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tim |
658 |
#include <algorithm> |
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mmeineke |
377 |
#include <cstdlib> |
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#include <iostream> |
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#include <cmath> |
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tim |
658 |
#include <string> |
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mmeineke |
377 |
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#include "SimSetup.hpp" |
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#include "parse_me.h" |
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#include "Integrator.hpp" |
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#include "simError.h" |
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#ifdef IS_MPI |
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#include "mpiBASS.h" |
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#include "mpiSimulation.hpp" |
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#endif |
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mmeineke |
557 |
// some defines for ensemble and Forcefield cases |
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tim |
660 |
#define NVE_ENS 0 |
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#define NVT_ENS 1 |
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#define NPTi_ENS 2 |
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#define NPTf_ENS 3 |
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#define NPTim_ENS 4 |
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#define NPTfm_ENS 5 |
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#define NVEZCONS_ENS 6 |
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#define NVTZCONS_ENS 7 |
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#define NPTiZCONS_ENS 8 |
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#define NPTfZCONS_ENS 9 |
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#define NPTimZCONS_ENS 10 |
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#define NPTfmZCONS_ENS 11 |
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mmeineke |
557 |
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#define FF_DUFF 0 |
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#define FF_LJ 1 |
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chuckv |
653 |
#define FF_EAM 2 |
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mmeineke |
557 |
|
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tim |
658 |
using namespace std; |
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mmeineke |
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SimSetup::SimSetup(){ |
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mmeineke |
656 |
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isInfoArray = 0; |
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nInfo = 1; |
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mmeineke |
377 |
stamps = new MakeStamps(); |
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globals = new Globals(); |
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mmeineke |
656 |
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mmeineke |
377 |
#ifdef IS_MPI |
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strcpy( checkPointMsg, "SimSetup creation successful" ); |
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MPIcheckPoint(); |
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#endif // IS_MPI |
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} |
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SimSetup::~SimSetup(){ |
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delete stamps; |
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delete globals; |
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} |
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mmeineke |
656 |
void SimSetup::setSimInfo( SimInfo* the_info, int theNinfo ) { |
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info = the_info; |
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nInfo = theNinfo; |
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isInfoArray = 1; |
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} |
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mmeineke |
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void SimSetup::parseFile( char* fileName ){ |
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#ifdef IS_MPI |
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if( worldRank == 0 ){ |
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#endif // is_mpi |
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inFileName = fileName; |
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set_interface_stamps( stamps, globals ); |
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#ifdef IS_MPI |
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mpiEventInit(); |
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#endif |
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yacc_BASS( fileName ); |
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#ifdef IS_MPI |
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throwMPIEvent(NULL); |
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} |
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else receiveParse(); |
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#endif |
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} |
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#ifdef IS_MPI |
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void SimSetup::receiveParse(void){ |
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set_interface_stamps( stamps, globals ); |
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mpiEventInit(); |
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MPIcheckPoint(); |
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mpiEventLoop(); |
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} |
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#endif // is_mpi |
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void SimSetup::createSim( void ){ |
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gezelter |
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int i, j, k, globalAtomIndex; |
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mmeineke |
557 |
|
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mmeineke |
614 |
// gather all of the information from the Bass file |
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mmeineke |
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|
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mmeineke |
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gatherInfo(); |
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mmeineke |
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|
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mmeineke |
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// creation of complex system objects |
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mmeineke |
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|
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mmeineke |
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sysObjectsCreation(); |
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mmeineke |
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|
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mmeineke |
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// check on the post processing info |
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gezelter |
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|
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mmeineke |
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finalInfoCheck(); |
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mmeineke |
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|
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mmeineke |
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// initialize the system coordinates |
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mmeineke |
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mmeineke |
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initSystemCoords(); |
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mmeineke |
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mmeineke |
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// make the output filenames |
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mmeineke |
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mmeineke |
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makeOutNames(); |
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mmeineke |
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|
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mmeineke |
555 |
// make the integrator |
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mmeineke |
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|
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mmeineke |
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makeIntegrator(); |
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mmeineke |
561 |
|
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chuckv |
432 |
#ifdef IS_MPI |
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mpiSim->mpiRefresh(); |
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#endif |
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mmeineke |
377 |
|
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chuckv |
432 |
// initialize the Fortran |
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mmeineke |
377 |
|
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mmeineke |
616 |
initFortran(); |
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chuckv |
432 |
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mmeineke |
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} |
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mmeineke |
407 |
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void SimSetup::makeMolecules( void ){ |
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mmeineke |
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int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset; |
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mmeineke |
616 |
molInit molInfo; |
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mmeineke |
407 |
DirectionalAtom* dAtom; |
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mmeineke |
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LinkedAssign* extras; |
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LinkedAssign* current_extra; |
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mmeineke |
407 |
AtomStamp* currentAtom; |
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BondStamp* currentBond; |
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BendStamp* currentBend; |
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TorsionStamp* currentTorsion; |
153 |
mmeineke |
427 |
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bond_pair* theBonds; |
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bend_set* theBends; |
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torsion_set* theTorsions; |
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158 |
mmeineke |
407 |
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//init the forceField paramters |
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the_ff->readParams(); |
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164 |
mmeineke |
427 |
// init the atoms |
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mmeineke |
407 |
|
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mmeineke |
427 |
double ux, uy, uz, u, uSqr; |
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168 |
mmeineke |
407 |
atomOffset = 0; |
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mmeineke |
412 |
excludeOffset = 0; |
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mmeineke |
614 |
for(i=0; i<info->n_mol; i++){ |
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mmeineke |
407 |
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stampID = the_molecules[i].getStampID(); |
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mmeineke |
616 |
molInfo.nAtoms = comp_stamps[stampID]->getNAtoms(); |
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molInfo.nBonds = comp_stamps[stampID]->getNBonds(); |
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molInfo.nBends = comp_stamps[stampID]->getNBends(); |
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molInfo.nTorsions = comp_stamps[stampID]->getNTorsions(); |
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molInfo.nExcludes = molInfo.nBonds + molInfo.nBends + molInfo.nTorsions; |
179 |
mmeineke |
412 |
|
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mmeineke |
616 |
molInfo.myAtoms = &the_atoms[atomOffset]; |
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molInfo.myExcludes = &the_excludes[excludeOffset]; |
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molInfo.myBonds = new Bond*[molInfo.nBonds]; |
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molInfo.myBends = new Bend*[molInfo.nBends]; |
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molInfo.myTorsions = new Torsion*[molInfo.nTorsions]; |
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mmeineke |
407 |
|
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mmeineke |
616 |
theBonds = new bond_pair[molInfo.nBonds]; |
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theBends = new bend_set[molInfo.nBends]; |
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theTorsions = new torsion_set[molInfo.nTorsions]; |
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mmeineke |
407 |
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// make the Atoms |
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mmeineke |
616 |
for(j=0; j<molInfo.nAtoms; j++){ |
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mmeineke |
407 |
|
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mmeineke |
427 |
currentAtom = comp_stamps[stampID]->getAtom( j ); |
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mmeineke |
407 |
if( currentAtom->haveOrientation() ){ |
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dAtom = new DirectionalAtom(j + atomOffset); |
198 |
mmeineke |
614 |
info->n_oriented++; |
199 |
mmeineke |
616 |
molInfo.myAtoms[j] = dAtom; |
200 |
mmeineke |
407 |
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ux = currentAtom->getOrntX(); |
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uy = currentAtom->getOrntY(); |
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uz = currentAtom->getOrntZ(); |
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uSqr = (ux * ux) + (uy * uy) + (uz * uz); |
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u = sqrt( uSqr ); |
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ux = ux / u; |
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uy = uy / u; |
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uz = uz / u; |
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dAtom->setSUx( ux ); |
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dAtom->setSUy( uy ); |
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dAtom->setSUz( uz ); |
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} |
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else{ |
217 |
mmeineke |
616 |
molInfo.myAtoms[j] = new GeneralAtom(j + atomOffset); |
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mmeineke |
407 |
} |
219 |
mmeineke |
616 |
molInfo.myAtoms[j]->setType( currentAtom->getType() ); |
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mmeineke |
407 |
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#ifdef IS_MPI |
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mmeineke |
616 |
molInfo.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] ); |
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mmeineke |
407 |
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#endif // is_mpi |
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} |
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// make the bonds |
229 |
mmeineke |
616 |
for(j=0; j<molInfo.nBonds; j++){ |
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mmeineke |
407 |
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currentBond = comp_stamps[stampID]->getBond( j ); |
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theBonds[j].a = currentBond->getA() + atomOffset; |
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theBonds[j].b = currentBond->getB() + atomOffset; |
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235 |
mmeineke |
435 |
exI = theBonds[j].a; |
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exJ = theBonds[j].b; |
237 |
mmeineke |
407 |
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// exclude_I must always be the smaller of the pair |
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if( exI > exJ ){ |
240 |
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tempEx = exI; |
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exI = exJ; |
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exJ = tempEx; |
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} |
244 |
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#ifdef IS_MPI |
245 |
mmeineke |
412 |
tempEx = exI; |
246 |
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exI = the_atoms[tempEx]->getGlobalIndex() + 1; |
247 |
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tempEx = exJ; |
248 |
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exJ = the_atoms[tempEx]->getGlobalIndex() + 1; |
249 |
mmeineke |
407 |
|
250 |
mmeineke |
412 |
the_excludes[j+excludeOffset]->setPair( exI, exJ ); |
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#else // isn't MPI |
252 |
mmeineke |
435 |
|
253 |
mmeineke |
412 |
the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) ); |
254 |
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#endif //is_mpi |
255 |
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} |
256 |
mmeineke |
616 |
excludeOffset += molInfo.nBonds; |
257 |
mmeineke |
412 |
|
258 |
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//make the bends |
259 |
mmeineke |
616 |
for(j=0; j<molInfo.nBends; j++){ |
260 |
mmeineke |
407 |
|
261 |
mmeineke |
412 |
currentBend = comp_stamps[stampID]->getBend( j ); |
262 |
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theBends[j].a = currentBend->getA() + atomOffset; |
263 |
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theBends[j].b = currentBend->getB() + atomOffset; |
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theBends[j].c = currentBend->getC() + atomOffset; |
265 |
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266 |
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if( currentBend->haveExtras() ){ |
267 |
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268 |
mmeineke |
427 |
extras = currentBend->getExtras(); |
269 |
mmeineke |
412 |
current_extra = extras; |
270 |
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271 |
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while( current_extra != NULL ){ |
272 |
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if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){ |
273 |
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274 |
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switch( current_extra->getType() ){ |
275 |
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276 |
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case 0: |
277 |
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theBends[j].ghost = |
278 |
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current_extra->getInt() + atomOffset; |
279 |
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theBends[j].isGhost = 1; |
280 |
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break; |
281 |
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282 |
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case 1: |
283 |
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theBends[j].ghost = |
284 |
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(int)current_extra->getDouble() + atomOffset; |
285 |
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theBends[j].isGhost = 1; |
286 |
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break; |
287 |
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288 |
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default: |
289 |
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sprintf( painCave.errMsg, |
290 |
chuckv |
434 |
"SimSetup Error: ghostVectorSource was neither a " |
291 |
mmeineke |
412 |
"double nor an int.\n" |
292 |
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"-->Bend[%d] in %s\n", |
293 |
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j, comp_stamps[stampID]->getID() ); |
294 |
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painCave.isFatal = 1; |
295 |
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simError(); |
296 |
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} |
297 |
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} |
298 |
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299 |
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else{ |
300 |
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301 |
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sprintf( painCave.errMsg, |
302 |
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"SimSetup Error: unhandled bend assignment:\n" |
303 |
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" -->%s in Bend[%d] in %s\n", |
304 |
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current_extra->getlhs(), |
305 |
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j, comp_stamps[stampID]->getID() ); |
306 |
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painCave.isFatal = 1; |
307 |
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simError(); |
308 |
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} |
309 |
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310 |
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current_extra = current_extra->getNext(); |
311 |
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} |
312 |
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} |
313 |
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314 |
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if( !theBends[j].isGhost ){ |
315 |
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316 |
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exI = theBends[j].a; |
317 |
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exJ = theBends[j].c; |
318 |
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} |
319 |
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else{ |
320 |
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321 |
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exI = theBends[j].a; |
322 |
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exJ = theBends[j].b; |
323 |
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} |
324 |
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325 |
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// exclude_I must always be the smaller of the pair |
326 |
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if( exI > exJ ){ |
327 |
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tempEx = exI; |
328 |
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exI = exJ; |
329 |
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exJ = tempEx; |
330 |
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} |
331 |
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#ifdef IS_MPI |
332 |
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tempEx = exI; |
333 |
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exI = the_atoms[tempEx]->getGlobalIndex() + 1; |
334 |
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tempEx = exJ; |
335 |
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exJ = the_atoms[tempEx]->getGlobalIndex() + 1; |
336 |
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337 |
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the_excludes[j+excludeOffset]->setPair( exI, exJ ); |
338 |
mmeineke |
407 |
#else // isn't MPI |
339 |
mmeineke |
412 |
the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) ); |
340 |
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#endif //is_mpi |
341 |
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} |
342 |
mmeineke |
616 |
excludeOffset += molInfo.nBends; |
343 |
mmeineke |
412 |
|
344 |
mmeineke |
616 |
for(j=0; j<molInfo.nTorsions; j++){ |
345 |
mmeineke |
407 |
|
346 |
mmeineke |
412 |
currentTorsion = comp_stamps[stampID]->getTorsion( j ); |
347 |
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theTorsions[j].a = currentTorsion->getA() + atomOffset; |
348 |
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theTorsions[j].b = currentTorsion->getB() + atomOffset; |
349 |
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theTorsions[j].c = currentTorsion->getC() + atomOffset; |
350 |
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theTorsions[j].d = currentTorsion->getD() + atomOffset; |
351 |
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352 |
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exI = theTorsions[j].a; |
353 |
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exJ = theTorsions[j].d; |
354 |
mmeineke |
407 |
|
355 |
mmeineke |
412 |
// exclude_I must always be the smaller of the pair |
356 |
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if( exI > exJ ){ |
357 |
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tempEx = exI; |
358 |
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exI = exJ; |
359 |
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exJ = tempEx; |
360 |
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} |
361 |
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#ifdef IS_MPI |
362 |
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tempEx = exI; |
363 |
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exI = the_atoms[tempEx]->getGlobalIndex() + 1; |
364 |
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tempEx = exJ; |
365 |
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exJ = the_atoms[tempEx]->getGlobalIndex() + 1; |
366 |
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367 |
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the_excludes[j+excludeOffset]->setPair( exI, exJ ); |
368 |
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#else // isn't MPI |
369 |
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the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) ); |
370 |
mmeineke |
407 |
#endif //is_mpi |
371 |
mmeineke |
412 |
} |
372 |
mmeineke |
616 |
excludeOffset += molInfo.nTorsions; |
373 |
mmeineke |
412 |
|
374 |
mmeineke |
407 |
|
375 |
mmeineke |
414 |
// send the arrays off to the forceField for init. |
376 |
mmeineke |
407 |
|
377 |
mmeineke |
616 |
the_ff->initializeAtoms( molInfo.nAtoms, molInfo.myAtoms ); |
378 |
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the_ff->initializeBonds( molInfo.nBonds, molInfo.myBonds, theBonds ); |
379 |
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the_ff->initializeBends( molInfo.nBends, molInfo.myBends, theBends ); |
380 |
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the_ff->initializeTorsions( molInfo.nTorsions, molInfo.myTorsions, theTorsions ); |
381 |
mmeineke |
407 |
|
382 |
|
|
|
383 |
mmeineke |
616 |
the_molecules[i].initialize( molInfo ); |
384 |
chuckv |
438 |
|
385 |
|
|
|
386 |
mmeineke |
616 |
atomOffset += molInfo.nAtoms; |
387 |
mmeineke |
427 |
delete[] theBonds; |
388 |
|
|
delete[] theBends; |
389 |
|
|
delete[] theTorsions; |
390 |
mmeineke |
414 |
} |
391 |
mmeineke |
407 |
|
392 |
chuckv |
434 |
#ifdef IS_MPI |
393 |
|
|
sprintf( checkPointMsg, "all molecules initialized succesfully" ); |
394 |
|
|
MPIcheckPoint(); |
395 |
|
|
#endif // is_mpi |
396 |
|
|
|
397 |
mmeineke |
414 |
// clean up the forcefield |
398 |
mmeineke |
420 |
the_ff->calcRcut(); |
399 |
mmeineke |
414 |
the_ff->cleanMe(); |
400 |
chuckv |
434 |
|
401 |
mmeineke |
414 |
} |
402 |
mmeineke |
407 |
|
403 |
mmeineke |
377 |
void SimSetup::initFromBass( void ){ |
404 |
|
|
|
405 |
|
|
int i, j, k; |
406 |
|
|
int n_cells; |
407 |
|
|
double cellx, celly, cellz; |
408 |
|
|
double temp1, temp2, temp3; |
409 |
|
|
int n_per_extra; |
410 |
|
|
int n_extra; |
411 |
|
|
int have_extra, done; |
412 |
|
|
|
413 |
|
|
temp1 = (double)tot_nmol / 4.0; |
414 |
|
|
temp2 = pow( temp1, ( 1.0 / 3.0 ) ); |
415 |
|
|
temp3 = ceil( temp2 ); |
416 |
|
|
|
417 |
|
|
have_extra =0; |
418 |
|
|
if( temp2 < temp3 ){ // we have a non-complete lattice |
419 |
|
|
have_extra =1; |
420 |
|
|
|
421 |
|
|
n_cells = (int)temp3 - 1; |
422 |
gezelter |
621 |
cellx = info->boxL[0] / temp3; |
423 |
|
|
celly = info->boxL[1] / temp3; |
424 |
|
|
cellz = info->boxL[2] / temp3; |
425 |
mmeineke |
377 |
n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells ); |
426 |
|
|
temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) ); |
427 |
|
|
n_per_extra = (int)ceil( temp1 ); |
428 |
|
|
|
429 |
|
|
if( n_per_extra > 4){ |
430 |
|
|
sprintf( painCave.errMsg, |
431 |
|
|
"SimSetup error. There has been an error in constructing" |
432 |
|
|
" the non-complete lattice.\n" ); |
433 |
|
|
painCave.isFatal = 1; |
434 |
|
|
simError(); |
435 |
|
|
} |
436 |
|
|
} |
437 |
|
|
else{ |
438 |
|
|
n_cells = (int)temp3; |
439 |
gezelter |
621 |
cellx = info->boxL[0] / temp3; |
440 |
|
|
celly = info->boxL[1] / temp3; |
441 |
|
|
cellz = info->boxL[2] / temp3; |
442 |
mmeineke |
377 |
} |
443 |
|
|
|
444 |
|
|
current_mol = 0; |
445 |
|
|
current_comp_mol = 0; |
446 |
|
|
current_comp = 0; |
447 |
|
|
current_atom_ndx = 0; |
448 |
|
|
|
449 |
|
|
for( i=0; i < n_cells ; i++ ){ |
450 |
|
|
for( j=0; j < n_cells; j++ ){ |
451 |
|
|
for( k=0; k < n_cells; k++ ){ |
452 |
|
|
|
453 |
|
|
makeElement( i * cellx, |
454 |
|
|
j * celly, |
455 |
|
|
k * cellz ); |
456 |
|
|
|
457 |
|
|
makeElement( i * cellx + 0.5 * cellx, |
458 |
|
|
j * celly + 0.5 * celly, |
459 |
|
|
k * cellz ); |
460 |
|
|
|
461 |
|
|
makeElement( i * cellx, |
462 |
|
|
j * celly + 0.5 * celly, |
463 |
|
|
k * cellz + 0.5 * cellz ); |
464 |
|
|
|
465 |
|
|
makeElement( i * cellx + 0.5 * cellx, |
466 |
|
|
j * celly, |
467 |
|
|
k * cellz + 0.5 * cellz ); |
468 |
|
|
} |
469 |
|
|
} |
470 |
|
|
} |
471 |
|
|
|
472 |
|
|
if( have_extra ){ |
473 |
|
|
done = 0; |
474 |
|
|
|
475 |
|
|
int start_ndx; |
476 |
|
|
for( i=0; i < (n_cells+1) && !done; i++ ){ |
477 |
|
|
for( j=0; j < (n_cells+1) && !done; j++ ){ |
478 |
|
|
|
479 |
|
|
if( i < n_cells ){ |
480 |
|
|
|
481 |
|
|
if( j < n_cells ){ |
482 |
|
|
start_ndx = n_cells; |
483 |
|
|
} |
484 |
|
|
else start_ndx = 0; |
485 |
|
|
} |
486 |
|
|
else start_ndx = 0; |
487 |
|
|
|
488 |
|
|
for( k=start_ndx; k < (n_cells+1) && !done; k++ ){ |
489 |
|
|
|
490 |
|
|
makeElement( i * cellx, |
491 |
|
|
j * celly, |
492 |
|
|
k * cellz ); |
493 |
|
|
done = ( current_mol >= tot_nmol ); |
494 |
|
|
|
495 |
|
|
if( !done && n_per_extra > 1 ){ |
496 |
|
|
makeElement( i * cellx + 0.5 * cellx, |
497 |
|
|
j * celly + 0.5 * celly, |
498 |
|
|
k * cellz ); |
499 |
|
|
done = ( current_mol >= tot_nmol ); |
500 |
|
|
} |
501 |
|
|
|
502 |
|
|
if( !done && n_per_extra > 2){ |
503 |
|
|
makeElement( i * cellx, |
504 |
|
|
j * celly + 0.5 * celly, |
505 |
|
|
k * cellz + 0.5 * cellz ); |
506 |
|
|
done = ( current_mol >= tot_nmol ); |
507 |
|
|
} |
508 |
|
|
|
509 |
|
|
if( !done && n_per_extra > 3){ |
510 |
|
|
makeElement( i * cellx + 0.5 * cellx, |
511 |
|
|
j * celly, |
512 |
|
|
k * cellz + 0.5 * cellz ); |
513 |
|
|
done = ( current_mol >= tot_nmol ); |
514 |
|
|
} |
515 |
|
|
} |
516 |
|
|
} |
517 |
|
|
} |
518 |
|
|
} |
519 |
|
|
|
520 |
|
|
|
521 |
mmeineke |
614 |
for( i=0; i<info->n_atoms; i++ ){ |
522 |
|
|
info->atoms[i]->set_vx( 0.0 ); |
523 |
|
|
info->atoms[i]->set_vy( 0.0 ); |
524 |
|
|
info->atoms[i]->set_vz( 0.0 ); |
525 |
mmeineke |
377 |
} |
526 |
|
|
} |
527 |
|
|
|
528 |
|
|
void SimSetup::makeElement( double x, double y, double z ){ |
529 |
|
|
|
530 |
|
|
int k; |
531 |
|
|
AtomStamp* current_atom; |
532 |
|
|
DirectionalAtom* dAtom; |
533 |
|
|
double rotMat[3][3]; |
534 |
|
|
|
535 |
|
|
for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){ |
536 |
|
|
|
537 |
|
|
current_atom = comp_stamps[current_comp]->getAtom( k ); |
538 |
|
|
if( !current_atom->havePosition() ){ |
539 |
|
|
sprintf( painCave.errMsg, |
540 |
|
|
"SimSetup:initFromBass error.\n" |
541 |
|
|
"\tComponent %s, atom %s does not have a position specified.\n" |
542 |
|
|
"\tThe initialization routine is unable to give a start" |
543 |
|
|
" position.\n", |
544 |
|
|
comp_stamps[current_comp]->getID(), |
545 |
|
|
current_atom->getType() ); |
546 |
|
|
painCave.isFatal = 1; |
547 |
|
|
simError(); |
548 |
|
|
} |
549 |
|
|
|
550 |
|
|
the_atoms[current_atom_ndx]->setX( x + current_atom->getPosX() ); |
551 |
|
|
the_atoms[current_atom_ndx]->setY( y + current_atom->getPosY() ); |
552 |
|
|
the_atoms[current_atom_ndx]->setZ( z + current_atom->getPosZ() ); |
553 |
|
|
|
554 |
|
|
if( the_atoms[current_atom_ndx]->isDirectional() ){ |
555 |
|
|
|
556 |
|
|
dAtom = (DirectionalAtom *)the_atoms[current_atom_ndx]; |
557 |
|
|
|
558 |
|
|
rotMat[0][0] = 1.0; |
559 |
|
|
rotMat[0][1] = 0.0; |
560 |
|
|
rotMat[0][2] = 0.0; |
561 |
|
|
|
562 |
|
|
rotMat[1][0] = 0.0; |
563 |
|
|
rotMat[1][1] = 1.0; |
564 |
|
|
rotMat[1][2] = 0.0; |
565 |
|
|
|
566 |
|
|
rotMat[2][0] = 0.0; |
567 |
|
|
rotMat[2][1] = 0.0; |
568 |
|
|
rotMat[2][2] = 1.0; |
569 |
|
|
|
570 |
|
|
dAtom->setA( rotMat ); |
571 |
|
|
} |
572 |
|
|
|
573 |
|
|
current_atom_ndx++; |
574 |
|
|
} |
575 |
|
|
|
576 |
|
|
current_mol++; |
577 |
|
|
current_comp_mol++; |
578 |
|
|
|
579 |
|
|
if( current_comp_mol >= components_nmol[current_comp] ){ |
580 |
|
|
|
581 |
|
|
current_comp_mol = 0; |
582 |
|
|
current_comp++; |
583 |
|
|
} |
584 |
|
|
} |
585 |
mmeineke |
614 |
|
586 |
|
|
|
587 |
|
|
void SimSetup::gatherInfo( void ){ |
588 |
mmeineke |
616 |
int i,j,k; |
589 |
mmeineke |
614 |
|
590 |
|
|
ensembleCase = -1; |
591 |
|
|
ffCase = -1; |
592 |
|
|
|
593 |
|
|
// get the stamps and globals; |
594 |
mmeineke |
616 |
stamps = stamps; |
595 |
|
|
globals = globals; |
596 |
mmeineke |
614 |
|
597 |
|
|
// set the easy ones first |
598 |
mmeineke |
616 |
info->target_temp = globals->getTargetTemp(); |
599 |
|
|
info->dt = globals->getDt(); |
600 |
|
|
info->run_time = globals->getRunTime(); |
601 |
|
|
n_components = globals->getNComponents(); |
602 |
mmeineke |
614 |
|
603 |
|
|
|
604 |
|
|
// get the forceField |
605 |
|
|
|
606 |
mmeineke |
616 |
strcpy( force_field, globals->getForceField() ); |
607 |
mmeineke |
614 |
|
608 |
|
|
if( !strcasecmp( force_field, "DUFF" )) ffCase = FF_DUFF; |
609 |
|
|
else if( !strcasecmp( force_field, "LJ" )) ffCase = FF_LJ; |
610 |
chuckv |
653 |
else if( !strcasecmp( force_field, "EAM" )) ffCase = FF_EAM; |
611 |
mmeineke |
614 |
else{ |
612 |
|
|
sprintf( painCave.errMsg, |
613 |
|
|
"SimSetup Error. Unrecognized force field -> %s\n", |
614 |
|
|
force_field ); |
615 |
|
|
painCave.isFatal = 1; |
616 |
|
|
simError(); |
617 |
|
|
} |
618 |
|
|
|
619 |
|
|
// get the ensemble |
620 |
|
|
|
621 |
mmeineke |
616 |
strcpy( ensemble, globals->getEnsemble() ); |
622 |
mmeineke |
614 |
|
623 |
|
|
if( !strcasecmp( ensemble, "NVE" )) ensembleCase = NVE_ENS; |
624 |
|
|
else if( !strcasecmp( ensemble, "NVT" )) ensembleCase = NVT_ENS; |
625 |
|
|
else if( !strcasecmp( ensemble, "NPTi" ) || !strcasecmp( ensemble, "NPT") ) |
626 |
|
|
ensembleCase = NPTi_ENS; |
627 |
|
|
else if( !strcasecmp( ensemble, "NPTf" )) ensembleCase = NPTf_ENS; |
628 |
|
|
else if( !strcasecmp( ensemble, "NPTim" )) ensembleCase = NPTim_ENS; |
629 |
|
|
else if( !strcasecmp( ensemble, "NPTfm" )) ensembleCase = NPTfm_ENS; |
630 |
tim |
660 |
|
631 |
tim |
658 |
else if( !strcasecmp( ensemble, "NVEZCONS")) ensembleCase = NVEZCONS_ENS; |
632 |
tim |
660 |
else if( !strcasecmp( ensemble, "NVTZCONS")) ensembleCase = NVTZCONS_ENS; |
633 |
|
|
else if( !strcasecmp( ensemble, "NPTiZCONS") || !strcasecmp( ensemble, "NPT")) |
634 |
|
|
ensembleCase = NPTiZCONS_ENS; |
635 |
|
|
else if( !strcasecmp( ensemble, "NPTfCONS")) ensembleCase = NPTfZCONS_ENS; |
636 |
|
|
else if( !strcasecmp( ensemble, "NPTimZCONS")) ensembleCase = NPTimZCONS_ENS; |
637 |
|
|
else if( !strcasecmp( ensemble, "NPTfmCONS")) ensembleCase = NPTfmZCONS_ENS; |
638 |
|
|
|
639 |
mmeineke |
614 |
else{ |
640 |
|
|
sprintf( painCave.errMsg, |
641 |
|
|
"SimSetup Warning. Unrecognized Ensemble -> %s, " |
642 |
|
|
"reverting to NVE for this simulation.\n", |
643 |
|
|
ensemble ); |
644 |
|
|
painCave.isFatal = 0; |
645 |
|
|
simError(); |
646 |
|
|
strcpy( ensemble, "NVE" ); |
647 |
|
|
ensembleCase = NVE_ENS; |
648 |
|
|
} |
649 |
|
|
strcpy( info->ensemble, ensemble ); |
650 |
|
|
|
651 |
|
|
// get the mixing rule |
652 |
|
|
|
653 |
mmeineke |
616 |
strcpy( info->mixingRule, globals->getMixingRule() ); |
654 |
|
|
info->usePBC = globals->getPBC(); |
655 |
mmeineke |
614 |
|
656 |
|
|
|
657 |
|
|
// get the components and calculate the tot_nMol and indvidual n_mol |
658 |
|
|
|
659 |
mmeineke |
616 |
the_components = globals->getComponents(); |
660 |
mmeineke |
614 |
components_nmol = new int[n_components]; |
661 |
|
|
|
662 |
|
|
|
663 |
mmeineke |
616 |
if( !globals->haveNMol() ){ |
664 |
mmeineke |
614 |
// we don't have the total number of molecules, so we assume it is |
665 |
|
|
// given in each component |
666 |
|
|
|
667 |
|
|
tot_nmol = 0; |
668 |
|
|
for( i=0; i<n_components; i++ ){ |
669 |
|
|
|
670 |
|
|
if( !the_components[i]->haveNMol() ){ |
671 |
|
|
// we have a problem |
672 |
|
|
sprintf( painCave.errMsg, |
673 |
|
|
"SimSetup Error. No global NMol or component NMol" |
674 |
|
|
" given. Cannot calculate the number of atoms.\n" ); |
675 |
|
|
painCave.isFatal = 1; |
676 |
|
|
simError(); |
677 |
|
|
} |
678 |
|
|
|
679 |
|
|
tot_nmol += the_components[i]->getNMol(); |
680 |
|
|
components_nmol[i] = the_components[i]->getNMol(); |
681 |
|
|
} |
682 |
|
|
} |
683 |
|
|
else{ |
684 |
|
|
sprintf( painCave.errMsg, |
685 |
|
|
"SimSetup error.\n" |
686 |
|
|
"\tSorry, the ability to specify total" |
687 |
|
|
" nMols and then give molfractions in the components\n" |
688 |
|
|
"\tis not currently supported." |
689 |
|
|
" Please give nMol in the components.\n" ); |
690 |
|
|
painCave.isFatal = 1; |
691 |
|
|
simError(); |
692 |
|
|
} |
693 |
|
|
|
694 |
|
|
// set the status, sample, and thermal kick times |
695 |
|
|
|
696 |
mmeineke |
616 |
if( globals->haveSampleTime() ){ |
697 |
|
|
info->sampleTime = globals->getSampleTime(); |
698 |
mmeineke |
614 |
info->statusTime = info->sampleTime; |
699 |
|
|
info->thermalTime = info->sampleTime; |
700 |
|
|
} |
701 |
|
|
else{ |
702 |
mmeineke |
616 |
info->sampleTime = globals->getRunTime(); |
703 |
mmeineke |
614 |
info->statusTime = info->sampleTime; |
704 |
|
|
info->thermalTime = info->sampleTime; |
705 |
|
|
} |
706 |
|
|
|
707 |
mmeineke |
616 |
if( globals->haveStatusTime() ){ |
708 |
|
|
info->statusTime = globals->getStatusTime(); |
709 |
mmeineke |
614 |
} |
710 |
|
|
|
711 |
mmeineke |
616 |
if( globals->haveThermalTime() ){ |
712 |
|
|
info->thermalTime = globals->getThermalTime(); |
713 |
mmeineke |
614 |
} |
714 |
|
|
|
715 |
|
|
// check for the temperature set flag |
716 |
|
|
|
717 |
mmeineke |
616 |
if( globals->haveTempSet() ) info->setTemp = globals->getTempSet(); |
718 |
mmeineke |
614 |
|
719 |
|
|
// get some of the tricky things that may still be in the globals |
720 |
|
|
|
721 |
|
|
double boxVector[3]; |
722 |
mmeineke |
616 |
if( globals->haveBox() ){ |
723 |
|
|
boxVector[0] = globals->getBox(); |
724 |
|
|
boxVector[1] = globals->getBox(); |
725 |
|
|
boxVector[2] = globals->getBox(); |
726 |
mmeineke |
614 |
|
727 |
|
|
info->setBox( boxVector ); |
728 |
|
|
} |
729 |
mmeineke |
616 |
else if( globals->haveDensity() ){ |
730 |
mmeineke |
614 |
|
731 |
|
|
double vol; |
732 |
mmeineke |
616 |
vol = (double)tot_nmol / globals->getDensity(); |
733 |
mmeineke |
614 |
boxVector[0] = pow( vol, ( 1.0 / 3.0 ) ); |
734 |
|
|
boxVector[1] = boxVector[0]; |
735 |
|
|
boxVector[2] = boxVector[0]; |
736 |
|
|
|
737 |
|
|
info->setBox( boxVector ); |
738 |
|
|
} |
739 |
|
|
else{ |
740 |
mmeineke |
616 |
if( !globals->haveBoxX() ){ |
741 |
mmeineke |
614 |
sprintf( painCave.errMsg, |
742 |
|
|
"SimSetup error, no periodic BoxX size given.\n" ); |
743 |
|
|
painCave.isFatal = 1; |
744 |
|
|
simError(); |
745 |
|
|
} |
746 |
mmeineke |
616 |
boxVector[0] = globals->getBoxX(); |
747 |
mmeineke |
614 |
|
748 |
mmeineke |
616 |
if( !globals->haveBoxY() ){ |
749 |
mmeineke |
614 |
sprintf( painCave.errMsg, |
750 |
|
|
"SimSetup error, no periodic BoxY size given.\n" ); |
751 |
|
|
painCave.isFatal = 1; |
752 |
|
|
simError(); |
753 |
|
|
} |
754 |
mmeineke |
616 |
boxVector[1] = globals->getBoxY(); |
755 |
mmeineke |
614 |
|
756 |
mmeineke |
616 |
if( !globals->haveBoxZ() ){ |
757 |
mmeineke |
614 |
sprintf( painCave.errMsg, |
758 |
|
|
"SimSetup error, no periodic BoxZ size given.\n" ); |
759 |
|
|
painCave.isFatal = 1; |
760 |
|
|
simError(); |
761 |
|
|
} |
762 |
mmeineke |
616 |
boxVector[2] = globals->getBoxZ(); |
763 |
mmeineke |
614 |
|
764 |
|
|
info->setBox( boxVector ); |
765 |
|
|
} |
766 |
|
|
|
767 |
|
|
|
768 |
|
|
|
769 |
|
|
#ifdef IS_MPI |
770 |
|
|
strcpy( checkPointMsg, "Succesfully gathered all information from Bass\n" ); |
771 |
|
|
MPIcheckPoint(); |
772 |
|
|
#endif // is_mpi |
773 |
|
|
|
774 |
|
|
} |
775 |
|
|
|
776 |
|
|
|
777 |
|
|
void SimSetup::finalInfoCheck( void ){ |
778 |
|
|
int index; |
779 |
|
|
int usesDipoles; |
780 |
|
|
|
781 |
|
|
|
782 |
|
|
// check electrostatic parameters |
783 |
|
|
|
784 |
|
|
index = 0; |
785 |
|
|
usesDipoles = 0; |
786 |
|
|
while( (index < info->n_atoms) && !usesDipoles ){ |
787 |
|
|
usesDipoles = ((info->atoms)[index])->hasDipole(); |
788 |
|
|
index++; |
789 |
|
|
} |
790 |
|
|
|
791 |
|
|
#ifdef IS_MPI |
792 |
mmeineke |
616 |
int myUse = usesDipoles; |
793 |
|
|
MPI_Allreduce( &myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD ); |
794 |
mmeineke |
614 |
#endif //is_mpi |
795 |
|
|
|
796 |
mmeineke |
626 |
double theEcr, theEst; |
797 |
mmeineke |
614 |
|
798 |
mmeineke |
616 |
if (globals->getUseRF() ) { |
799 |
mmeineke |
614 |
info->useReactionField = 1; |
800 |
|
|
|
801 |
mmeineke |
616 |
if( !globals->haveECR() ){ |
802 |
mmeineke |
614 |
sprintf( painCave.errMsg, |
803 |
|
|
"SimSetup Warning: using default value of 1/2 the smallest " |
804 |
|
|
"box length for the electrostaticCutoffRadius.\n" |
805 |
|
|
"I hope you have a very fast processor!\n"); |
806 |
|
|
painCave.isFatal = 0; |
807 |
|
|
simError(); |
808 |
|
|
double smallest; |
809 |
gezelter |
621 |
smallest = info->boxL[0]; |
810 |
|
|
if (info->boxL[1] <= smallest) smallest = info->boxL[1]; |
811 |
|
|
if (info->boxL[2] <= smallest) smallest = info->boxL[2]; |
812 |
mmeineke |
626 |
theEcr = 0.5 * smallest; |
813 |
mmeineke |
614 |
} else { |
814 |
mmeineke |
626 |
theEcr = globals->getECR(); |
815 |
mmeineke |
614 |
} |
816 |
|
|
|
817 |
mmeineke |
616 |
if( !globals->haveEST() ){ |
818 |
mmeineke |
614 |
sprintf( painCave.errMsg, |
819 |
|
|
"SimSetup Warning: using default value of 0.05 * the " |
820 |
|
|
"electrostaticCutoffRadius for the electrostaticSkinThickness\n" |
821 |
|
|
); |
822 |
|
|
painCave.isFatal = 0; |
823 |
|
|
simError(); |
824 |
mmeineke |
626 |
theEst = 0.05 * theEcr; |
825 |
mmeineke |
614 |
} else { |
826 |
mmeineke |
626 |
theEst= globals->getEST(); |
827 |
mmeineke |
614 |
} |
828 |
mmeineke |
626 |
|
829 |
|
|
info->setEcr( theEcr, theEst ); |
830 |
mmeineke |
614 |
|
831 |
mmeineke |
616 |
if(!globals->haveDielectric() ){ |
832 |
mmeineke |
614 |
sprintf( painCave.errMsg, |
833 |
|
|
"SimSetup Error: You are trying to use Reaction Field without" |
834 |
|
|
"setting a dielectric constant!\n" |
835 |
|
|
); |
836 |
|
|
painCave.isFatal = 1; |
837 |
|
|
simError(); |
838 |
|
|
} |
839 |
mmeineke |
616 |
info->dielectric = globals->getDielectric(); |
840 |
mmeineke |
614 |
} |
841 |
|
|
else { |
842 |
|
|
if (usesDipoles) { |
843 |
|
|
|
844 |
mmeineke |
616 |
if( !globals->haveECR() ){ |
845 |
mmeineke |
626 |
sprintf( painCave.errMsg, |
846 |
|
|
"SimSetup Warning: using default value of 1/2 the smallest " |
847 |
|
|
"box length for the electrostaticCutoffRadius.\n" |
848 |
|
|
"I hope you have a very fast processor!\n"); |
849 |
|
|
painCave.isFatal = 0; |
850 |
|
|
simError(); |
851 |
|
|
double smallest; |
852 |
|
|
smallest = info->boxL[0]; |
853 |
|
|
if (info->boxL[1] <= smallest) smallest = info->boxL[1]; |
854 |
|
|
if (info->boxL[2] <= smallest) smallest = info->boxL[2]; |
855 |
|
|
theEcr = 0.5 * smallest; |
856 |
mmeineke |
614 |
} else { |
857 |
mmeineke |
626 |
theEcr = globals->getECR(); |
858 |
mmeineke |
614 |
} |
859 |
|
|
|
860 |
mmeineke |
616 |
if( !globals->haveEST() ){ |
861 |
mmeineke |
626 |
sprintf( painCave.errMsg, |
862 |
|
|
"SimSetup Warning: using default value of 0.05 * the " |
863 |
|
|
"electrostaticCutoffRadius for the " |
864 |
|
|
"electrostaticSkinThickness\n" |
865 |
|
|
); |
866 |
|
|
painCave.isFatal = 0; |
867 |
|
|
simError(); |
868 |
|
|
theEst = 0.05 * theEcr; |
869 |
mmeineke |
614 |
} else { |
870 |
mmeineke |
626 |
theEst= globals->getEST(); |
871 |
mmeineke |
614 |
} |
872 |
mmeineke |
626 |
|
873 |
|
|
info->setEcr( theEcr, theEst ); |
874 |
mmeineke |
614 |
} |
875 |
|
|
} |
876 |
|
|
|
877 |
|
|
#ifdef IS_MPI |
878 |
|
|
strcpy( checkPointMsg, "post processing checks out" ); |
879 |
|
|
MPIcheckPoint(); |
880 |
|
|
#endif // is_mpi |
881 |
|
|
|
882 |
|
|
} |
883 |
|
|
|
884 |
|
|
void SimSetup::initSystemCoords( void ){ |
885 |
|
|
|
886 |
mmeineke |
616 |
if( globals->haveInitialConfig() ){ |
887 |
mmeineke |
614 |
|
888 |
|
|
InitializeFromFile* fileInit; |
889 |
|
|
#ifdef IS_MPI // is_mpi |
890 |
|
|
if( worldRank == 0 ){ |
891 |
|
|
#endif //is_mpi |
892 |
mmeineke |
616 |
fileInit = new InitializeFromFile( globals->getInitialConfig() ); |
893 |
mmeineke |
614 |
#ifdef IS_MPI |
894 |
|
|
}else fileInit = new InitializeFromFile( NULL ); |
895 |
|
|
#endif |
896 |
mmeineke |
644 |
fileInit->readInit( info ); // default velocities on |
897 |
mmeineke |
614 |
|
898 |
|
|
delete fileInit; |
899 |
|
|
} |
900 |
|
|
else{ |
901 |
|
|
|
902 |
|
|
#ifdef IS_MPI |
903 |
|
|
|
904 |
|
|
// no init from bass |
905 |
|
|
|
906 |
|
|
sprintf( painCave.errMsg, |
907 |
|
|
"Cannot intialize a parallel simulation without an initial configuration file.\n" ); |
908 |
|
|
painCave.isFatal; |
909 |
|
|
simError(); |
910 |
|
|
|
911 |
|
|
#else |
912 |
|
|
|
913 |
|
|
initFromBass(); |
914 |
|
|
|
915 |
|
|
|
916 |
|
|
#endif |
917 |
|
|
} |
918 |
|
|
|
919 |
|
|
#ifdef IS_MPI |
920 |
|
|
strcpy( checkPointMsg, "Successfully read in the initial configuration" ); |
921 |
|
|
MPIcheckPoint(); |
922 |
|
|
#endif // is_mpi |
923 |
|
|
|
924 |
|
|
} |
925 |
|
|
|
926 |
|
|
|
927 |
|
|
void SimSetup::makeOutNames( void ){ |
928 |
|
|
|
929 |
|
|
#ifdef IS_MPI |
930 |
|
|
if( worldRank == 0 ){ |
931 |
|
|
#endif // is_mpi |
932 |
|
|
|
933 |
mmeineke |
616 |
if( globals->haveFinalConfig() ){ |
934 |
|
|
strcpy( info->finalName, globals->getFinalConfig() ); |
935 |
mmeineke |
614 |
} |
936 |
|
|
else{ |
937 |
|
|
strcpy( info->finalName, inFileName ); |
938 |
|
|
char* endTest; |
939 |
|
|
int nameLength = strlen( info->finalName ); |
940 |
|
|
endTest = &(info->finalName[nameLength - 5]); |
941 |
|
|
if( !strcmp( endTest, ".bass" ) ){ |
942 |
|
|
strcpy( endTest, ".eor" ); |
943 |
|
|
} |
944 |
|
|
else if( !strcmp( endTest, ".BASS" ) ){ |
945 |
|
|
strcpy( endTest, ".eor" ); |
946 |
|
|
} |
947 |
|
|
else{ |
948 |
|
|
endTest = &(info->finalName[nameLength - 4]); |
949 |
|
|
if( !strcmp( endTest, ".bss" ) ){ |
950 |
|
|
strcpy( endTest, ".eor" ); |
951 |
|
|
} |
952 |
|
|
else if( !strcmp( endTest, ".mdl" ) ){ |
953 |
|
|
strcpy( endTest, ".eor" ); |
954 |
|
|
} |
955 |
|
|
else{ |
956 |
|
|
strcat( info->finalName, ".eor" ); |
957 |
|
|
} |
958 |
|
|
} |
959 |
|
|
} |
960 |
|
|
|
961 |
|
|
// make the sample and status out names |
962 |
|
|
|
963 |
|
|
strcpy( info->sampleName, inFileName ); |
964 |
|
|
char* endTest; |
965 |
|
|
int nameLength = strlen( info->sampleName ); |
966 |
|
|
endTest = &(info->sampleName[nameLength - 5]); |
967 |
|
|
if( !strcmp( endTest, ".bass" ) ){ |
968 |
|
|
strcpy( endTest, ".dump" ); |
969 |
|
|
} |
970 |
|
|
else if( !strcmp( endTest, ".BASS" ) ){ |
971 |
|
|
strcpy( endTest, ".dump" ); |
972 |
|
|
} |
973 |
|
|
else{ |
974 |
|
|
endTest = &(info->sampleName[nameLength - 4]); |
975 |
|
|
if( !strcmp( endTest, ".bss" ) ){ |
976 |
|
|
strcpy( endTest, ".dump" ); |
977 |
|
|
} |
978 |
|
|
else if( !strcmp( endTest, ".mdl" ) ){ |
979 |
|
|
strcpy( endTest, ".dump" ); |
980 |
|
|
} |
981 |
|
|
else{ |
982 |
|
|
strcat( info->sampleName, ".dump" ); |
983 |
|
|
} |
984 |
|
|
} |
985 |
|
|
|
986 |
|
|
strcpy( info->statusName, inFileName ); |
987 |
|
|
nameLength = strlen( info->statusName ); |
988 |
|
|
endTest = &(info->statusName[nameLength - 5]); |
989 |
|
|
if( !strcmp( endTest, ".bass" ) ){ |
990 |
|
|
strcpy( endTest, ".stat" ); |
991 |
|
|
} |
992 |
|
|
else if( !strcmp( endTest, ".BASS" ) ){ |
993 |
|
|
strcpy( endTest, ".stat" ); |
994 |
|
|
} |
995 |
|
|
else{ |
996 |
|
|
endTest = &(info->statusName[nameLength - 4]); |
997 |
|
|
if( !strcmp( endTest, ".bss" ) ){ |
998 |
|
|
strcpy( endTest, ".stat" ); |
999 |
|
|
} |
1000 |
|
|
else if( !strcmp( endTest, ".mdl" ) ){ |
1001 |
|
|
strcpy( endTest, ".stat" ); |
1002 |
|
|
} |
1003 |
|
|
else{ |
1004 |
|
|
strcat( info->statusName, ".stat" ); |
1005 |
|
|
} |
1006 |
|
|
} |
1007 |
|
|
|
1008 |
|
|
#ifdef IS_MPI |
1009 |
|
|
} |
1010 |
|
|
#endif // is_mpi |
1011 |
|
|
|
1012 |
|
|
} |
1013 |
|
|
|
1014 |
|
|
|
1015 |
|
|
void SimSetup::sysObjectsCreation( void ){ |
1016 |
|
|
|
1017 |
mmeineke |
616 |
int i; |
1018 |
|
|
|
1019 |
mmeineke |
614 |
// create the forceField |
1020 |
|
|
|
1021 |
|
|
createFF(); |
1022 |
|
|
|
1023 |
|
|
// extract componentList |
1024 |
|
|
|
1025 |
|
|
compList(); |
1026 |
|
|
|
1027 |
|
|
// calc the number of atoms, bond, bends, and torsions |
1028 |
|
|
|
1029 |
|
|
calcSysValues(); |
1030 |
|
|
|
1031 |
|
|
#ifdef IS_MPI |
1032 |
|
|
// divide the molecules among the processors |
1033 |
|
|
|
1034 |
|
|
mpiMolDivide(); |
1035 |
|
|
#endif //is_mpi |
1036 |
|
|
|
1037 |
|
|
// create the atom and SRI arrays. Also initialize Molecule Stamp ID's |
1038 |
|
|
|
1039 |
|
|
makeSysArrays(); |
1040 |
|
|
|
1041 |
mmeineke |
616 |
// make and initialize the molecules (all but atomic coordinates) |
1042 |
mmeineke |
614 |
|
1043 |
mmeineke |
616 |
makeMolecules(); |
1044 |
|
|
info->identArray = new int[info->n_atoms]; |
1045 |
|
|
for(i=0; i<info->n_atoms; i++){ |
1046 |
|
|
info->identArray[i] = the_atoms[i]->getIdent(); |
1047 |
|
|
} |
1048 |
|
|
|
1049 |
mmeineke |
614 |
|
1050 |
|
|
|
1051 |
|
|
} |
1052 |
|
|
|
1053 |
|
|
|
1054 |
|
|
void SimSetup::createFF( void ){ |
1055 |
|
|
|
1056 |
|
|
switch( ffCase ){ |
1057 |
|
|
|
1058 |
|
|
case FF_DUFF: |
1059 |
|
|
the_ff = new DUFF(); |
1060 |
|
|
break; |
1061 |
|
|
|
1062 |
|
|
case FF_LJ: |
1063 |
|
|
the_ff = new LJFF(); |
1064 |
|
|
break; |
1065 |
|
|
|
1066 |
chuckv |
653 |
case FF_EAM: |
1067 |
|
|
the_ff = new EAM_FF(); |
1068 |
|
|
break; |
1069 |
|
|
|
1070 |
mmeineke |
614 |
default: |
1071 |
|
|
sprintf( painCave.errMsg, |
1072 |
|
|
"SimSetup Error. Unrecognized force field in case statement.\n"); |
1073 |
|
|
painCave.isFatal = 1; |
1074 |
|
|
simError(); |
1075 |
|
|
} |
1076 |
|
|
|
1077 |
|
|
#ifdef IS_MPI |
1078 |
|
|
strcpy( checkPointMsg, "ForceField creation successful" ); |
1079 |
|
|
MPIcheckPoint(); |
1080 |
|
|
#endif // is_mpi |
1081 |
|
|
|
1082 |
|
|
} |
1083 |
|
|
|
1084 |
|
|
|
1085 |
|
|
void SimSetup::compList( void ){ |
1086 |
|
|
|
1087 |
mmeineke |
616 |
int i; |
1088 |
|
|
|
1089 |
mmeineke |
614 |
comp_stamps = new MoleculeStamp*[n_components]; |
1090 |
|
|
|
1091 |
|
|
// make an array of molecule stamps that match the components used. |
1092 |
|
|
// also extract the used stamps out into a separate linked list |
1093 |
|
|
|
1094 |
|
|
info->nComponents = n_components; |
1095 |
|
|
info->componentsNmol = components_nmol; |
1096 |
|
|
info->compStamps = comp_stamps; |
1097 |
|
|
info->headStamp = new LinkedMolStamp(); |
1098 |
|
|
|
1099 |
|
|
char* id; |
1100 |
|
|
LinkedMolStamp* headStamp = info->headStamp; |
1101 |
|
|
LinkedMolStamp* currentStamp = NULL; |
1102 |
|
|
for( i=0; i<n_components; i++ ){ |
1103 |
|
|
|
1104 |
|
|
id = the_components[i]->getType(); |
1105 |
|
|
comp_stamps[i] = NULL; |
1106 |
|
|
|
1107 |
|
|
// check to make sure the component isn't already in the list |
1108 |
|
|
|
1109 |
|
|
comp_stamps[i] = headStamp->match( id ); |
1110 |
|
|
if( comp_stamps[i] == NULL ){ |
1111 |
|
|
|
1112 |
|
|
// extract the component from the list; |
1113 |
|
|
|
1114 |
mmeineke |
616 |
currentStamp = stamps->extractMolStamp( id ); |
1115 |
mmeineke |
614 |
if( currentStamp == NULL ){ |
1116 |
|
|
sprintf( painCave.errMsg, |
1117 |
|
|
"SimSetup error: Component \"%s\" was not found in the " |
1118 |
|
|
"list of declared molecules\n", |
1119 |
|
|
id ); |
1120 |
|
|
painCave.isFatal = 1; |
1121 |
|
|
simError(); |
1122 |
|
|
} |
1123 |
|
|
|
1124 |
|
|
headStamp->add( currentStamp ); |
1125 |
|
|
comp_stamps[i] = headStamp->match( id ); |
1126 |
|
|
} |
1127 |
|
|
} |
1128 |
|
|
|
1129 |
|
|
#ifdef IS_MPI |
1130 |
|
|
strcpy( checkPointMsg, "Component stamps successfully extracted\n" ); |
1131 |
|
|
MPIcheckPoint(); |
1132 |
|
|
#endif // is_mpi |
1133 |
|
|
|
1134 |
|
|
|
1135 |
|
|
} |
1136 |
|
|
|
1137 |
|
|
void SimSetup::calcSysValues( void ){ |
1138 |
mmeineke |
616 |
int i, j, k; |
1139 |
mmeineke |
614 |
|
1140 |
mmeineke |
616 |
|
1141 |
mmeineke |
614 |
tot_atoms = 0; |
1142 |
|
|
tot_bonds = 0; |
1143 |
|
|
tot_bends = 0; |
1144 |
|
|
tot_torsions = 0; |
1145 |
|
|
for( i=0; i<n_components; i++ ){ |
1146 |
|
|
|
1147 |
|
|
tot_atoms += components_nmol[i] * comp_stamps[i]->getNAtoms(); |
1148 |
|
|
tot_bonds += components_nmol[i] * comp_stamps[i]->getNBonds(); |
1149 |
|
|
tot_bends += components_nmol[i] * comp_stamps[i]->getNBends(); |
1150 |
|
|
tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions(); |
1151 |
|
|
} |
1152 |
|
|
|
1153 |
|
|
tot_SRI = tot_bonds + tot_bends + tot_torsions; |
1154 |
|
|
|
1155 |
|
|
info->n_atoms = tot_atoms; |
1156 |
|
|
info->n_bonds = tot_bonds; |
1157 |
|
|
info->n_bends = tot_bends; |
1158 |
|
|
info->n_torsions = tot_torsions; |
1159 |
|
|
info->n_SRI = tot_SRI; |
1160 |
|
|
info->n_mol = tot_nmol; |
1161 |
|
|
|
1162 |
|
|
info->molMembershipArray = new int[tot_atoms]; |
1163 |
|
|
} |
1164 |
|
|
|
1165 |
|
|
|
1166 |
|
|
#ifdef IS_MPI |
1167 |
|
|
|
1168 |
|
|
void SimSetup::mpiMolDivide( void ){ |
1169 |
|
|
|
1170 |
mmeineke |
616 |
int i, j, k; |
1171 |
mmeineke |
614 |
int localMol, allMol; |
1172 |
|
|
int local_atoms, local_bonds, local_bends, local_torsions, local_SRI; |
1173 |
|
|
|
1174 |
|
|
mpiSim = new mpiSimulation( info ); |
1175 |
|
|
|
1176 |
|
|
globalIndex = mpiSim->divideLabor(); |
1177 |
|
|
|
1178 |
|
|
// set up the local variables |
1179 |
|
|
|
1180 |
|
|
mol2proc = mpiSim->getMolToProcMap(); |
1181 |
|
|
molCompType = mpiSim->getMolComponentType(); |
1182 |
|
|
|
1183 |
|
|
allMol = 0; |
1184 |
|
|
localMol = 0; |
1185 |
|
|
local_atoms = 0; |
1186 |
|
|
local_bonds = 0; |
1187 |
|
|
local_bends = 0; |
1188 |
|
|
local_torsions = 0; |
1189 |
|
|
globalAtomIndex = 0; |
1190 |
|
|
|
1191 |
|
|
|
1192 |
|
|
for( i=0; i<n_components; i++ ){ |
1193 |
|
|
|
1194 |
|
|
for( j=0; j<components_nmol[i]; j++ ){ |
1195 |
|
|
|
1196 |
|
|
if( mol2proc[allMol] == worldRank ){ |
1197 |
|
|
|
1198 |
|
|
local_atoms += comp_stamps[i]->getNAtoms(); |
1199 |
|
|
local_bonds += comp_stamps[i]->getNBonds(); |
1200 |
|
|
local_bends += comp_stamps[i]->getNBends(); |
1201 |
|
|
local_torsions += comp_stamps[i]->getNTorsions(); |
1202 |
|
|
localMol++; |
1203 |
|
|
} |
1204 |
|
|
for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) { |
1205 |
|
|
info->molMembershipArray[globalAtomIndex] = allMol; |
1206 |
|
|
globalAtomIndex++; |
1207 |
|
|
} |
1208 |
|
|
|
1209 |
|
|
allMol++; |
1210 |
|
|
} |
1211 |
|
|
} |
1212 |
|
|
local_SRI = local_bonds + local_bends + local_torsions; |
1213 |
|
|
|
1214 |
|
|
info->n_atoms = mpiSim->getMyNlocal(); |
1215 |
|
|
|
1216 |
|
|
if( local_atoms != info->n_atoms ){ |
1217 |
|
|
sprintf( painCave.errMsg, |
1218 |
|
|
"SimSetup error: mpiSim's localAtom (%d) and SimSetup's" |
1219 |
|
|
" localAtom (%d) are not equal.\n", |
1220 |
|
|
info->n_atoms, |
1221 |
|
|
local_atoms ); |
1222 |
|
|
painCave.isFatal = 1; |
1223 |
|
|
simError(); |
1224 |
|
|
} |
1225 |
|
|
|
1226 |
|
|
info->n_bonds = local_bonds; |
1227 |
|
|
info->n_bends = local_bends; |
1228 |
|
|
info->n_torsions = local_torsions; |
1229 |
|
|
info->n_SRI = local_SRI; |
1230 |
|
|
info->n_mol = localMol; |
1231 |
|
|
|
1232 |
|
|
strcpy( checkPointMsg, "Passed nlocal consistency check." ); |
1233 |
|
|
MPIcheckPoint(); |
1234 |
|
|
} |
1235 |
|
|
|
1236 |
|
|
#endif // is_mpi |
1237 |
|
|
|
1238 |
|
|
|
1239 |
|
|
void SimSetup::makeSysArrays( void ){ |
1240 |
mmeineke |
616 |
int i, j, k; |
1241 |
mmeineke |
614 |
|
1242 |
mmeineke |
616 |
|
1243 |
mmeineke |
614 |
// create the atom and short range interaction arrays |
1244 |
|
|
|
1245 |
|
|
Atom::createArrays(info->n_atoms); |
1246 |
|
|
the_atoms = new Atom*[info->n_atoms]; |
1247 |
|
|
the_molecules = new Molecule[info->n_mol]; |
1248 |
|
|
int molIndex; |
1249 |
|
|
|
1250 |
|
|
// initialize the molecule's stampID's |
1251 |
|
|
|
1252 |
|
|
#ifdef IS_MPI |
1253 |
|
|
|
1254 |
|
|
|
1255 |
|
|
molIndex = 0; |
1256 |
|
|
for(i=0; i<mpiSim->getTotNmol(); i++){ |
1257 |
|
|
|
1258 |
|
|
if(mol2proc[i] == worldRank ){ |
1259 |
|
|
the_molecules[molIndex].setStampID( molCompType[i] ); |
1260 |
|
|
the_molecules[molIndex].setMyIndex( molIndex ); |
1261 |
|
|
the_molecules[molIndex].setGlobalIndex( i ); |
1262 |
|
|
molIndex++; |
1263 |
|
|
} |
1264 |
|
|
} |
1265 |
|
|
|
1266 |
|
|
#else // is_mpi |
1267 |
|
|
|
1268 |
|
|
molIndex = 0; |
1269 |
|
|
globalAtomIndex = 0; |
1270 |
|
|
for(i=0; i<n_components; i++){ |
1271 |
|
|
for(j=0; j<components_nmol[i]; j++ ){ |
1272 |
|
|
the_molecules[molIndex].setStampID( i ); |
1273 |
|
|
the_molecules[molIndex].setMyIndex( molIndex ); |
1274 |
|
|
the_molecules[molIndex].setGlobalIndex( molIndex ); |
1275 |
|
|
for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) { |
1276 |
|
|
info->molMembershipArray[globalAtomIndex] = molIndex; |
1277 |
|
|
globalAtomIndex++; |
1278 |
|
|
} |
1279 |
|
|
molIndex++; |
1280 |
|
|
} |
1281 |
|
|
} |
1282 |
|
|
|
1283 |
|
|
|
1284 |
|
|
#endif // is_mpi |
1285 |
|
|
|
1286 |
|
|
|
1287 |
|
|
if( info->n_SRI ){ |
1288 |
|
|
|
1289 |
|
|
Exclude::createArray(info->n_SRI); |
1290 |
|
|
the_excludes = new Exclude*[info->n_SRI]; |
1291 |
|
|
for( int ex=0; ex<info->n_SRI; ex++) the_excludes[ex] = new Exclude(ex); |
1292 |
|
|
info->globalExcludes = new int; |
1293 |
|
|
info->n_exclude = info->n_SRI; |
1294 |
|
|
} |
1295 |
|
|
else{ |
1296 |
|
|
|
1297 |
|
|
Exclude::createArray( 1 ); |
1298 |
|
|
the_excludes = new Exclude*; |
1299 |
|
|
the_excludes[0] = new Exclude(0); |
1300 |
|
|
the_excludes[0]->setPair( 0,0 ); |
1301 |
|
|
info->globalExcludes = new int; |
1302 |
|
|
info->globalExcludes[0] = 0; |
1303 |
|
|
info->n_exclude = 0; |
1304 |
|
|
} |
1305 |
|
|
|
1306 |
|
|
// set the arrays into the SimInfo object |
1307 |
|
|
|
1308 |
|
|
info->atoms = the_atoms; |
1309 |
|
|
info->molecules = the_molecules; |
1310 |
|
|
info->nGlobalExcludes = 0; |
1311 |
|
|
info->excludes = the_excludes; |
1312 |
|
|
|
1313 |
|
|
the_ff->setSimInfo( info ); |
1314 |
|
|
|
1315 |
|
|
} |
1316 |
mmeineke |
616 |
|
1317 |
|
|
void SimSetup::makeIntegrator( void ){ |
1318 |
|
|
|
1319 |
tim |
645 |
NVT<RealIntegrator>* myNVT = NULL; |
1320 |
|
|
NPTi<RealIntegrator>* myNPTi = NULL; |
1321 |
|
|
NPTf<RealIntegrator>* myNPTf = NULL; |
1322 |
|
|
NPTim<RealIntegrator>* myNPTim = NULL; |
1323 |
|
|
NPTfm<RealIntegrator>* myNPTfm = NULL; |
1324 |
tim |
658 |
ZConstraint<NVE<RealIntegrator> >* myNVEZCons = NULL; |
1325 |
tim |
660 |
ZConstraint<NVT<RealIntegrator> >* myNVTZCons = NULL; |
1326 |
|
|
ZConstraint<NPTi<RealIntegrator> >* myNPTiZCons = NULL; |
1327 |
|
|
ZConstraint<NPTf<RealIntegrator> >* myNPTfZCons = NULL; |
1328 |
|
|
ZConstraint<NPTim<RealIntegrator> >* myNPTimZCons = NULL; |
1329 |
|
|
ZConstraint<NPTfm<RealIntegrator> >* myNPTfmZCons = NULL; |
1330 |
tim |
658 |
|
1331 |
|
|
cerr << "setting integrator" <<endl; |
1332 |
|
|
|
1333 |
mmeineke |
616 |
switch( ensembleCase ){ |
1334 |
|
|
|
1335 |
|
|
case NVE_ENS: |
1336 |
tim |
645 |
new NVE<RealIntegrator>( info, the_ff ); |
1337 |
mmeineke |
616 |
break; |
1338 |
|
|
|
1339 |
|
|
case NVT_ENS: |
1340 |
tim |
645 |
myNVT = new NVT<RealIntegrator>( info, the_ff ); |
1341 |
mmeineke |
616 |
myNVT->setTargetTemp(globals->getTargetTemp()); |
1342 |
|
|
|
1343 |
|
|
if (globals->haveTauThermostat()) |
1344 |
|
|
myNVT->setTauThermostat(globals->getTauThermostat()); |
1345 |
|
|
|
1346 |
|
|
else { |
1347 |
|
|
sprintf( painCave.errMsg, |
1348 |
|
|
"SimSetup error: If you use the NVT\n" |
1349 |
|
|
" ensemble, you must set tauThermostat.\n"); |
1350 |
|
|
painCave.isFatal = 1; |
1351 |
|
|
simError(); |
1352 |
|
|
} |
1353 |
|
|
break; |
1354 |
|
|
|
1355 |
|
|
case NPTi_ENS: |
1356 |
tim |
645 |
myNPTi = new NPTi<RealIntegrator>( info, the_ff ); |
1357 |
mmeineke |
616 |
myNPTi->setTargetTemp( globals->getTargetTemp() ); |
1358 |
|
|
|
1359 |
|
|
if (globals->haveTargetPressure()) |
1360 |
|
|
myNPTi->setTargetPressure(globals->getTargetPressure()); |
1361 |
|
|
else { |
1362 |
|
|
sprintf( painCave.errMsg, |
1363 |
|
|
"SimSetup error: If you use a constant pressure\n" |
1364 |
|
|
" ensemble, you must set targetPressure in the BASS file.\n"); |
1365 |
|
|
painCave.isFatal = 1; |
1366 |
|
|
simError(); |
1367 |
|
|
} |
1368 |
|
|
|
1369 |
|
|
if( globals->haveTauThermostat() ) |
1370 |
|
|
myNPTi->setTauThermostat( globals->getTauThermostat() ); |
1371 |
|
|
else{ |
1372 |
|
|
sprintf( painCave.errMsg, |
1373 |
|
|
"SimSetup error: If you use an NPT\n" |
1374 |
|
|
" ensemble, you must set tauThermostat.\n"); |
1375 |
|
|
painCave.isFatal = 1; |
1376 |
|
|
simError(); |
1377 |
|
|
} |
1378 |
|
|
|
1379 |
|
|
if( globals->haveTauBarostat() ) |
1380 |
|
|
myNPTi->setTauBarostat( globals->getTauBarostat() ); |
1381 |
|
|
else{ |
1382 |
|
|
sprintf( painCave.errMsg, |
1383 |
|
|
"SimSetup error: If you use an NPT\n" |
1384 |
|
|
" ensemble, you must set tauBarostat.\n"); |
1385 |
|
|
painCave.isFatal = 1; |
1386 |
|
|
simError(); |
1387 |
|
|
} |
1388 |
|
|
break; |
1389 |
|
|
|
1390 |
|
|
case NPTf_ENS: |
1391 |
tim |
645 |
myNPTf = new NPTf<RealIntegrator>( info, the_ff ); |
1392 |
mmeineke |
616 |
myNPTf->setTargetTemp( globals->getTargetTemp()); |
1393 |
|
|
|
1394 |
|
|
if (globals->haveTargetPressure()) |
1395 |
|
|
myNPTf->setTargetPressure(globals->getTargetPressure()); |
1396 |
|
|
else { |
1397 |
|
|
sprintf( painCave.errMsg, |
1398 |
|
|
"SimSetup error: If you use a constant pressure\n" |
1399 |
|
|
" ensemble, you must set targetPressure in the BASS file.\n"); |
1400 |
|
|
painCave.isFatal = 1; |
1401 |
|
|
simError(); |
1402 |
|
|
} |
1403 |
|
|
|
1404 |
|
|
if( globals->haveTauThermostat() ) |
1405 |
|
|
myNPTf->setTauThermostat( globals->getTauThermostat() ); |
1406 |
|
|
else{ |
1407 |
|
|
sprintf( painCave.errMsg, |
1408 |
|
|
"SimSetup error: If you use an NPT\n" |
1409 |
|
|
" ensemble, you must set tauThermostat.\n"); |
1410 |
|
|
painCave.isFatal = 1; |
1411 |
|
|
simError(); |
1412 |
|
|
} |
1413 |
|
|
|
1414 |
|
|
if( globals->haveTauBarostat() ) |
1415 |
|
|
myNPTf->setTauBarostat( globals->getTauBarostat() ); |
1416 |
|
|
else{ |
1417 |
|
|
sprintf( painCave.errMsg, |
1418 |
|
|
"SimSetup error: If you use an NPT\n" |
1419 |
|
|
" ensemble, you must set tauBarostat.\n"); |
1420 |
|
|
painCave.isFatal = 1; |
1421 |
|
|
simError(); |
1422 |
|
|
} |
1423 |
|
|
break; |
1424 |
|
|
|
1425 |
|
|
case NPTim_ENS: |
1426 |
tim |
645 |
myNPTim = new NPTim<RealIntegrator>( info, the_ff ); |
1427 |
mmeineke |
616 |
myNPTim->setTargetTemp( globals->getTargetTemp()); |
1428 |
|
|
|
1429 |
|
|
if (globals->haveTargetPressure()) |
1430 |
|
|
myNPTim->setTargetPressure(globals->getTargetPressure()); |
1431 |
|
|
else { |
1432 |
|
|
sprintf( painCave.errMsg, |
1433 |
|
|
"SimSetup error: If you use a constant pressure\n" |
1434 |
|
|
" ensemble, you must set targetPressure in the BASS file.\n"); |
1435 |
|
|
painCave.isFatal = 1; |
1436 |
|
|
simError(); |
1437 |
|
|
} |
1438 |
|
|
|
1439 |
|
|
if( globals->haveTauThermostat() ) |
1440 |
|
|
myNPTim->setTauThermostat( globals->getTauThermostat() ); |
1441 |
|
|
else{ |
1442 |
|
|
sprintf( painCave.errMsg, |
1443 |
|
|
"SimSetup error: If you use an NPT\n" |
1444 |
|
|
" ensemble, you must set tauThermostat.\n"); |
1445 |
|
|
painCave.isFatal = 1; |
1446 |
|
|
simError(); |
1447 |
|
|
} |
1448 |
|
|
|
1449 |
|
|
if( globals->haveTauBarostat() ) |
1450 |
|
|
myNPTim->setTauBarostat( globals->getTauBarostat() ); |
1451 |
|
|
else{ |
1452 |
|
|
sprintf( painCave.errMsg, |
1453 |
|
|
"SimSetup error: If you use an NPT\n" |
1454 |
|
|
" ensemble, you must set tauBarostat.\n"); |
1455 |
|
|
painCave.isFatal = 1; |
1456 |
|
|
simError(); |
1457 |
|
|
} |
1458 |
|
|
break; |
1459 |
|
|
|
1460 |
|
|
case NPTfm_ENS: |
1461 |
tim |
645 |
myNPTfm = new NPTfm<RealIntegrator>( info, the_ff ); |
1462 |
mmeineke |
616 |
myNPTfm->setTargetTemp( globals->getTargetTemp()); |
1463 |
|
|
|
1464 |
|
|
if (globals->haveTargetPressure()) |
1465 |
|
|
myNPTfm->setTargetPressure(globals->getTargetPressure()); |
1466 |
|
|
else { |
1467 |
|
|
sprintf( painCave.errMsg, |
1468 |
|
|
"SimSetup error: If you use a constant pressure\n" |
1469 |
|
|
" ensemble, you must set targetPressure in the BASS file.\n"); |
1470 |
|
|
painCave.isFatal = 1; |
1471 |
|
|
simError(); |
1472 |
|
|
} |
1473 |
|
|
|
1474 |
|
|
if( globals->haveTauThermostat() ) |
1475 |
|
|
myNPTfm->setTauThermostat( globals->getTauThermostat() ); |
1476 |
|
|
else{ |
1477 |
|
|
sprintf( painCave.errMsg, |
1478 |
|
|
"SimSetup error: If you use an NPT\n" |
1479 |
|
|
" ensemble, you must set tauThermostat.\n"); |
1480 |
|
|
painCave.isFatal = 1; |
1481 |
|
|
simError(); |
1482 |
|
|
} |
1483 |
|
|
|
1484 |
|
|
if( globals->haveTauBarostat() ) |
1485 |
|
|
myNPTfm->setTauBarostat( globals->getTauBarostat() ); |
1486 |
|
|
else{ |
1487 |
|
|
sprintf( painCave.errMsg, |
1488 |
|
|
"SimSetup error: If you use an NPT\n" |
1489 |
|
|
" ensemble, you must set tauBarostat.\n"); |
1490 |
|
|
painCave.isFatal = 1; |
1491 |
|
|
simError(); |
1492 |
|
|
} |
1493 |
|
|
break; |
1494 |
tim |
658 |
|
1495 |
|
|
case NVEZCONS_ENS: |
1496 |
mmeineke |
616 |
|
1497 |
tim |
660 |
|
1498 |
|
|
//setup index of z-constraint molecules, z-constraint sampel time |
1499 |
|
|
//and z-constraint force output name. These parameter should be known |
1500 |
|
|
//before constructing the z-constraint integrator |
1501 |
|
|
setupZConstraint(); |
1502 |
tim |
658 |
|
1503 |
tim |
660 |
myNVEZCons = new ZConstraint<NVE<RealIntegrator> >( info, the_ff ); |
1504 |
|
|
|
1505 |
|
|
break; |
1506 |
|
|
|
1507 |
|
|
|
1508 |
|
|
case NVTZCONS_ENS: |
1509 |
|
|
|
1510 |
|
|
setupZConstraint(); |
1511 |
|
|
|
1512 |
|
|
myNVTZCons = new ZConstraint<NVT<RealIntegrator> >( info, the_ff ); |
1513 |
|
|
myNVTZCons->setTargetTemp(globals->getTargetTemp()); |
1514 |
tim |
658 |
|
1515 |
tim |
660 |
if (globals->haveTauThermostat()) |
1516 |
|
|
myNVTZCons->setTauThermostat(globals->getTauThermostat()); |
1517 |
|
|
|
1518 |
|
|
else { |
1519 |
|
|
sprintf( painCave.errMsg, |
1520 |
|
|
"SimSetup error: If you use the NVT\n" |
1521 |
|
|
" ensemble, you must set tauThermostat.\n"); |
1522 |
|
|
painCave.isFatal = 1; |
1523 |
|
|
simError(); |
1524 |
|
|
} |
1525 |
|
|
break; |
1526 |
|
|
|
1527 |
|
|
case NPTiZCONS_ENS: |
1528 |
|
|
|
1529 |
|
|
setupZConstraint(); |
1530 |
|
|
|
1531 |
|
|
myNPTiZCons = new ZConstraint<NPTi<RealIntegrator> >( info, the_ff ); |
1532 |
|
|
myNPTiZCons->setTargetTemp( globals->getTargetTemp() ); |
1533 |
|
|
|
1534 |
|
|
if (globals->haveTargetPressure()) |
1535 |
|
|
myNPTiZCons->setTargetPressure(globals->getTargetPressure()); |
1536 |
|
|
else { |
1537 |
|
|
sprintf( painCave.errMsg, |
1538 |
|
|
"SimSetup error: If you use a constant pressure\n" |
1539 |
|
|
" ensemble, you must set targetPressure in the BASS file.\n"); |
1540 |
|
|
painCave.isFatal = 1; |
1541 |
|
|
simError(); |
1542 |
|
|
} |
1543 |
|
|
|
1544 |
|
|
if( globals->haveTauThermostat() ) |
1545 |
|
|
myNPTiZCons->setTauThermostat( globals->getTauThermostat() ); |
1546 |
|
|
else{ |
1547 |
|
|
sprintf( painCave.errMsg, |
1548 |
|
|
"SimSetup error: If you use an NPT\n" |
1549 |
|
|
" ensemble, you must set tauThermostat.\n"); |
1550 |
|
|
painCave.isFatal = 1; |
1551 |
|
|
simError(); |
1552 |
|
|
} |
1553 |
|
|
|
1554 |
|
|
if( globals->haveTauBarostat() ) |
1555 |
|
|
myNPTiZCons->setTauBarostat( globals->getTauBarostat() ); |
1556 |
|
|
else{ |
1557 |
|
|
sprintf( painCave.errMsg, |
1558 |
|
|
"SimSetup error: If you use an NPT\n" |
1559 |
|
|
" ensemble, you must set tauBarostat.\n"); |
1560 |
|
|
painCave.isFatal = 1; |
1561 |
|
|
simError(); |
1562 |
|
|
} |
1563 |
|
|
|
1564 |
|
|
break; |
1565 |
tim |
658 |
|
1566 |
tim |
660 |
case NPTfZCONS_ENS: |
1567 |
|
|
|
1568 |
|
|
setupZConstraint(); |
1569 |
|
|
|
1570 |
|
|
myNPTfZCons = new ZConstraint<NPTf<RealIntegrator> >( info, the_ff ); |
1571 |
|
|
myNPTfZCons->setTargetTemp( globals->getTargetTemp()); |
1572 |
tim |
658 |
|
1573 |
tim |
660 |
if (globals->haveTargetPressure()) |
1574 |
|
|
myNPTfZCons->setTargetPressure(globals->getTargetPressure()); |
1575 |
|
|
else { |
1576 |
|
|
sprintf( painCave.errMsg, |
1577 |
|
|
"SimSetup error: If you use a constant pressure\n" |
1578 |
|
|
" ensemble, you must set targetPressure in the BASS file.\n"); |
1579 |
|
|
painCave.isFatal = 1; |
1580 |
|
|
simError(); |
1581 |
|
|
} |
1582 |
|
|
|
1583 |
|
|
if( globals->haveTauThermostat() ) |
1584 |
|
|
myNPTfZCons->setTauThermostat( globals->getTauThermostat() ); |
1585 |
|
|
else{ |
1586 |
|
|
sprintf( painCave.errMsg, |
1587 |
|
|
"SimSetup error: If you use an NPT\n" |
1588 |
|
|
" ensemble, you must set tauThermostat.\n"); |
1589 |
|
|
painCave.isFatal = 1; |
1590 |
|
|
simError(); |
1591 |
|
|
} |
1592 |
|
|
|
1593 |
|
|
if( globals->haveTauBarostat() ) |
1594 |
|
|
myNPTfZCons->setTauBarostat( globals->getTauBarostat() ); |
1595 |
|
|
else{ |
1596 |
|
|
sprintf( painCave.errMsg, |
1597 |
|
|
"SimSetup error: If you use an NPT\n" |
1598 |
|
|
" ensemble, you must set tauBarostat.\n"); |
1599 |
|
|
painCave.isFatal = 1; |
1600 |
|
|
simError(); |
1601 |
|
|
} |
1602 |
|
|
|
1603 |
|
|
break; |
1604 |
tim |
658 |
|
1605 |
tim |
660 |
case NPTimZCONS_ENS: |
1606 |
|
|
|
1607 |
|
|
setupZConstraint(); |
1608 |
|
|
|
1609 |
|
|
myNPTimZCons = new ZConstraint<NPTim<RealIntegrator> >( info, the_ff ); |
1610 |
|
|
myNPTimZCons->setTargetTemp( globals->getTargetTemp()); |
1611 |
|
|
|
1612 |
|
|
if (globals->haveTargetPressure()) |
1613 |
|
|
myNPTimZCons->setTargetPressure(globals->getTargetPressure()); |
1614 |
|
|
else { |
1615 |
|
|
sprintf( painCave.errMsg, |
1616 |
|
|
"SimSetup error: If you use a constant pressure\n" |
1617 |
|
|
" ensemble, you must set targetPressure in the BASS file.\n"); |
1618 |
|
|
painCave.isFatal = 1; |
1619 |
|
|
simError(); |
1620 |
|
|
} |
1621 |
|
|
|
1622 |
|
|
if( globals->haveTauThermostat() ) |
1623 |
|
|
myNPTimZCons->setTauThermostat( globals->getTauThermostat() ); |
1624 |
|
|
else{ |
1625 |
|
|
sprintf( painCave.errMsg, |
1626 |
|
|
"SimSetup error: If you use an NPT\n" |
1627 |
|
|
" ensemble, you must set tauThermostat.\n"); |
1628 |
|
|
painCave.isFatal = 1; |
1629 |
|
|
simError(); |
1630 |
|
|
} |
1631 |
|
|
|
1632 |
|
|
if( globals->haveTauBarostat() ) |
1633 |
|
|
myNPTimZCons->setTauBarostat( globals->getTauBarostat() ); |
1634 |
|
|
else{ |
1635 |
|
|
sprintf( painCave.errMsg, |
1636 |
|
|
"SimSetup error: If you use an NPT\n" |
1637 |
|
|
" ensemble, you must set tauBarostat.\n"); |
1638 |
|
|
painCave.isFatal = 1; |
1639 |
|
|
simError(); |
1640 |
|
|
} |
1641 |
|
|
|
1642 |
tim |
658 |
break; |
1643 |
tim |
660 |
|
1644 |
|
|
case NPTfmZCONS_ENS: |
1645 |
|
|
|
1646 |
|
|
setupZConstraint(); |
1647 |
|
|
|
1648 |
|
|
myNPTfmZCons = new ZConstraint<NPTfm<RealIntegrator> >( info, the_ff ); |
1649 |
|
|
myNPTfmZCons->setTargetTemp( globals->getTargetTemp()); |
1650 |
|
|
|
1651 |
|
|
if (globals->haveTargetPressure()) |
1652 |
|
|
myNPTfmZCons->setTargetPressure(globals->getTargetPressure()); |
1653 |
|
|
else { |
1654 |
|
|
sprintf( painCave.errMsg, |
1655 |
|
|
"SimSetup error: If you use a constant pressure\n" |
1656 |
|
|
" ensemble, you must set targetPressure in the BASS file.\n"); |
1657 |
|
|
painCave.isFatal = 1; |
1658 |
|
|
simError(); |
1659 |
tim |
658 |
} |
1660 |
|
|
|
1661 |
tim |
660 |
if( globals->haveTauThermostat() ) |
1662 |
|
|
myNPTfmZCons->setTauThermostat( globals->getTauThermostat() ); |
1663 |
|
|
else{ |
1664 |
|
|
sprintf( painCave.errMsg, |
1665 |
|
|
"SimSetup error: If you use an NPT\n" |
1666 |
|
|
" ensemble, you must set tauThermostat.\n"); |
1667 |
|
|
painCave.isFatal = 1; |
1668 |
|
|
simError(); |
1669 |
|
|
} |
1670 |
|
|
|
1671 |
|
|
if( globals->haveTauBarostat() ) |
1672 |
|
|
myNPTfmZCons->setTauBarostat( globals->getTauBarostat() ); |
1673 |
|
|
else{ |
1674 |
|
|
sprintf( painCave.errMsg, |
1675 |
|
|
"SimSetup error: If you use an NPT\n" |
1676 |
|
|
" ensemble, you must set tauBarostat.\n"); |
1677 |
|
|
painCave.isFatal = 1; |
1678 |
|
|
simError(); |
1679 |
|
|
} |
1680 |
|
|
break; |
1681 |
|
|
|
1682 |
|
|
|
1683 |
|
|
|
1684 |
mmeineke |
616 |
default: |
1685 |
|
|
sprintf( painCave.errMsg, |
1686 |
|
|
"SimSetup Error. Unrecognized ensemble in case statement.\n"); |
1687 |
|
|
painCave.isFatal = 1; |
1688 |
|
|
simError(); |
1689 |
|
|
} |
1690 |
|
|
|
1691 |
|
|
} |
1692 |
|
|
|
1693 |
|
|
void SimSetup::initFortran( void ){ |
1694 |
|
|
|
1695 |
|
|
info->refreshSim(); |
1696 |
|
|
|
1697 |
|
|
if( !strcmp( info->mixingRule, "standard") ){ |
1698 |
|
|
the_ff->initForceField( LB_MIXING_RULE ); |
1699 |
|
|
} |
1700 |
|
|
else if( !strcmp( info->mixingRule, "explicit") ){ |
1701 |
|
|
the_ff->initForceField( EXPLICIT_MIXING_RULE ); |
1702 |
|
|
} |
1703 |
|
|
else{ |
1704 |
|
|
sprintf( painCave.errMsg, |
1705 |
|
|
"SimSetup Error: unknown mixing rule -> \"%s\"\n", |
1706 |
|
|
info->mixingRule ); |
1707 |
|
|
painCave.isFatal = 1; |
1708 |
|
|
simError(); |
1709 |
|
|
} |
1710 |
|
|
|
1711 |
|
|
|
1712 |
|
|
#ifdef IS_MPI |
1713 |
|
|
strcpy( checkPointMsg, |
1714 |
|
|
"Successfully intialized the mixingRule for Fortran." ); |
1715 |
|
|
MPIcheckPoint(); |
1716 |
|
|
#endif // is_mpi |
1717 |
|
|
|
1718 |
|
|
} |
1719 |
tim |
660 |
|
1720 |
|
|
void SimSetup::setupZConstraint() |
1721 |
|
|
{ |
1722 |
|
|
if(globals->haveZConsTime()){ |
1723 |
|
|
|
1724 |
|
|
//add sample time of z-constraint into SimInfo's property list |
1725 |
|
|
DoubleData* zconsTimeProp = new DoubleData(); |
1726 |
|
|
zconsTimeProp->setID("zconstime"); |
1727 |
|
|
zconsTimeProp->setData(globals->getZConsTime()); |
1728 |
|
|
info->addProperty(zconsTimeProp); |
1729 |
|
|
} |
1730 |
|
|
else{ |
1731 |
|
|
sprintf( painCave.errMsg, |
1732 |
|
|
"ZConstraint error: If you use an ZConstraint\n" |
1733 |
|
|
" , you must set sample time.\n"); |
1734 |
|
|
painCave.isFatal = 1; |
1735 |
|
|
simError(); |
1736 |
|
|
} |
1737 |
|
|
|
1738 |
|
|
if(globals->haveIndexOfAllZConsMols()){ |
1739 |
|
|
|
1740 |
|
|
//add index of z-constraint molecules into SimInfo's property list |
1741 |
|
|
vector<int> tempIndex = globals->getIndexOfAllZConsMols(); |
1742 |
|
|
|
1743 |
|
|
//sort the index |
1744 |
|
|
sort(tempIndex.begin(), tempIndex.end()); |
1745 |
|
|
|
1746 |
|
|
IndexData* zconsIndex = new IndexData(); |
1747 |
|
|
zconsIndex->setID("zconsindex"); |
1748 |
|
|
zconsIndex->setIndexData(tempIndex); |
1749 |
|
|
info->addProperty(zconsIndex); |
1750 |
|
|
} |
1751 |
|
|
else{ |
1752 |
|
|
sprintf( painCave.errMsg, |
1753 |
|
|
"SimSetup error: If you use an ZConstraint\n" |
1754 |
|
|
" , you must set index of z-constraint molecules.\n"); |
1755 |
|
|
painCave.isFatal = 1; |
1756 |
|
|
simError(); |
1757 |
|
|
|
1758 |
|
|
} |
1759 |
|
|
|
1760 |
|
|
//Determine the name of ouput file and add it into SimInfo's property list |
1761 |
|
|
//Be careful, do not use inFileName, since it is a pointer which |
1762 |
|
|
//point to a string at master node, and slave nodes do not contain that string |
1763 |
|
|
|
1764 |
|
|
string zconsOutput(info->finalName); |
1765 |
|
|
|
1766 |
|
|
zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz"; |
1767 |
|
|
|
1768 |
|
|
StringData* zconsFilename = new StringData(); |
1769 |
|
|
zconsFilename->setID("zconsfilename"); |
1770 |
|
|
zconsFilename->setData(zconsOutput); |
1771 |
|
|
|
1772 |
|
|
info->addProperty(zconsFilename); |
1773 |
|
|
|
1774 |
|
|
} |