nBonds]; - molInfo.myBends = new Bend*[molInfo.nBends]; - molInfo.myTorsions = new Torsion*[molInfo.nTorsions]; + atomOffset = 0; + excludeOffset = 0; + for (i = 0; i < info[k].n_mol; i++){ + stampID = info[k].molecules[i].getStampID(); - theBonds = new bond_pair[molInfo.nBonds]; - theBends = new bend_set[molInfo.nBends]; - theTorsions = new torsion_set[molInfo.nTorsions]; - - // make the Atoms - - for(j=0; jgetAtom( j ); - if( currentAtom->haveOrientation() ){ - - dAtom = new DirectionalAtom(j + atomOffset); - info->n_oriented++; - molInfo.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 ); - } - else{ - molInfo.myAtoms[j] = new GeneralAtom(j + atomOffset); - } - molInfo.myAtoms[j]->setType( currentAtom->getType() ); - + 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; + + 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]; + + 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; + + 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); + } + else{ + molInfo.myAtoms[j] = new GeneralAtom((j + atomOffset), + info[k].getConfiguration()); + } + molInfo.myAtoms[j]->setType(currentAtom->getType()); + #ifdef IS_MPI - - molInfo.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] ); - + + molInfo.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[j].a; - exJ = theBonds[j].b; + // 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; - // exclude_I must always be the smaller of the pair - if( exI > exJ ){ - tempEx = exI; - exI = exJ; - exJ = tempEx; - } + 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 = the_atoms[tempEx]->getGlobalIndex() + 1; - tempEx = exJ; - exJ = the_atoms[tempEx]->getGlobalIndex() + 1; - - the_excludes[j+excludeOffset]->setPair( exI, exJ ); + 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 - the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) ); + info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1)); #endif //is_mpi - } - excludeOffset += molInfo.nBonds; + } + excludeOffset += molInfo.nBonds; - //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 = currentBend->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 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(); - } - - 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; - } + //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; + + 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 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(); + } + + 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 ); + 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 - the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) ); + info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1)); #endif //is_mpi - } - excludeOffset += molInfo.nBends; + } + excludeOffset += molInfo.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; + 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; - // exclude_I must always be the smaller of the pair - if( exI > exJ ){ - tempEx = exI; - exI = exJ; - exJ = tempEx; - } + 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 ); + 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 - the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) ); + info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1)); #endif //is_mpi - } - excludeOffset += molInfo.nTorsions; + } + 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 ); + // 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); - the_molecules[i].initialize( molInfo ); + info[k].molecules[i].initialize(molInfo); - atomOffset += molInfo.nAtoms; - delete[] theBonds; - delete[] theBends; - delete[] theTorsions; + + atomOffset += molInfo.nAtoms; + delete[] theBonds; + delete[] theBends; + delete[] theTorsions; + } } #ifdef IS_MPI - sprintf( checkPointMsg, "all molecules initialized succesfully" ); + sprintf(checkPointMsg, "all molecules initialized succesfully"); MPIcheckPoint(); #endif // is_mpi // clean up the forcefield + the_ff->calcRcut(); the_ff->cleanMe(); - } -void SimSetup::initFromBass( void ){ - +void SimSetup::initFromBass(void){ int i, j, k; int n_cells; double cellx, celly, cellz; @@ -410,35 +396,41 @@ void SimSetup::initFromBass( void ){ int n_extra; int have_extra, done; - temp1 = (double)tot_nmol / 4.0; - temp2 = pow( temp1, ( 1.0 / 3.0 ) ); - temp3 = ceil( temp2 ); + double vel[3]; + vel[0] = 0.0; + vel[1] = 0.0; + vel[2] = 0.0; - have_extra =0; - if( temp2 < temp3 ){ // we have a non-complete lattice - have_extra =1; + temp1 = (double) tot_nmol / 4.0; + temp2 = pow(temp1, (1.0 / 3.0)); + temp3 = ceil(temp2); - n_cells = (int)temp3 - 1; - cellx = info->boxL[0] / temp3; - celly = info->boxL[1] / temp3; - cellz = info->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 ); + have_extra = 0; + if (temp2 < temp3){ + // we have a non-complete lattice + have_extra = 1; - if( n_per_extra > 4){ - sprintf( painCave.errMsg, - "SimSetup error. There has been an error in constructing" - " the non-complete lattice.\n" ); + 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(); } } else{ - n_cells = (int)temp3; - cellx = info->boxL[0] / temp3; - celly = info->boxL[1] / temp3; - cellz = info->boxL[2] / temp3; + 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; @@ -446,114 +438,95 @@ void SimSetup::initFromBass( void ){ 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++ ){ + 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, - j * celly, - k * cellz ); + makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * 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, - j * celly + 0.5 * celly, - k * cellz + 0.5 * cellz ); - - makeElement( i * cellx + 0.5 * cellx, - j * celly, - k * cellz + 0.5 * cellz ); + makeElement(i * cellx + 0.5 * cellx, j * celly, k * cellz + 0.5 * cellz); } } } - if( have_extra ){ + if (have_extra){ done = 0; int start_ndx; - for( i=0; i < (n_cells+1) && !done; i++ ){ - for( j=0; j < (n_cells+1) && !done; j++ ){ + 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; - if( i < n_cells ){ + for (k = start_ndx; k < (n_cells + 1) && !done; k++){ + makeElement(i * cellx, j * celly, k * cellz); + done = (current_mol >= tot_nmol); - if( j < n_cells ){ - start_ndx = n_cells; - } - else start_ndx = 0; - } - else start_ndx = 0; + if (!done && n_per_extra > 1){ + makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly, + k * cellz); + done = (current_mol >= tot_nmol); + } - for( k=start_ndx; k < (n_cells+1) && !done; k++ ){ + if (!done && n_per_extra > 2){ + makeElement(i * cellx, j * celly + 0.5 * celly, + k * cellz + 0.5 * cellz); + done = (current_mol >= tot_nmol); + } - makeElement( i * cellx, - j * celly, - k * cellz ); - done = ( current_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 ); - } - - if( !done && n_per_extra > 2){ - makeElement( i * cellx, - j * celly + 0.5 * celly, - k * cellz + 0.5 * cellz ); - done = ( current_mol >= tot_nmol ); - } - - if( !done && n_per_extra > 3){ - makeElement( i * cellx + 0.5 * cellx, - j * celly, - k * cellz + 0.5 * cellz ); - done = ( current_mol >= tot_nmol ); - } - } + 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; in_atoms; i++ ){ - info->atoms[i]->set_vx( 0.0 ); - info->atoms[i]->set_vy( 0.0 ); - info->atoms[i]->set_vz( 0.0 ); + for (i = 0; i < info[0].n_atoms; i++){ + info[0].atoms[i]->setVel(vel); } } -void SimSetup::makeElement( double x, double y, double z ){ - +void SimSetup::makeElement(double x, double y, double z){ int k; AtomStamp* current_atom; DirectionalAtom* dAtom; double rotMat[3][3]; + double pos[3]; - for( k=0; kgetNAtoms(); 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() ); + 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(); } - 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() ); + pos[0] = x + current_atom->getPosX(); + pos[1] = y + current_atom->getPosY(); + pos[2] = z + current_atom->getPosZ(); - if( the_atoms[current_atom_ndx]->isDirectional() ){ + info[0].atoms[current_atom_ndx]->setPos(pos); - dAtom = (DirectionalAtom *)the_atoms[current_atom_ndx]; + 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; @@ -567,7 +540,7 @@ void SimSetup::makeElement( double x, double y, double rotMat[2][1] = 0.0; rotMat[2][2] = 1.0; - dAtom->setA( rotMat ); + dAtom->setA(rotMat); } current_atom_ndx++; @@ -576,104 +549,107 @@ void SimSetup::makeElement( double x, double y, double current_mol++; current_comp_mol++; - if( current_comp_mol >= components_nmol[current_comp] ){ - + if (current_comp_mol >= components_nmol[current_comp]){ current_comp_mol = 0; current_comp++; } } -void SimSetup::gatherInfo( void ){ - int i,j,k; +void SimSetup::gatherInfo(void){ + int i; ensembleCase = -1; ffCase = -1; - // get the stamps and globals; - stamps = stamps; - globals = globals; - // set the easy ones first - info->target_temp = globals->getTargetTemp(); - info->dt = globals->getDt(); - info->run_time = globals->getRunTime(); + + 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(); // get the forceField - strcpy( force_field, globals->getForceField() ); + strcpy(force_field, globals->getForceField()); - if( !strcasecmp( force_field, "DUFF" )) ffCase = FF_DUFF; - else if( !strcasecmp( force_field, "LJ" )) ffCase = FF_LJ; - else if( !strcasecmp( force_field, "EAM" )) ffCase = FF_EAM; + if (!strcasecmp(force_field, "DUFF")){ + ffCase = FF_DUFF; + } + else if (!strcasecmp(force_field, "LJ")){ + ffCase = FF_LJ; + } + else if (!strcasecmp(force_field, "EAM")){ + ffCase = FF_EAM; + } else{ - sprintf( painCave.errMsg, - "SimSetup Error. Unrecognized force field -> %s\n", - force_field ); - painCave.isFatal = 1; - simError(); + sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n", + force_field); + painCave.isFatal = 1; + simError(); } - // get the ensemble + // get the ensemble - strcpy( ensemble, globals->getEnsemble() ); + 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") ) + 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 if( !strcasecmp( ensemble, "NVEZCONS")) ensembleCase = NVEZCONS_ENS; - else if( !strcasecmp( ensemble, "NVTZCONS")) ensembleCase = NVTZCONS_ENS; - else if( !strcasecmp( ensemble, "NPTiZCONS") || !strcasecmp( ensemble, "NPTZCONS")) - ensembleCase = NPTiZCONS_ENS; - else if( !strcasecmp( ensemble, "NPTfZCONS")) ensembleCase = NPTfZCONS_ENS; - else if( !strcasecmp( ensemble, "NPTimZCONS")) ensembleCase = NPTimZCONS_ENS; - else if( !strcasecmp( ensemble, "NPTfmZCONS")) ensembleCase = NPTfmZCONS_ENS; - + } + else if (!strcasecmp(ensemble, "NPTf")){ + ensembleCase = NPTf_ENS; + } + else if (!strcasecmp(ensemble, "NPTxyz")){ + ensembleCase = NPTxyz_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; + 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; } - strcpy( info->ensemble, ensemble ); - // get the mixing rule + for (i = 0; i < nInfo; i++){ + strcpy(info[i].ensemble, ensemble); - strcpy( info->mixingRule, globals->getMixingRule() ); - info->usePBC = globals->getPBC(); - - + // get the mixing rule + + strcpy(info[i].mixingRule, globals->getMixingRule()); + info[i].usePBC = globals->getPBC(); + } + // get the components and calculate the tot_nMol and indvidual n_mol - + the_components = globals->getComponents(); components_nmol = new int[n_components]; - if( !globals->haveNMol() ){ + if (!globals->haveNMol()){ // we don't have the total number of molecules, so we assume it is // given in each component 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(); + 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(); } tot_nmol += the_components[i]->getNMol(); @@ -681,341 +657,339 @@ void SimSetup::gatherInfo( void ){ } } 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" ); + 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(); } // set the status, sample, and thermal kick times - - if( globals->haveSampleTime() ){ - info->sampleTime = globals->getSampleTime(); - info->statusTime = info->sampleTime; - info->thermalTime = info->sampleTime; - } - else{ - info->sampleTime = globals->getRunTime(); - info->statusTime = info->sampleTime; - info->thermalTime = info->sampleTime; - } - if( globals->haveStatusTime() ){ - info->statusTime = globals->getStatusTime(); - } + 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; + } + else{ + info[i].sampleTime = globals->getRunTime(); + info[i].statusTime = info[i].sampleTime; + info[i].thermalTime = info[i].sampleTime; + } - if( globals->haveThermalTime() ){ - info->thermalTime = globals->getThermalTime(); - } + if (globals->haveStatusTime()){ + info[i].statusTime = globals->getStatusTime(); + } - // check for the temperature set flag + if (globals->haveThermalTime()){ + info[i].thermalTime = globals->getThermalTime(); + } - if( globals->haveTempSet() ) info->setTemp = globals->getTempSet(); + info[i].resetIntegrator = 0; + if( globals->haveResetTime() ){ + info[i].resetTime = globals->getResetTime(); + info[i].resetIntegrator = 1; + } - // get some of the tricky things that may still be in the globals + // check for the temperature set flag + + if (globals->haveTempSet()) + info[i].setTemp = globals->getTempSet(); - double boxVector[3]; - if( globals->haveBox() ){ - boxVector[0] = globals->getBox(); - boxVector[1] = globals->getBox(); - boxVector[2] = globals->getBox(); + // check for the extended State init + + info[i].useInitXSstate = globals->getUseInitXSstate(); + info[i].orthoTolerance = globals->getOrthoBoxTolerance(); - info->setBox( boxVector ); } - else if( globals->haveDensity() ){ + + //setup seed for random number generator + int seedValue; - double vol; - vol = (double)tot_nmol / globals->getDensity(); - boxVector[0] = pow( vol, ( 1.0 / 3.0 ) ); - boxVector[1] = boxVector[0]; - boxVector[2] = boxVector[0]; + if (globals->haveSeed()){ + seedValue = globals->getSeed(); - info->setBox( boxVector ); - } - else{ - if( !globals->haveBoxX() ){ - sprintf( painCave.errMsg, - "SimSetup error, no periodic BoxX size given.\n" ); - painCave.isFatal = 1; + if(seedValue / 1E9 == 0){ + sprintf(painCave.errMsg, + "Seed for sprng library should contain at least 9 digits\n" + "OOPSE will generate a seed for user\n"); + painCave.isFatal = 0; simError(); - } - boxVector[0] = globals->getBoxX(); - if( !globals->haveBoxY() ){ - sprintf( painCave.errMsg, - "SimSetup error, no periodic BoxY size given.\n" ); - painCave.isFatal = 1; - simError(); + //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(); + } + MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD); +#endif } - boxVector[1] = globals->getBoxY(); - - if( !globals->haveBoxZ() ){ - sprintf( painCave.errMsg, - "SimSetup error, no periodic BoxZ size given.\n" ); - painCave.isFatal = 1; - simError(); + }//end of if branch of globals->haveSeed() + else{ + +#ifndef IS_MPI + seedValue = make_sprng_seed(); +#else + if (worldRank == 0){ + seedValue = make_sprng_seed(); } - boxVector[2] = globals->getBoxZ(); + MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD); +#endif + }//end of globals->haveSeed() - info->setBox( boxVector ); + for (int i = 0; i < nInfo; i++){ + info[i].setSeed(seedValue); } - - #ifdef IS_MPI - strcpy( checkPointMsg, "Succesfully gathered all information from Bass\n" ); + strcpy(checkPointMsg, "Succesfully gathered all information from Bass\n"); MPIcheckPoint(); #endif // is_mpi - } -void SimSetup::finalInfoCheck( void ){ +void SimSetup::finalInfoCheck(void){ int index; int usesDipoles; - + int i; - // check electrostatic parameters - - index = 0; - usesDipoles = 0; - while( (index < info->n_atoms) && !usesDipoles ){ - usesDipoles = ((info->atoms)[index])->hasDipole(); - index++; - } - + for (i = 0; i < nInfo; i++){ + // check electrostatic parameters + + index = 0; + usesDipoles = 0; + while ((index < info[i].n_atoms) && !usesDipoles){ + usesDipoles = (info[i].atoms[index])->hasDipole(); + index++; + } + #ifdef IS_MPI - int myUse = usesDipoles; - MPI_Allreduce( &myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD ); + int myUse = usesDipoles; + MPI_Allreduce(&myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); #endif //is_mpi - double theEcr, theEst; + double theEcr, theEst; - if (globals->getUseRF() ) { - info->useReactionField = 1; - - 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->boxL[0]; - if (info->boxL[1] <= smallest) smallest = info->boxL[1]; - if (info->boxL[2] <= smallest) smallest = info->boxL[2]; - theEcr = 0.5 * smallest; - } else { - theEcr = globals->getECR(); - } + if (globals->getUseRF()){ + info[i].useReactionField = 1; - 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(); - } + if (!globals->haveECR()){ + sprintf(painCave.errMsg, + "SimSetup Warning: using default value of 15.0 angstroms" + "box length for the electrostaticCutoffRadius.\n"); + painCave.isFatal = 0; + simError(); + theEcr = 15.0; + } + else{ + theEcr = globals->getECR(); + } - info->setEcr( theEcr, theEst ); - - 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->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->boxL[0]; - if (info->boxL[1] <= smallest) smallest = info->boxL[1]; - if (info->boxL[2] <= smallest) smallest = info->boxL[2]; - theEcr = 0.5 * smallest; - } else { - theEcr = globals->getECR(); + 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; } - - 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(); + else{ + theEst = globals->getEST(); } - info->setEcr( theEcr, theEst ); - } - } + info[i].setDefaultEcr(theEcr, theEst); + 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 15.0 angstroms" + "box length for the electrostaticCutoffRadius.\n"); + painCave.isFatal = 0; + simError(); + theEcr = 15.0; + } + else{ + theEcr = globals->getECR(); + } + + 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(); + } + + info[i].setDefaultEcr(theEcr, theEst); + } + } + } #ifdef IS_MPI - strcpy( checkPointMsg, "post processing checks out" ); + strcpy(checkPointMsg, "post processing checks out"); MPIcheckPoint(); #endif // is_mpi - } + +void SimSetup::initSystemCoords(void){ + int i; -void SimSetup::initSystemCoords( void ){ + char* inName; - if( globals->haveInitialConfig() ){ - - InitializeFromFile* fileInit; + (info[0].getConfiguration())->createArrays(info[0].n_atoms); + + for (i = 0; i < info[0].n_atoms; i++) + info[0].atoms[i]->setCoords(); + + if (globals->haveInitialConfig()){ + InitializeFromFile* fileInit; #ifdef IS_MPI // is_mpi - if( worldRank == 0 ){ + if (worldRank == 0){ #endif //is_mpi - fileInit = new InitializeFromFile( globals->getInitialConfig() ); + inName = globals->getInitialConfig(); + fileInit = new InitializeFromFile(inName); #ifdef IS_MPI - }else fileInit = new InitializeFromFile( NULL ); + } + else + fileInit = new InitializeFromFile(NULL); #endif - fileInit->readInit( info ); // default velocities on + fileInit->readInit(info); // default velocities on - delete fileInit; - } - else{ + delete fileInit; + } + else{ + + // no init from bass + + sprintf(painCave.errMsg, + "Cannot intialize a simulation without an initial configuration file.\n"); + painCave.isFatal = 1;; + simError(); + + } -#ifdef IS_MPI - - // no init from bass - - sprintf( painCave.errMsg, - "Cannot intialize a parallel simulation without an initial configuration file.\n" ); - painCave.isFatal; - simError(); - -#else - - initFromBass(); - - -#endif - } - #ifdef IS_MPI - strcpy( checkPointMsg, "Successfully read in the initial configuration" ); + strcpy(checkPointMsg, "Successfully read in the initial configuration"); MPIcheckPoint(); #endif // is_mpi - } -void SimSetup::makeOutNames( void ){ +void SimSetup::makeOutNames(void){ + int k; + + for (k = 0; k < nInfo; k++){ #ifdef IS_MPI - if( worldRank == 0 ){ + if (worldRank == 0){ #endif // is_mpi - - if( globals->haveFinalConfig() ){ - strcpy( info->finalName, globals->getFinalConfig() ); - } - else{ - strcpy( info->finalName, inFileName ); - char* endTest; - int nameLength = strlen( info->finalName ); - endTest = &(info->finalName[nameLength - 5]); - if( !strcmp( endTest, ".bass" ) ){ - strcpy( endTest, ".eor" ); + + if (globals->haveFinalConfig()){ + strcpy(info[k].finalName, globals->getFinalConfig()); } - else if( !strcmp( endTest, ".BASS" ) ){ - strcpy( endTest, ".eor" ); - } else{ - endTest = &(info->finalName[nameLength - 4]); - if( !strcmp( endTest, ".bss" ) ){ - strcpy( endTest, ".eor" ); - } - else if( !strcmp( endTest, ".mdl" ) ){ - strcpy( endTest, ".eor" ); - } - else{ - strcat( info->finalName, ".eor" ); - } - } - } - - // make the sample and status out names - - strcpy( info->sampleName, inFileName ); - char* endTest; - int nameLength = strlen( info->sampleName ); - endTest = &(info->sampleName[nameLength - 5]); - if( !strcmp( endTest, ".bass" ) ){ - strcpy( endTest, ".dump" ); - } - else if( !strcmp( endTest, ".BASS" ) ){ - strcpy( endTest, ".dump" ); - } - else{ - endTest = &(info->sampleName[nameLength - 4]); - if( !strcmp( endTest, ".bss" ) ){ - strcpy( endTest, ".dump" ); + 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"); + } + } } - else if( !strcmp( endTest, ".mdl" ) ){ - strcpy( endTest, ".dump" ); + + // make the sample and status out names + + 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{ - strcat( info->sampleName, ".dump" ); + 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"); + } } - } - - strcpy( info->statusName, inFileName ); - nameLength = strlen( info->statusName ); - endTest = &(info->statusName[nameLength - 5]); - if( !strcmp( endTest, ".bass" ) ){ - strcpy( endTest, ".stat" ); - } - else if( !strcmp( endTest, ".BASS" ) ){ - strcpy( endTest, ".stat" ); - } - else{ - endTest = &(info->statusName[nameLength - 4]); - if( !strcmp( endTest, ".bss" ) ){ - strcpy( endTest, ".stat" ); + + 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, ".mdl" ) ){ - strcpy( endTest, ".stat" ); + else if (!strcmp(endTest, ".BASS")){ + strcpy(endTest, ".stat"); } else{ - strcat( info->statusName, ".stat" ); + 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 + } +#endif // is_mpi + } } -void SimSetup::sysObjectsCreation( void ){ +void SimSetup::sysObjectsCreation(void){ + int i, k; - int i; - // create the forceField createFF(); @@ -1030,156 +1004,151 @@ void SimSetup::sysObjectsCreation( void ){ #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(); - info->identArray = new int[info->n_atoms]; - for(i=0; in_atoms; i++){ - info->identArray[i] = the_atoms[i]->getIdent(); - } - - + 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(); + } + } } -void SimSetup::createFF( void ){ +void SimSetup::createFF(void){ + switch (ffCase){ + case FF_DUFF: + the_ff = new DUFF(); + break; - switch( ffCase ){ + case FF_LJ: + the_ff = new LJFF(); + break; - case FF_DUFF: - the_ff = new DUFF(); - break; + case FF_EAM: + the_ff = new EAM_FF(); + break; - case FF_LJ: - the_ff = new LJFF(); - break; - - case FF_EAM: - the_ff = new EAM_FF(); - break; - - default: - sprintf( painCave.errMsg, - "SimSetup Error. Unrecognized force field in case statement.\n"); - painCave.isFatal = 1; - simError(); + default: + sprintf(painCave.errMsg, + "SimSetup Error. Unrecognized force field in case statement.\n"); + painCave.isFatal = 1; + simError(); } #ifdef IS_MPI - strcpy( checkPointMsg, "ForceField creation successful" ); + strcpy(checkPointMsg, "ForceField creation successful"); MPIcheckPoint(); #endif // is_mpi - } -void SimSetup::compList( void ){ - +void SimSetup::compList(void){ int i; + char* id; + LinkedMolStamp* headStamp = new LinkedMolStamp(); + LinkedMolStamp* currentStamp = NULL; + comp_stamps = new MoleculeStamp * [n_components]; - 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 - info->nComponents = n_components; - info->componentsNmol = components_nmol; - info->compStamps = comp_stamps; - info->headStamp = new LinkedMolStamp(); - - char* id; - LinkedMolStamp* headStamp = info->headStamp; - LinkedMolStamp* currentStamp = NULL; - for( i=0; igetType(); 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 ){ - + 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(); + + 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 ); + + headStamp->add(currentStamp); + comp_stamps[i] = headStamp->match(id); } } #ifdef IS_MPI - strcpy( checkPointMsg, "Component stamps successfully extracted\n" ); + strcpy(checkPointMsg, "Component stamps successfully extracted\n"); MPIcheckPoint(); #endif // is_mpi - - } -void SimSetup::calcSysValues( void ){ - int i, j, k; +void SimSetup::calcSysValues(void){ + int i; + int* molMembershipArray; 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(); + 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(); } tot_SRI = tot_bonds + tot_bends + tot_torsions; + molMembershipArray = new int[tot_atoms]; - info->n_atoms = tot_atoms; - info->n_bonds = tot_bonds; - info->n_bends = tot_bends; - info->n_torsions = tot_torsions; - info->n_SRI = tot_SRI; - info->n_mol = tot_nmol; - - info->molMembershipArray = new int[tot_atoms]; + 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; + + info[i].molMembershipArray = molMembershipArray; + } } - #ifdef IS_MPI -void SimSetup::mpiMolDivide( void ){ - +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 ); - + 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; @@ -1189,584 +1158,444 @@ void SimSetup::mpiMolDivide( void ){ globalAtomIndex = 0; - for( i=0; igetNAtoms(); - local_bonds += comp_stamps[i]->getNBonds(); - local_bends += comp_stamps[i]->getNBends(); - local_torsions += comp_stamps[i]->getNTorsions(); - localMol++; + 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->molMembershipArray[globalAtomIndex] = allMol; + for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){ + info[0].molMembershipArray[globalAtomIndex] = allMol; globalAtomIndex++; } - allMol++; + allMol++; } } local_SRI = local_bonds + local_bends + local_torsions; - - info->n_atoms = mpiSim->getMyNlocal(); - - if( local_atoms != info->n_atoms ){ - sprintf( painCave.errMsg, - "SimSetup error: mpiSim's localAtom (%d) and SimSetup's" - " localAtom (%d) are not equal.\n", - info->n_atoms, - local_atoms ); + + info[0].n_atoms = mpiSim->getMyNlocal(); + + 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->n_bonds = local_bonds; - info->n_bends = local_bends; - info->n_torsions = local_torsions; - info->n_SRI = local_SRI; - info->n_mol = localMol; + 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." ); + strcpy(checkPointMsg, "Passed nlocal consistency check."); MPIcheckPoint(); } - + #endif // is_mpi -void SimSetup::makeSysArrays( void ){ - int i, j, k; +void SimSetup::makeSysArrays(void){ + +#ifndef IS_MPI + int k, j; +#endif // is_mpi + int i, l; + Atom** the_atoms; + Molecule* the_molecules; + Exclude** the_excludes; - // create the atom and short range interaction arrays - Atom::createArrays(info->n_atoms); - the_atoms = new Atom*[info->n_atoms]; - the_molecules = new Molecule[info->n_mol]; - int molIndex; + for (l = 0; l < nInfo; l++){ + // create the atom and short range interaction arrays - // initialize the molecule's stampID's + the_atoms = new Atom * [info[l].n_atoms]; + the_molecules = new Molecule[info[l].n_mol]; + int molIndex; + // initialize the molecule's stampID's + #ifdef IS_MPI - - molIndex = 0; - for(i=0; igetTotNmol(); i++){ - - if(mol2proc[i] == worldRank ){ - the_molecules[molIndex].setStampID( molCompType[i] ); - the_molecules[molIndex].setMyIndex( molIndex ); - the_molecules[molIndex].setGlobalIndex( i ); - molIndex++; + + 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++; + } } - } #else // is_mpi - - molIndex = 0; - globalAtomIndex = 0; - for(i=0; igetNAtoms(); k++) { - info->molMembershipArray[globalAtomIndex] = molIndex; - globalAtomIndex++; + + 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++; } - molIndex++; } - } - + #endif // is_mpi - if( info->n_SRI ){ - - Exclude::createArray(info->n_SRI); - the_excludes = new Exclude*[info->n_SRI]; - for( int ex=0; exn_SRI; ex++) the_excludes[ex] = new Exclude(ex); - info->globalExcludes = new int; - info->n_exclude = info->n_SRI; - } - else{ - - Exclude::createArray( 1 ); - the_excludes = new Exclude*; - the_excludes[0] = new Exclude(0); - the_excludes[0]->setPair( 0,0 ); - info->globalExcludes = new int; - info->globalExcludes[0] = 0; - info->n_exclude = 0; - } + 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 + // set the arrays into the SimInfo object - info->atoms = the_atoms; - info->molecules = the_molecules; - info->nGlobalExcludes = 0; - info->excludes = the_excludes; + info[l].atoms = the_atoms; + info[l].molecules = the_molecules; + info[l].nGlobalExcludes = 0; + info[l].excludes = the_excludes; - the_ff->setSimInfo( info ); - + the_ff->setSimInfo(info); + } } -void SimSetup::makeIntegrator( void ){ +void SimSetup::makeIntegrator(void){ + int k; - NVT* myNVT = NULL; - NPTi* myNPTi = NULL; - NPTf* myNPTf = NULL; - NPTim* myNPTim = NULL; - NPTfm* myNPTfm = NULL; - ZConstraint >* myNVEZCons = NULL; - ZConstraint >* myNVTZCons = NULL; - ZConstraint >* myNPTiZCons = NULL; - ZConstraint >* myNPTfZCons = NULL; - ZConstraint >* myNPTimZCons = NULL; - ZConstraint >* myNPTfmZCons = NULL; - - switch( ensembleCase ){ + NVE* myNVE = NULL; + NVT* myNVT = NULL; + NPTi >* myNPTi = NULL; + NPTf >* myNPTf = NULL; + NPTxyz >* myNPTxyz = NULL; + + for (k = 0; k < nInfo; k++){ + switch (ensembleCase){ + case NVE_ENS: + if (globals->haveZconstraints()){ + setupZConstraint(info[k]); + myNVE = new ZConstraint >(&(info[k]), the_ff); + } + else{ + myNVE = new NVE(&(info[k]), the_ff); + } + + info->the_integrator = myNVE; + break; - case NVE_ENS: - new NVE( info, the_ff ); - break; - - case NVT_ENS: - myNVT = new NVT( info, the_ff ); - myNVT->setTargetTemp(globals->getTargetTemp()); + case NVT_ENS: + if (globals->haveZconstraints()){ + setupZConstraint(info[k]); + myNVT = new ZConstraint >(&(info[k]), the_ff); + } + else + myNVT = new NVT(&(info[k]), the_ff); - if (globals->haveTauThermostat()) - myNVT->setTauThermostat(globals->getTauThermostat()); + myNVT->setTargetTemp(globals->getTargetTemp()); - else { - sprintf( painCave.errMsg, - "SimSetup error: If you use the NVT\n" - " ensemble, you must set tauThermostat.\n"); - painCave.isFatal = 1; - simError(); - } - break; + 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(); + } - case NPTi_ENS: - myNPTi = new NPTi( info, the_ff ); - myNPTi->setTargetTemp( globals->getTargetTemp() ); + info->the_integrator = myNVT; + break; - 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(); - } + case NPTi_ENS: + if (globals->haveZconstraints()){ + setupZConstraint(info[k]); + myNPTi = new ZConstraint > >(&(info[k]), the_ff); + } + else + myNPTi = new NPTi >(&(info[k]), the_ff); - 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; + myNPTi->setTargetTemp(globals->getTargetTemp()); - case NPTf_ENS: - myNPTf = new NPTf( info, the_ff ); - myNPTf->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->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()) + 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->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()) + 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(); + } - 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: - myNPTim = new NPTim( info, the_ff ); - myNPTim->setTargetTemp( globals->getTargetTemp()); + info->the_integrator = myNPTi; + break; - 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(); - } + case NPTf_ENS: + if (globals->haveZconstraints()){ + setupZConstraint(info[k]); + myNPTf = new ZConstraint > >(&(info[k]), the_ff); + } + else + myNPTf = new NPTf >(&(info[k]), the_ff); - 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; + myNPTf->setTargetTemp(globals->getTargetTemp()); - case NPTfm_ENS: - myNPTfm = new NPTfm( info, the_ff ); - myNPTfm->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->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->haveTauThermostat()) + myNPTf->setTauThermostat(globals->getTauThermostat()); - 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; - - case NVEZCONS_ENS: + 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()); - //setup index of z-constraint molecules, z-constraint sampel time - //and z-constraint force output name. These parameter should be known - //before constructing the z-constraint integrator - setupZConstraint(); - - myNVEZCons = new ZConstraint >( info, the_ff ); - - break; - - - case NVTZCONS_ENS: - - setupZConstraint(); - - myNVTZCons = new ZConstraint >( info, the_ff ); - myNVTZCons->setTargetTemp(globals->getTargetTemp()); + else{ + sprintf(painCave.errMsg, + "SimSetup error: If you use an NPT\n" + " ensemble, you must set tauBarostat.\n"); + painCave.isFatal = 1; + simError(); + } - if (globals->haveTauThermostat()) - myNVTZCons->setTauThermostat(globals->getTauThermostat()); + info->the_integrator = myNPTf; + break; - else { - sprintf( painCave.errMsg, - "SimSetup error: If you use the NVT\n" - " ensemble, you must set tauThermostat.\n"); - painCave.isFatal = 1; - simError(); - } - break; - - case NPTiZCONS_ENS: - - setupZConstraint(); - - myNPTiZCons = new ZConstraint >( info, the_ff ); - myNPTiZCons->setTargetTemp( globals->getTargetTemp() ); + case NPTxyz_ENS: + if (globals->haveZconstraints()){ + setupZConstraint(info[k]); + myNPTxyz = new ZConstraint > >(&(info[k]), the_ff); + } + else + myNPTxyz = new NPTxyz >(&(info[k]), the_ff); - if (globals->haveTargetPressure()) - myNPTiZCons->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() ) - myNPTiZCons->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(); - } + myNPTxyz->setTargetTemp(globals->getTargetTemp()); - if( globals->haveTauBarostat() ) - myNPTiZCons->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 NPTfZCONS_ENS: - - setupZConstraint(); - - myNPTfZCons = new ZConstraint >( info, the_ff ); - myNPTfZCons->setTargetTemp( globals->getTargetTemp()); + if (globals->haveTargetPressure()) + myNPTxyz->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->haveTargetPressure()) - myNPTfZCons->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()) + myNPTxyz->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->haveTauThermostat() ) - myNPTfZCons->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()) + myNPTxyz->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(); + } - if( globals->haveTauBarostat() ) - myNPTfZCons->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 NPTimZCONS_ENS: - - setupZConstraint(); - - myNPTimZCons = new ZConstraint >( info, the_ff ); - myNPTimZCons->setTargetTemp( globals->getTargetTemp()); + info->the_integrator = myNPTxyz; + break; - if (globals->haveTargetPressure()) - myNPTimZCons->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(); + default: + sprintf(painCave.errMsg, + "SimSetup Error. Unrecognized ensemble in case statement.\n"); + painCave.isFatal = 1; + simError(); } - - if( globals->haveTauThermostat() ) - myNPTimZCons->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() ) - myNPTimZCons->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 NPTfmZCONS_ENS: - - setupZConstraint(); - - myNPTfmZCons = new ZConstraint >( info, the_ff ); - myNPTfmZCons->setTargetTemp( globals->getTargetTemp()); - - if (globals->haveTargetPressure()) - myNPTfmZCons->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() ) - myNPTfmZCons->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() ) - myNPTfmZCons->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 ){ +void SimSetup::initFortran(void){ + info[0].refreshSim(); - info->refreshSim(); - - if( !strcmp( info->mixingRule, "standard") ){ - the_ff->initForceField( LB_MIXING_RULE ); + if (!strcmp(info[0].mixingRule, "standard")){ + the_ff->initForceField(LB_MIXING_RULE); } - else if( !strcmp( info->mixingRule, "explicit") ){ - the_ff->initForceField( EXPLICIT_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->mixingRule ); + 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." ); + strcpy(checkPointMsg, "Successfully intialized the mixingRule for Fortran."); MPIcheckPoint(); #endif // is_mpi - } -void SimSetup::setupZConstraint() -{ - if(globals->haveZConsTime()){ - - //add sample time of z-constraint into SimInfo's property list - DoubleData* zconsTimeProp = new DoubleData(); - zconsTimeProp->setID("zconstime"); - zconsTimeProp->setData(globals->getZConsTime()); - info->addProperty(zconsTimeProp); +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"); + 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); } - - if(globals->haveIndexOfAllZConsMols()){ - - //add index of z-constraint molecules into SimInfo's property list - vector tempIndex = globals->getIndexOfAllZConsMols(); - - //sort the index - sort(tempIndex.begin(), tempIndex.end()); - - IndexData* zconsIndex = new IndexData(); - zconsIndex->setID("zconsindex"); - zconsIndex->setIndexData(tempIndex); - info->addProperty(zconsIndex); + theInfo.addProperty(zconsTol); + + //set Force Subtraction Policy + StringData* zconsForcePolicy = new StringData(); + zconsForcePolicy->setID(ZCONSFORCEPOLICY_ID); + + if (globals->haveZconsForcePolicy()){ + zconsForcePolicy->setData(globals->getZconsForcePolicy()); } else{ - sprintf( painCave.errMsg, - "SimSetup error: If you use an ZConstraint\n" - " , you must set index of z-constraint molecules.\n"); - painCave.isFatal = 1; - simError(); - + sprintf(painCave.errMsg, + "ZConstraint Warning: User does not set force Subtraction 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(info->finalName); - + + string zconsOutput(theInfo.finalName); + zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz"; - + StringData* zconsFilename = new StringData(); - zconsFilename->setID("zconsfilename"); + zconsFilename->setID(ZCONSFILENAME_ID); zconsFilename->setData(zconsOutput); - info->addProperty(zconsFilename); + 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); }