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#include <algorithm> |
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#include <cstdlib> |
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#include <iostream> |
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#include <cmath> |
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#include <string> |
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#include "SimSetup.hpp" |
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#include "ReadWrite.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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// some defines for ensemble and Forcefield cases |
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|
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#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 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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|
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|
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#define FF_DUFF 0 |
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#define FF_LJ 1 |
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#define FF_EAM 2 |
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|
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using namespace std; |
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|
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SimSetup::SimSetup(){ |
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|
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isInfoArray = 0; |
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nInfo = 1; |
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|
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stamps = new MakeStamps(); |
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globals = new Globals(); |
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|
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|
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#ifdef IS_MPI |
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strcpy( checkPointMsg, "SimSetup creation successful" ); |
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MPIcheckPoint(); |
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delete globals; |
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} |
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|
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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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|
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|
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void SimSetup::parseFile( char* fileName ){ |
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|
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#ifdef IS_MPI |
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|
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#endif // is_mpi |
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|
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void SimSetup::createSim( void ){ |
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void SimSetup::createSim(void){ |
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|
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MakeStamps *the_stamps; |
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Globals* the_globals; |
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int i, j, k, globalAtomIndex; |
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|
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// gather all of the information from the Bass file |
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|
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|
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gatherInfo(); |
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|
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// creation of complex system objects |
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|
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sysObjectsCreation(); |
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|
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|
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|
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// initialize the arrays |
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|
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|
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|
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makeMolecules(); |
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info->identArray = new int[info->n_atoms]; |
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for(i=0; i<info->n_atoms; i++){ |
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info->identArray[i] = the_atoms[i]->getIdent(); |
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} |
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|
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|
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// check on the post processing info |
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|
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|
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finalInfoCheck(); |
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|
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|
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|
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|
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// initialize the system coordinates |
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|
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initSystemCoords(); |
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|
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if( !isInfoArray ) initSystemCoords(); |
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|
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// make the output filenames |
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|
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makeOutNames(); |
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|
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|
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|
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|
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|
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|
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|
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|
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|
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// make the integrator |
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|
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makeIntegrator(); |
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|
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NVT* myNVT = NULL; |
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NPTi* myNPTi = NULL; |
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NPTf* myNPTf = NULL; |
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NPTim* myNPTim = NULL; |
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NPTfm* myNPTfm = NULL; |
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|
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switch( ensembleCase ){ |
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|
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case NVE_ENS: |
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new NVE( info, the_ff ); |
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break; |
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|
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case NVT_ENS: |
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myNVT = new NVT( info, the_ff ); |
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myNVT->setTargetTemp(the_globals->getTargetTemp()); |
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|
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if (the_globals->haveTauThermostat()) |
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myNVT->setTauThermostat(the_globals->getTauThermostat()); |
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|
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else { |
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sprintf( painCave.errMsg, |
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"SimSetup error: If you use the NVT\n" |
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" ensemble, you must set tauThermostat.\n"); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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break; |
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|
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case NPTi_ENS: |
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myNPTi = new NPTi( info, the_ff ); |
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myNPTi->setTargetTemp( the_globals->getTargetTemp() ); |
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|
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if (the_globals->haveTargetPressure()) |
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myNPTi->setTargetPressure(the_globals->getTargetPressure()); |
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else { |
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sprintf( painCave.errMsg, |
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"SimSetup error: If you use a constant pressure\n" |
170 |
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" ensemble, you must set targetPressure in the BASS file.\n"); |
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painCave.isFatal = 1; |
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simError(); |
173 |
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} |
174 |
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|
175 |
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if( the_globals->haveTauThermostat() ) |
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myNPTi->setTauThermostat( the_globals->getTauThermostat() ); |
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else{ |
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sprintf( painCave.errMsg, |
179 |
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"SimSetup error: If you use an NPT\n" |
180 |
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" ensemble, you must set tauThermostat.\n"); |
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painCave.isFatal = 1; |
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simError(); |
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} |
184 |
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|
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if( the_globals->haveTauBarostat() ) |
186 |
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myNPTi->setTauBarostat( the_globals->getTauBarostat() ); |
187 |
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else{ |
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sprintf( painCave.errMsg, |
189 |
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"SimSetup error: If you use an NPT\n" |
190 |
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" ensemble, you must set tauBarostat.\n"); |
191 |
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painCave.isFatal = 1; |
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simError(); |
193 |
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} |
194 |
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break; |
195 |
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|
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case NPTf_ENS: |
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myNPTf = new NPTf( info, the_ff ); |
198 |
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myNPTf->setTargetTemp( the_globals->getTargetTemp()); |
199 |
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|
200 |
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if (the_globals->haveTargetPressure()) |
201 |
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myNPTf->setTargetPressure(the_globals->getTargetPressure()); |
202 |
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else { |
203 |
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sprintf( painCave.errMsg, |
204 |
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"SimSetup error: If you use a constant pressure\n" |
205 |
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" ensemble, you must set targetPressure in the BASS file.\n"); |
206 |
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painCave.isFatal = 1; |
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simError(); |
208 |
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} |
209 |
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|
210 |
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if( the_globals->haveTauThermostat() ) |
211 |
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myNPTf->setTauThermostat( the_globals->getTauThermostat() ); |
212 |
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else{ |
213 |
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sprintf( painCave.errMsg, |
214 |
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"SimSetup error: If you use an NPT\n" |
215 |
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" ensemble, you must set tauThermostat.\n"); |
216 |
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painCave.isFatal = 1; |
217 |
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simError(); |
218 |
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} |
219 |
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|
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if( the_globals->haveTauBarostat() ) |
221 |
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myNPTf->setTauBarostat( the_globals->getTauBarostat() ); |
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else{ |
223 |
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sprintf( painCave.errMsg, |
224 |
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"SimSetup error: If you use an NPT\n" |
225 |
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" ensemble, you must set tauBarostat.\n"); |
226 |
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painCave.isFatal = 1; |
227 |
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simError(); |
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} |
229 |
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break; |
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|
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case NPTim_ENS: |
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myNPTim = new NPTim( info, the_ff ); |
233 |
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myNPTim->setTargetTemp( the_globals->getTargetTemp()); |
234 |
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|
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if (the_globals->haveTargetPressure()) |
236 |
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myNPTim->setTargetPressure(the_globals->getTargetPressure()); |
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else { |
238 |
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sprintf( painCave.errMsg, |
239 |
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"SimSetup error: If you use a constant pressure\n" |
240 |
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" ensemble, you must set targetPressure in the BASS file.\n"); |
241 |
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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if( the_globals->haveTauThermostat() ) |
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myNPTim->setTauThermostat( the_globals->getTauThermostat() ); |
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else{ |
248 |
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sprintf( painCave.errMsg, |
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"SimSetup error: If you use an NPT\n" |
250 |
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" ensemble, you must set tauThermostat.\n"); |
251 |
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painCave.isFatal = 1; |
252 |
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simError(); |
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} |
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|
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if( the_globals->haveTauBarostat() ) |
256 |
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myNPTim->setTauBarostat( the_globals->getTauBarostat() ); |
257 |
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else{ |
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sprintf( painCave.errMsg, |
259 |
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"SimSetup error: If you use an NPT\n" |
260 |
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" ensemble, you must set tauBarostat.\n"); |
261 |
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painCave.isFatal = 1; |
262 |
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simError(); |
263 |
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} |
264 |
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break; |
265 |
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|
266 |
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case NPTfm_ENS: |
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myNPTfm = new NPTfm( info, the_ff ); |
268 |
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myNPTfm->setTargetTemp( the_globals->getTargetTemp()); |
269 |
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|
270 |
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if (the_globals->haveTargetPressure()) |
271 |
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myNPTfm->setTargetPressure(the_globals->getTargetPressure()); |
272 |
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else { |
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sprintf( painCave.errMsg, |
274 |
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"SimSetup error: If you use a constant pressure\n" |
275 |
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" ensemble, you must set targetPressure in the BASS file.\n"); |
276 |
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painCave.isFatal = 1; |
277 |
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simError(); |
278 |
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} |
279 |
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|
280 |
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if( the_globals->haveTauThermostat() ) |
281 |
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myNPTfm->setTauThermostat( the_globals->getTauThermostat() ); |
282 |
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else{ |
283 |
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sprintf( painCave.errMsg, |
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"SimSetup error: If you use an NPT\n" |
285 |
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" ensemble, you must set tauThermostat.\n"); |
286 |
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painCave.isFatal = 1; |
287 |
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simError(); |
288 |
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} |
289 |
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|
290 |
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if( the_globals->haveTauBarostat() ) |
291 |
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myNPTfm->setTauBarostat( the_globals->getTauBarostat() ); |
292 |
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else{ |
293 |
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sprintf( painCave.errMsg, |
294 |
– |
"SimSetup error: If you use an NPT\n" |
295 |
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" ensemble, you must set tauBarostat.\n"); |
296 |
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painCave.isFatal = 1; |
297 |
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simError(); |
298 |
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} |
299 |
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break; |
300 |
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|
301 |
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default: |
302 |
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sprintf( painCave.errMsg, |
303 |
– |
"SimSetup Error. Unrecognized ensemble in case statement.\n"); |
304 |
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painCave.isFatal = 1; |
305 |
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simError(); |
306 |
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} |
307 |
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|
308 |
– |
|
123 |
|
#ifdef IS_MPI |
124 |
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mpiSim->mpiRefresh(); |
125 |
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#endif |
126 |
|
|
127 |
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// initialize the Fortran |
128 |
|
|
129 |
+ |
initFortran(); |
130 |
|
|
316 |
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info->refreshSim(); |
317 |
– |
|
318 |
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if( !strcmp( info->mixingRule, "standard") ){ |
319 |
– |
the_ff->initForceField( LB_MIXING_RULE ); |
320 |
– |
} |
321 |
– |
else if( !strcmp( info->mixingRule, "explicit") ){ |
322 |
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the_ff->initForceField( EXPLICIT_MIXING_RULE ); |
323 |
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} |
324 |
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else{ |
325 |
– |
sprintf( painCave.errMsg, |
326 |
– |
"SimSetup Error: unknown mixing rule -> \"%s\"\n", |
327 |
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info->mixingRule ); |
328 |
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painCave.isFatal = 1; |
329 |
– |
simError(); |
330 |
– |
} |
131 |
|
|
132 |
|
|
333 |
– |
#ifdef IS_MPI |
334 |
– |
strcpy( checkPointMsg, |
335 |
– |
"Successfully intialized the mixingRule for Fortran." ); |
336 |
– |
MPIcheckPoint(); |
337 |
– |
#endif // is_mpi |
133 |
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} |
134 |
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|
135 |
|
|
136 |
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void SimSetup::makeMolecules( void ){ |
137 |
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|
138 |
+ |
int k,l; |
139 |
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int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset; |
140 |
< |
molInit info; |
140 |
> |
molInit molInfo; |
141 |
|
DirectionalAtom* dAtom; |
142 |
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LinkedAssign* extras; |
143 |
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LinkedAssign* current_extra; |
160 |
|
|
161 |
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double ux, uy, uz, u, uSqr; |
162 |
|
|
163 |
< |
atomOffset = 0; |
368 |
< |
excludeOffset = 0; |
369 |
< |
for(i=0; i<info->n_mol; i++){ |
163 |
> |
for(k=0; k<nInfo; k++){ |
164 |
|
|
165 |
< |
stampID = the_molecules[i].getStampID(); |
165 |
> |
the_ff->setSimInfo( &(info[k]) ); |
166 |
|
|
167 |
< |
info.nAtoms = comp_stamps[stampID]->getNAtoms(); |
168 |
< |
info.nBonds = comp_stamps[stampID]->getNBonds(); |
169 |
< |
info.nBends = comp_stamps[stampID]->getNBends(); |
170 |
< |
info.nTorsions = comp_stamps[stampID]->getNTorsions(); |
171 |
< |
info.nExcludes = info.nBonds + info.nBends + info.nTorsions; |
378 |
< |
|
379 |
< |
info.myAtoms = &the_atoms[atomOffset]; |
380 |
< |
info.myExcludes = &the_excludes[excludeOffset]; |
381 |
< |
info.myBonds = new Bond*[info.nBonds]; |
382 |
< |
info.myBends = new Bend*[info.nBends]; |
383 |
< |
info.myTorsions = new Torsion*[info.nTorsions]; |
167 |
> |
atomOffset = 0; |
168 |
> |
excludeOffset = 0; |
169 |
> |
for(i=0; i<info[k].n_mol; i++){ |
170 |
> |
|
171 |
> |
stampID = info[k].molecules[i].getStampID(); |
172 |
|
|
173 |
< |
theBonds = new bond_pair[info.nBonds]; |
174 |
< |
theBends = new bend_set[info.nBends]; |
175 |
< |
theTorsions = new torsion_set[info.nTorsions]; |
173 |
> |
molInfo.nAtoms = comp_stamps[stampID]->getNAtoms(); |
174 |
> |
molInfo.nBonds = comp_stamps[stampID]->getNBonds(); |
175 |
> |
molInfo.nBends = comp_stamps[stampID]->getNBends(); |
176 |
> |
molInfo.nTorsions = comp_stamps[stampID]->getNTorsions(); |
177 |
> |
molInfo.nExcludes = molInfo.nBonds + molInfo.nBends + molInfo.nTorsions; |
178 |
> |
|
179 |
> |
molInfo.myAtoms = &(info[k].atoms[atomOffset]); |
180 |
> |
molInfo.myExcludes = &(info[k].excludes[excludeOffset]); |
181 |
> |
molInfo.myBonds = new Bond*[molInfo.nBonds]; |
182 |
> |
molInfo.myBends = new Bend*[molInfo.nBends]; |
183 |
> |
molInfo.myTorsions = new Torsion*[molInfo.nTorsions]; |
184 |
> |
|
185 |
> |
theBonds = new bond_pair[molInfo.nBonds]; |
186 |
> |
theBends = new bend_set[molInfo.nBends]; |
187 |
> |
theTorsions = new torsion_set[molInfo.nTorsions]; |
188 |
|
|
189 |
< |
// make the Atoms |
189 |
> |
// make the Atoms |
190 |
|
|
191 |
< |
for(j=0; j<info.nAtoms; j++){ |
192 |
< |
|
193 |
< |
currentAtom = comp_stamps[stampID]->getAtom( j ); |
194 |
< |
if( currentAtom->haveOrientation() ){ |
395 |
< |
|
396 |
< |
dAtom = new DirectionalAtom(j + atomOffset); |
397 |
< |
info->n_oriented++; |
398 |
< |
info.myAtoms[j] = dAtom; |
399 |
< |
|
400 |
< |
ux = currentAtom->getOrntX(); |
401 |
< |
uy = currentAtom->getOrntY(); |
402 |
< |
uz = currentAtom->getOrntZ(); |
403 |
< |
|
404 |
< |
uSqr = (ux * ux) + (uy * uy) + (uz * uz); |
405 |
< |
|
406 |
< |
u = sqrt( uSqr ); |
407 |
< |
ux = ux / u; |
408 |
< |
uy = uy / u; |
409 |
< |
uz = uz / u; |
410 |
< |
|
411 |
< |
dAtom->setSUx( ux ); |
412 |
< |
dAtom->setSUy( uy ); |
413 |
< |
dAtom->setSUz( uz ); |
414 |
< |
} |
415 |
< |
else{ |
416 |
< |
info.myAtoms[j] = new GeneralAtom(j + atomOffset); |
417 |
< |
} |
418 |
< |
info.myAtoms[j]->setType( currentAtom->getType() ); |
191 |
> |
for(j=0; j<molInfo.nAtoms; j++){ |
192 |
> |
|
193 |
> |
currentAtom = comp_stamps[stampID]->getAtom( j ); |
194 |
> |
if( currentAtom->haveOrientation() ){ |
195 |
|
|
196 |
+ |
dAtom = new DirectionalAtom( (j + atomOffset), |
197 |
+ |
info[k].getConfiguration() ); |
198 |
+ |
info[k].n_oriented++; |
199 |
+ |
molInfo.myAtoms[j] = dAtom; |
200 |
+ |
|
201 |
+ |
ux = currentAtom->getOrntX(); |
202 |
+ |
uy = currentAtom->getOrntY(); |
203 |
+ |
uz = currentAtom->getOrntZ(); |
204 |
+ |
|
205 |
+ |
uSqr = (ux * ux) + (uy * uy) + (uz * uz); |
206 |
+ |
|
207 |
+ |
u = sqrt( uSqr ); |
208 |
+ |
ux = ux / u; |
209 |
+ |
uy = uy / u; |
210 |
+ |
uz = uz / u; |
211 |
+ |
|
212 |
+ |
dAtom->setSUx( ux ); |
213 |
+ |
dAtom->setSUy( uy ); |
214 |
+ |
dAtom->setSUz( uz ); |
215 |
+ |
} |
216 |
+ |
else{ |
217 |
+ |
molInfo.myAtoms[j] = new GeneralAtom( (j + atomOffset), |
218 |
+ |
info[k].getConfiguration() ); |
219 |
+ |
} |
220 |
+ |
molInfo.myAtoms[j]->setType( currentAtom->getType() ); |
221 |
+ |
|
222 |
|
#ifdef IS_MPI |
223 |
|
|
224 |
< |
info.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] ); |
224 |
> |
molInfo.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] ); |
225 |
|
|
226 |
|
#endif // is_mpi |
227 |
< |
} |
227 |
> |
} |
228 |
|
|
229 |
|
// make the bonds |
230 |
< |
for(j=0; j<info.nBonds; j++){ |
230 |
> |
for(j=0; j<molInfo.nBonds; j++){ |
231 |
|
|
232 |
< |
currentBond = comp_stamps[stampID]->getBond( j ); |
233 |
< |
theBonds[j].a = currentBond->getA() + atomOffset; |
234 |
< |
theBonds[j].b = currentBond->getB() + atomOffset; |
235 |
< |
|
236 |
< |
exI = theBonds[j].a; |
237 |
< |
exJ = theBonds[j].b; |
238 |
< |
|
239 |
< |
// exclude_I must always be the smaller of the pair |
240 |
< |
if( exI > exJ ){ |
241 |
< |
tempEx = exI; |
242 |
< |
exI = exJ; |
243 |
< |
exJ = tempEx; |
244 |
< |
} |
232 |
> |
currentBond = comp_stamps[stampID]->getBond( j ); |
233 |
> |
theBonds[j].a = currentBond->getA() + atomOffset; |
234 |
> |
theBonds[j].b = currentBond->getB() + atomOffset; |
235 |
> |
|
236 |
> |
exI = theBonds[j].a; |
237 |
> |
exJ = theBonds[j].b; |
238 |
> |
|
239 |
> |
// exclude_I must always be the smaller of the pair |
240 |
> |
if( exI > exJ ){ |
241 |
> |
tempEx = exI; |
242 |
> |
exI = exJ; |
243 |
> |
exJ = tempEx; |
244 |
> |
} |
245 |
|
#ifdef IS_MPI |
246 |
< |
tempEx = exI; |
247 |
< |
exI = the_atoms[tempEx]->getGlobalIndex() + 1; |
248 |
< |
tempEx = exJ; |
249 |
< |
exJ = the_atoms[tempEx]->getGlobalIndex() + 1; |
250 |
< |
|
251 |
< |
the_excludes[j+excludeOffset]->setPair( exI, exJ ); |
246 |
> |
tempEx = exI; |
247 |
> |
exI = info[k].atoms[tempEx]->getGlobalIndex() + 1; |
248 |
> |
tempEx = exJ; |
249 |
> |
exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1; |
250 |
> |
|
251 |
> |
info[k].excludes[j+excludeOffset]->setPair( exI, exJ ); |
252 |
|
#else // isn't MPI |
253 |
< |
|
254 |
< |
the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) ); |
253 |
> |
|
254 |
> |
info[k].excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) ); |
255 |
|
#endif //is_mpi |
454 |
– |
} |
455 |
– |
excludeOffset += info.nBonds; |
456 |
– |
|
457 |
– |
//make the bends |
458 |
– |
for(j=0; j<info.nBends; j++){ |
459 |
– |
|
460 |
– |
currentBend = comp_stamps[stampID]->getBend( j ); |
461 |
– |
theBends[j].a = currentBend->getA() + atomOffset; |
462 |
– |
theBends[j].b = currentBend->getB() + atomOffset; |
463 |
– |
theBends[j].c = currentBend->getC() + atomOffset; |
464 |
– |
|
465 |
– |
if( currentBend->haveExtras() ){ |
466 |
– |
|
467 |
– |
extras = currentBend->getExtras(); |
468 |
– |
current_extra = extras; |
469 |
– |
|
470 |
– |
while( current_extra != NULL ){ |
471 |
– |
if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){ |
472 |
– |
|
473 |
– |
switch( current_extra->getType() ){ |
474 |
– |
|
475 |
– |
case 0: |
476 |
– |
theBends[j].ghost = |
477 |
– |
current_extra->getInt() + atomOffset; |
478 |
– |
theBends[j].isGhost = 1; |
479 |
– |
break; |
480 |
– |
|
481 |
– |
case 1: |
482 |
– |
theBends[j].ghost = |
483 |
– |
(int)current_extra->getDouble() + atomOffset; |
484 |
– |
theBends[j].isGhost = 1; |
485 |
– |
break; |
486 |
– |
|
487 |
– |
default: |
488 |
– |
sprintf( painCave.errMsg, |
489 |
– |
"SimSetup Error: ghostVectorSource was neither a " |
490 |
– |
"double nor an int.\n" |
491 |
– |
"-->Bend[%d] in %s\n", |
492 |
– |
j, comp_stamps[stampID]->getID() ); |
493 |
– |
painCave.isFatal = 1; |
494 |
– |
simError(); |
495 |
– |
} |
496 |
– |
} |
497 |
– |
|
498 |
– |
else{ |
499 |
– |
|
500 |
– |
sprintf( painCave.errMsg, |
501 |
– |
"SimSetup Error: unhandled bend assignment:\n" |
502 |
– |
" -->%s in Bend[%d] in %s\n", |
503 |
– |
current_extra->getlhs(), |
504 |
– |
j, comp_stamps[stampID]->getID() ); |
505 |
– |
painCave.isFatal = 1; |
506 |
– |
simError(); |
507 |
– |
} |
508 |
– |
|
509 |
– |
current_extra = current_extra->getNext(); |
510 |
– |
} |
256 |
|
} |
257 |
< |
|
513 |
< |
if( !theBends[j].isGhost ){ |
514 |
< |
|
515 |
< |
exI = theBends[j].a; |
516 |
< |
exJ = theBends[j].c; |
517 |
< |
} |
518 |
< |
else{ |
519 |
< |
|
520 |
< |
exI = theBends[j].a; |
521 |
< |
exJ = theBends[j].b; |
522 |
< |
} |
257 |
> |
excludeOffset += molInfo.nBonds; |
258 |
|
|
259 |
< |
// exclude_I must always be the smaller of the pair |
260 |
< |
if( exI > exJ ){ |
261 |
< |
tempEx = exI; |
262 |
< |
exI = exJ; |
263 |
< |
exJ = tempEx; |
259 |
> |
//make the bends |
260 |
> |
for(j=0; j<molInfo.nBends; j++){ |
261 |
> |
|
262 |
> |
currentBend = comp_stamps[stampID]->getBend( j ); |
263 |
> |
theBends[j].a = currentBend->getA() + atomOffset; |
264 |
> |
theBends[j].b = currentBend->getB() + atomOffset; |
265 |
> |
theBends[j].c = currentBend->getC() + atomOffset; |
266 |
> |
|
267 |
> |
if( currentBend->haveExtras() ){ |
268 |
> |
|
269 |
> |
extras = currentBend->getExtras(); |
270 |
> |
current_extra = extras; |
271 |
> |
|
272 |
> |
while( current_extra != NULL ){ |
273 |
> |
if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){ |
274 |
> |
|
275 |
> |
switch( current_extra->getType() ){ |
276 |
> |
|
277 |
> |
case 0: |
278 |
> |
theBends[j].ghost = |
279 |
> |
current_extra->getInt() + atomOffset; |
280 |
> |
theBends[j].isGhost = 1; |
281 |
> |
break; |
282 |
> |
|
283 |
> |
case 1: |
284 |
> |
theBends[j].ghost = |
285 |
> |
(int)current_extra->getDouble() + atomOffset; |
286 |
> |
theBends[j].isGhost = 1; |
287 |
> |
break; |
288 |
> |
|
289 |
> |
default: |
290 |
> |
sprintf( painCave.errMsg, |
291 |
> |
"SimSetup Error: ghostVectorSource was neither a " |
292 |
> |
"double nor an int.\n" |
293 |
> |
"-->Bend[%d] in %s\n", |
294 |
> |
j, comp_stamps[stampID]->getID() ); |
295 |
> |
painCave.isFatal = 1; |
296 |
> |
simError(); |
297 |
> |
} |
298 |
|
} |
530 |
– |
#ifdef IS_MPI |
531 |
– |
tempEx = exI; |
532 |
– |
exI = the_atoms[tempEx]->getGlobalIndex() + 1; |
533 |
– |
tempEx = exJ; |
534 |
– |
exJ = the_atoms[tempEx]->getGlobalIndex() + 1; |
299 |
|
|
300 |
< |
the_excludes[j+excludeOffset]->setPair( exI, exJ ); |
301 |
< |
#else // isn't MPI |
302 |
< |
the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) ); |
303 |
< |
#endif //is_mpi |
300 |
> |
else{ |
301 |
> |
|
302 |
> |
sprintf( painCave.errMsg, |
303 |
> |
"SimSetup Error: unhandled bend assignment:\n" |
304 |
> |
" -->%s in Bend[%d] in %s\n", |
305 |
> |
current_extra->getlhs(), |
306 |
> |
j, comp_stamps[stampID]->getID() ); |
307 |
> |
painCave.isFatal = 1; |
308 |
> |
simError(); |
309 |
> |
} |
310 |
> |
|
311 |
> |
current_extra = current_extra->getNext(); |
312 |
|
} |
313 |
< |
excludeOffset += info.nBends; |
314 |
< |
|
315 |
< |
for(j=0; j<info.nTorsions; j++){ |
313 |
> |
} |
314 |
> |
|
315 |
> |
if( !theBends[j].isGhost ){ |
316 |
> |
|
317 |
> |
exI = theBends[j].a; |
318 |
> |
exJ = theBends[j].c; |
319 |
> |
} |
320 |
> |
else{ |
321 |
> |
|
322 |
> |
exI = theBends[j].a; |
323 |
> |
exJ = theBends[j].b; |
324 |
> |
} |
325 |
> |
|
326 |
> |
// exclude_I must always be the smaller of the pair |
327 |
> |
if( exI > exJ ){ |
328 |
> |
tempEx = exI; |
329 |
> |
exI = exJ; |
330 |
> |
exJ = tempEx; |
331 |
> |
} |
332 |
> |
#ifdef IS_MPI |
333 |
> |
tempEx = exI; |
334 |
> |
exI = info[k].atoms[tempEx]->getGlobalIndex() + 1; |
335 |
> |
tempEx = exJ; |
336 |
> |
exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1; |
337 |
|
|
338 |
< |
currentTorsion = comp_stamps[stampID]->getTorsion( j ); |
339 |
< |
theTorsions[j].a = currentTorsion->getA() + atomOffset; |
340 |
< |
theTorsions[j].b = currentTorsion->getB() + atomOffset; |
341 |
< |
theTorsions[j].c = currentTorsion->getC() + atomOffset; |
549 |
< |
theTorsions[j].d = currentTorsion->getD() + atomOffset; |
550 |
< |
|
551 |
< |
exI = theTorsions[j].a; |
552 |
< |
exJ = theTorsions[j].d; |
553 |
< |
|
554 |
< |
// exclude_I must always be the smaller of the pair |
555 |
< |
if( exI > exJ ){ |
556 |
< |
tempEx = exI; |
557 |
< |
exI = exJ; |
558 |
< |
exJ = tempEx; |
338 |
> |
info[k].excludes[j+excludeOffset]->setPair( exI, exJ ); |
339 |
> |
#else // isn't MPI |
340 |
> |
info[k].excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) ); |
341 |
> |
#endif //is_mpi |
342 |
|
} |
343 |
< |
#ifdef IS_MPI |
561 |
< |
tempEx = exI; |
562 |
< |
exI = the_atoms[tempEx]->getGlobalIndex() + 1; |
563 |
< |
tempEx = exJ; |
564 |
< |
exJ = the_atoms[tempEx]->getGlobalIndex() + 1; |
343 |
> |
excludeOffset += molInfo.nBends; |
344 |
|
|
345 |
< |
the_excludes[j+excludeOffset]->setPair( exI, exJ ); |
345 |
> |
for(j=0; j<molInfo.nTorsions; j++){ |
346 |
> |
|
347 |
> |
currentTorsion = comp_stamps[stampID]->getTorsion( j ); |
348 |
> |
theTorsions[j].a = currentTorsion->getA() + atomOffset; |
349 |
> |
theTorsions[j].b = currentTorsion->getB() + atomOffset; |
350 |
> |
theTorsions[j].c = currentTorsion->getC() + atomOffset; |
351 |
> |
theTorsions[j].d = currentTorsion->getD() + atomOffset; |
352 |
> |
|
353 |
> |
exI = theTorsions[j].a; |
354 |
> |
exJ = theTorsions[j].d; |
355 |
> |
|
356 |
> |
// exclude_I must always be the smaller of the pair |
357 |
> |
if( exI > exJ ){ |
358 |
> |
tempEx = exI; |
359 |
> |
exI = exJ; |
360 |
> |
exJ = tempEx; |
361 |
> |
} |
362 |
> |
#ifdef IS_MPI |
363 |
> |
tempEx = exI; |
364 |
> |
exI = info[k].atoms[tempEx]->getGlobalIndex() + 1; |
365 |
> |
tempEx = exJ; |
366 |
> |
exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1; |
367 |
> |
|
368 |
> |
info[k].excludes[j+excludeOffset]->setPair( exI, exJ ); |
369 |
|
#else // isn't MPI |
370 |
< |
the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) ); |
370 |
> |
info[k].excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) ); |
371 |
|
#endif //is_mpi |
372 |
< |
} |
373 |
< |
excludeOffset += info.nTorsions; |
372 |
> |
} |
373 |
> |
excludeOffset += molInfo.nTorsions; |
374 |
> |
|
375 |
> |
|
376 |
> |
// send the arrays off to the forceField for init. |
377 |
> |
|
378 |
> |
the_ff->initializeAtoms( molInfo.nAtoms, molInfo.myAtoms ); |
379 |
> |
the_ff->initializeBonds( molInfo.nBonds, molInfo.myBonds, theBonds ); |
380 |
> |
the_ff->initializeBends( molInfo.nBends, molInfo.myBends, theBends ); |
381 |
> |
the_ff->initializeTorsions( molInfo.nTorsions, molInfo.myTorsions, theTorsions ); |
382 |
> |
|
383 |
> |
|
384 |
> |
info[k].molecules[i].initialize( molInfo ); |
385 |
|
|
386 |
< |
|
387 |
< |
// send the arrays off to the forceField for init. |
388 |
< |
|
389 |
< |
the_ff->initializeAtoms( info.nAtoms, info.myAtoms ); |
390 |
< |
the_ff->initializeBonds( info.nBonds, info.myBonds, theBonds ); |
391 |
< |
the_ff->initializeBends( info.nBends, info.myBends, theBends ); |
579 |
< |
the_ff->initializeTorsions( info.nTorsions, info.myTorsions, theTorsions ); |
580 |
< |
|
581 |
< |
|
582 |
< |
the_molecules[i].initialize( info ); |
583 |
< |
|
584 |
< |
|
585 |
< |
atomOffset += info.nAtoms; |
586 |
< |
delete[] theBonds; |
587 |
< |
delete[] theBends; |
588 |
< |
delete[] theTorsions; |
386 |
> |
|
387 |
> |
atomOffset += molInfo.nAtoms; |
388 |
> |
delete[] theBonds; |
389 |
> |
delete[] theBends; |
390 |
> |
delete[] theTorsions; |
391 |
> |
} |
392 |
|
} |
393 |
< |
|
393 |
> |
|
394 |
|
#ifdef IS_MPI |
395 |
|
sprintf( checkPointMsg, "all molecules initialized succesfully" ); |
396 |
|
MPIcheckPoint(); |
397 |
|
#endif // is_mpi |
398 |
< |
|
398 |
> |
|
399 |
|
// clean up the forcefield |
400 |
+ |
|
401 |
|
the_ff->calcRcut(); |
402 |
|
the_ff->cleanMe(); |
403 |
< |
|
403 |
> |
|
404 |
|
} |
405 |
|
|
406 |
|
void SimSetup::initFromBass( void ){ |
413 |
|
int n_extra; |
414 |
|
int have_extra, done; |
415 |
|
|
416 |
+ |
double vel[3]; |
417 |
+ |
vel[0] = 0.0; |
418 |
+ |
vel[1] = 0.0; |
419 |
+ |
vel[2] = 0.0; |
420 |
+ |
|
421 |
|
temp1 = (double)tot_nmol / 4.0; |
422 |
|
temp2 = pow( temp1, ( 1.0 / 3.0 ) ); |
423 |
|
temp3 = ceil( temp2 ); |
427 |
|
have_extra =1; |
428 |
|
|
429 |
|
n_cells = (int)temp3 - 1; |
430 |
< |
cellx = info->boxLx / temp3; |
431 |
< |
celly = info->boxLy / temp3; |
432 |
< |
cellz = info->boxLz / temp3; |
430 |
> |
cellx = info[0].boxL[0] / temp3; |
431 |
> |
celly = info[0].boxL[1] / temp3; |
432 |
> |
cellz = info[0].boxL[2] / temp3; |
433 |
|
n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells ); |
434 |
|
temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) ); |
435 |
|
n_per_extra = (int)ceil( temp1 ); |
436 |
|
|
437 |
|
if( n_per_extra > 4){ |
438 |
|
sprintf( painCave.errMsg, |
439 |
< |
"SimSetup error. There has been an error in constructing" |
440 |
< |
" the non-complete lattice.\n" ); |
439 |
> |
"SimSetup error. There has been an error in constructing" |
440 |
> |
" the non-complete lattice.\n" ); |
441 |
|
painCave.isFatal = 1; |
442 |
|
simError(); |
443 |
|
} |
444 |
|
} |
445 |
|
else{ |
446 |
|
n_cells = (int)temp3; |
447 |
< |
cellx = info->boxLx / temp3; |
448 |
< |
celly = info->boxLy / temp3; |
449 |
< |
cellz = info->boxLz / temp3; |
447 |
> |
cellx = info[0].boxL[0] / temp3; |
448 |
> |
celly = info[0].boxL[1] / temp3; |
449 |
> |
cellz = info[0].boxL[2] / temp3; |
450 |
|
} |
451 |
|
|
452 |
|
current_mol = 0; |
458 |
|
for( j=0; j < n_cells; j++ ){ |
459 |
|
for( k=0; k < n_cells; k++ ){ |
460 |
|
|
461 |
< |
makeElement( i * cellx, |
462 |
< |
j * celly, |
463 |
< |
k * cellz ); |
461 |
> |
makeElement( i * cellx, |
462 |
> |
j * celly, |
463 |
> |
k * cellz ); |
464 |
|
|
465 |
< |
makeElement( i * cellx + 0.5 * cellx, |
466 |
< |
j * celly + 0.5 * celly, |
467 |
< |
k * cellz ); |
465 |
> |
makeElement( i * cellx + 0.5 * cellx, |
466 |
> |
j * celly + 0.5 * celly, |
467 |
> |
k * cellz ); |
468 |
|
|
469 |
< |
makeElement( i * cellx, |
470 |
< |
j * celly + 0.5 * celly, |
471 |
< |
k * cellz + 0.5 * cellz ); |
469 |
> |
makeElement( i * cellx, |
470 |
> |
j * celly + 0.5 * celly, |
471 |
> |
k * cellz + 0.5 * cellz ); |
472 |
|
|
473 |
< |
makeElement( i * cellx + 0.5 * cellx, |
474 |
< |
j * celly, |
475 |
< |
k * cellz + 0.5 * cellz ); |
473 |
> |
makeElement( i * cellx + 0.5 * cellx, |
474 |
> |
j * celly, |
475 |
> |
k * cellz + 0.5 * cellz ); |
476 |
|
} |
477 |
|
} |
478 |
|
} |
484 |
|
for( i=0; i < (n_cells+1) && !done; i++ ){ |
485 |
|
for( j=0; j < (n_cells+1) && !done; j++ ){ |
486 |
|
|
487 |
< |
if( i < n_cells ){ |
487 |
> |
if( i < n_cells ){ |
488 |
|
|
489 |
< |
if( j < n_cells ){ |
490 |
< |
start_ndx = n_cells; |
491 |
< |
} |
492 |
< |
else start_ndx = 0; |
493 |
< |
} |
494 |
< |
else start_ndx = 0; |
489 |
> |
if( j < n_cells ){ |
490 |
> |
start_ndx = n_cells; |
491 |
> |
} |
492 |
> |
else start_ndx = 0; |
493 |
> |
} |
494 |
> |
else start_ndx = 0; |
495 |
|
|
496 |
< |
for( k=start_ndx; k < (n_cells+1) && !done; k++ ){ |
496 |
> |
for( k=start_ndx; k < (n_cells+1) && !done; k++ ){ |
497 |
|
|
498 |
< |
makeElement( i * cellx, |
499 |
< |
j * celly, |
500 |
< |
k * cellz ); |
501 |
< |
done = ( current_mol >= tot_nmol ); |
498 |
> |
makeElement( i * cellx, |
499 |
> |
j * celly, |
500 |
> |
k * cellz ); |
501 |
> |
done = ( current_mol >= tot_nmol ); |
502 |
|
|
503 |
< |
if( !done && n_per_extra > 1 ){ |
504 |
< |
makeElement( i * cellx + 0.5 * cellx, |
505 |
< |
j * celly + 0.5 * celly, |
506 |
< |
k * cellz ); |
507 |
< |
done = ( current_mol >= tot_nmol ); |
508 |
< |
} |
503 |
> |
if( !done && n_per_extra > 1 ){ |
504 |
> |
makeElement( i * cellx + 0.5 * cellx, |
505 |
> |
j * celly + 0.5 * celly, |
506 |
> |
k * cellz ); |
507 |
> |
done = ( current_mol >= tot_nmol ); |
508 |
> |
} |
509 |
|
|
510 |
< |
if( !done && n_per_extra > 2){ |
511 |
< |
makeElement( i * cellx, |
512 |
< |
j * celly + 0.5 * celly, |
513 |
< |
k * cellz + 0.5 * cellz ); |
514 |
< |
done = ( current_mol >= tot_nmol ); |
515 |
< |
} |
510 |
> |
if( !done && n_per_extra > 2){ |
511 |
> |
makeElement( i * cellx, |
512 |
> |
j * celly + 0.5 * celly, |
513 |
> |
k * cellz + 0.5 * cellz ); |
514 |
> |
done = ( current_mol >= tot_nmol ); |
515 |
> |
} |
516 |
|
|
517 |
< |
if( !done && n_per_extra > 3){ |
518 |
< |
makeElement( i * cellx + 0.5 * cellx, |
519 |
< |
j * celly, |
520 |
< |
k * cellz + 0.5 * cellz ); |
521 |
< |
done = ( current_mol >= tot_nmol ); |
522 |
< |
} |
523 |
< |
} |
517 |
> |
if( !done && n_per_extra > 3){ |
518 |
> |
makeElement( i * cellx + 0.5 * cellx, |
519 |
> |
j * celly, |
520 |
> |
k * cellz + 0.5 * cellz ); |
521 |
> |
done = ( current_mol >= tot_nmol ); |
522 |
> |
} |
523 |
> |
} |
524 |
|
} |
525 |
|
} |
526 |
|
} |
527 |
|
|
528 |
< |
|
529 |
< |
for( i=0; i<info->n_atoms; i++ ){ |
721 |
< |
info->atoms[i]->set_vx( 0.0 ); |
722 |
< |
info->atoms[i]->set_vy( 0.0 ); |
723 |
< |
info->atoms[i]->set_vz( 0.0 ); |
528 |
> |
for( i=0; i<info[0].n_atoms; i++ ){ |
529 |
> |
info[0].atoms[i]->setVel( vel ); |
530 |
|
} |
531 |
|
} |
532 |
|
|
536 |
|
AtomStamp* current_atom; |
537 |
|
DirectionalAtom* dAtom; |
538 |
|
double rotMat[3][3]; |
539 |
+ |
double pos[3]; |
540 |
|
|
541 |
|
for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){ |
542 |
|
|
543 |
|
current_atom = comp_stamps[current_comp]->getAtom( k ); |
544 |
|
if( !current_atom->havePosition() ){ |
545 |
|
sprintf( painCave.errMsg, |
546 |
< |
"SimSetup:initFromBass error.\n" |
547 |
< |
"\tComponent %s, atom %s does not have a position specified.\n" |
548 |
< |
"\tThe initialization routine is unable to give a start" |
549 |
< |
" position.\n", |
550 |
< |
comp_stamps[current_comp]->getID(), |
551 |
< |
current_atom->getType() ); |
546 |
> |
"SimSetup:initFromBass error.\n" |
547 |
> |
"\tComponent %s, atom %s does not have a position specified.\n" |
548 |
> |
"\tThe initialization routine is unable to give a start" |
549 |
> |
" position.\n", |
550 |
> |
comp_stamps[current_comp]->getID(), |
551 |
> |
current_atom->getType() ); |
552 |
|
painCave.isFatal = 1; |
553 |
|
simError(); |
554 |
|
} |
555 |
+ |
|
556 |
+ |
pos[0] = x + current_atom->getPosX(); |
557 |
+ |
pos[1] = y + current_atom->getPosY(); |
558 |
+ |
pos[2] = z + current_atom->getPosZ(); |
559 |
+ |
|
560 |
+ |
info[0].atoms[current_atom_ndx]->setPos( pos ); |
561 |
|
|
562 |
< |
the_atoms[current_atom_ndx]->setX( x + current_atom->getPosX() ); |
750 |
< |
the_atoms[current_atom_ndx]->setY( y + current_atom->getPosY() ); |
751 |
< |
the_atoms[current_atom_ndx]->setZ( z + current_atom->getPosZ() ); |
562 |
> |
if( info[0].atoms[current_atom_ndx]->isDirectional() ){ |
563 |
|
|
564 |
< |
if( the_atoms[current_atom_ndx]->isDirectional() ){ |
564 |
> |
dAtom = (DirectionalAtom *)info[0].atoms[current_atom_ndx]; |
565 |
|
|
755 |
– |
dAtom = (DirectionalAtom *)the_atoms[current_atom_ndx]; |
756 |
– |
|
566 |
|
rotMat[0][0] = 1.0; |
567 |
|
rotMat[0][1] = 0.0; |
568 |
|
rotMat[0][2] = 0.0; |
593 |
|
|
594 |
|
|
595 |
|
void SimSetup::gatherInfo( void ){ |
596 |
+ |
int i,j,k; |
597 |
|
|
598 |
|
ensembleCase = -1; |
599 |
|
ffCase = -1; |
600 |
|
|
791 |
– |
// get the stamps and globals; |
792 |
– |
the_stamps = stamps; |
793 |
– |
the_globals = globals; |
794 |
– |
|
601 |
|
// set the easy ones first |
796 |
– |
info->target_temp = the_globals->getTargetTemp(); |
797 |
– |
info->dt = the_globals->getDt(); |
798 |
– |
info->run_time = the_globals->getRunTime(); |
799 |
– |
n_components = the_globals->getNComponents(); |
602 |
|
|
603 |
+ |
for( i=0; i<nInfo; i++){ |
604 |
+ |
info[i].target_temp = globals->getTargetTemp(); |
605 |
+ |
info[i].dt = globals->getDt(); |
606 |
+ |
info[i].run_time = globals->getRunTime(); |
607 |
+ |
} |
608 |
+ |
n_components = globals->getNComponents(); |
609 |
|
|
610 |
+ |
|
611 |
|
// get the forceField |
612 |
|
|
613 |
< |
strcpy( force_field, the_globals->getForceField() ); |
613 |
> |
strcpy( force_field, globals->getForceField() ); |
614 |
|
|
615 |
|
if( !strcasecmp( force_field, "DUFF" )) ffCase = FF_DUFF; |
616 |
|
else if( !strcasecmp( force_field, "LJ" )) ffCase = FF_LJ; |
617 |
+ |
else if( !strcasecmp( force_field, "EAM" )) ffCase = FF_EAM; |
618 |
|
else{ |
619 |
|
sprintf( painCave.errMsg, |
620 |
< |
"SimSetup Error. Unrecognized force field -> %s\n", |
621 |
< |
force_field ); |
620 |
> |
"SimSetup Error. Unrecognized force field -> %s\n", |
621 |
> |
force_field ); |
622 |
|
painCave.isFatal = 1; |
623 |
|
simError(); |
624 |
|
} |
625 |
|
|
626 |
|
// get the ensemble |
627 |
|
|
628 |
< |
strcpy( ensemble, the_globals->getEnsemble() ); |
628 |
> |
strcpy( ensemble, globals->getEnsemble() ); |
629 |
|
|
630 |
|
if( !strcasecmp( ensemble, "NVE" )) ensembleCase = NVE_ENS; |
631 |
|
else if( !strcasecmp( ensemble, "NVT" )) ensembleCase = NVT_ENS; |
636 |
|
else if( !strcasecmp( ensemble, "NPTfm" )) ensembleCase = NPTfm_ENS; |
637 |
|
else{ |
638 |
|
sprintf( painCave.errMsg, |
639 |
< |
"SimSetup Warning. Unrecognized Ensemble -> %s, " |
639 |
> |
"SimSetup Warning. Unrecognized Ensemble -> %s, " |
640 |
|
"reverting to NVE for this simulation.\n", |
641 |
< |
ensemble ); |
641 |
> |
ensemble ); |
642 |
|
painCave.isFatal = 0; |
643 |
|
simError(); |
644 |
|
strcpy( ensemble, "NVE" ); |
645 |
|
ensembleCase = NVE_ENS; |
646 |
|
} |
647 |
< |
strcpy( info->ensemble, ensemble ); |
647 |
> |
|
648 |
> |
for(i=0; i<nInfo; i++){ |
649 |
> |
|
650 |
> |
strcpy( info[i].ensemble, ensemble ); |
651 |
|
|
652 |
< |
// get the mixing rule |
652 |
> |
// get the mixing rule |
653 |
|
|
654 |
< |
strcpy( info->mixingRule, the_globals->getMixingRule() ); |
655 |
< |
info->usePBC = the_globals->getPBC(); |
656 |
< |
|
654 |
> |
strcpy( info[i].mixingRule, globals->getMixingRule() ); |
655 |
> |
info[i].usePBC = globals->getPBC(); |
656 |
> |
} |
657 |
|
|
658 |
|
// get the components and calculate the tot_nMol and indvidual n_mol |
659 |
|
|
660 |
< |
the_components = the_globals->getComponents(); |
660 |
> |
the_components = globals->getComponents(); |
661 |
|
components_nmol = new int[n_components]; |
662 |
|
|
663 |
|
|
664 |
< |
if( !the_globals->haveNMol() ){ |
664 |
> |
if( !globals->haveNMol() ){ |
665 |
|
// we don't have the total number of molecules, so we assume it is |
666 |
|
// given in each component |
667 |
|
|
669 |
|
for( i=0; i<n_components; i++ ){ |
670 |
|
|
671 |
|
if( !the_components[i]->haveNMol() ){ |
672 |
< |
// we have a problem |
673 |
< |
sprintf( painCave.errMsg, |
674 |
< |
"SimSetup Error. No global NMol or component NMol" |
675 |
< |
" given. Cannot calculate the number of atoms.\n" ); |
676 |
< |
painCave.isFatal = 1; |
677 |
< |
simError(); |
672 |
> |
// we have a problem |
673 |
> |
sprintf( painCave.errMsg, |
674 |
> |
"SimSetup Error. No global NMol or component NMol" |
675 |
> |
" given. Cannot calculate the number of atoms.\n" ); |
676 |
> |
painCave.isFatal = 1; |
677 |
> |
simError(); |
678 |
|
} |
679 |
|
|
680 |
|
tot_nmol += the_components[i]->getNMol(); |
683 |
|
} |
684 |
|
else{ |
685 |
|
sprintf( painCave.errMsg, |
686 |
< |
"SimSetup error.\n" |
687 |
< |
"\tSorry, the ability to specify total" |
688 |
< |
" nMols and then give molfractions in the components\n" |
689 |
< |
"\tis not currently supported." |
690 |
< |
" Please give nMol in the components.\n" ); |
686 |
> |
"SimSetup error.\n" |
687 |
> |
"\tSorry, the ability to specify total" |
688 |
> |
" nMols and then give molfractions in the components\n" |
689 |
> |
"\tis not currently supported." |
690 |
> |
" Please give nMol in the components.\n" ); |
691 |
|
painCave.isFatal = 1; |
692 |
|
simError(); |
693 |
|
} |
694 |
|
|
695 |
|
// set the status, sample, and thermal kick times |
696 |
|
|
697 |
< |
if( the_globals->haveSampleTime() ){ |
885 |
< |
info->sampleTime = the_globals->getSampleTime(); |
886 |
< |
info->statusTime = info->sampleTime; |
887 |
< |
info->thermalTime = info->sampleTime; |
888 |
< |
} |
889 |
< |
else{ |
890 |
< |
info->sampleTime = the_globals->getRunTime(); |
891 |
< |
info->statusTime = info->sampleTime; |
892 |
< |
info->thermalTime = info->sampleTime; |
893 |
< |
} |
697 |
> |
for(i=0; i<nInfo; i++){ |
698 |
|
|
699 |
< |
if( the_globals->haveStatusTime() ){ |
700 |
< |
info->statusTime = the_globals->getStatusTime(); |
701 |
< |
} |
702 |
< |
|
703 |
< |
if( the_globals->haveThermalTime() ){ |
704 |
< |
info->thermalTime = the_globals->getThermalTime(); |
705 |
< |
} |
706 |
< |
|
707 |
< |
// check for the temperature set flag |
708 |
< |
|
905 |
< |
if( the_globals->haveTempSet() ) info->setTemp = the_globals->getTempSet(); |
906 |
< |
|
907 |
< |
// get some of the tricky things that may still be in the globals |
908 |
< |
|
909 |
< |
double boxVector[3]; |
910 |
< |
if( the_globals->haveBox() ){ |
911 |
< |
boxVector[0] = the_globals->getBox(); |
912 |
< |
boxVector[1] = the_globals->getBox(); |
913 |
< |
boxVector[2] = the_globals->getBox(); |
699 |
> |
if( globals->haveSampleTime() ){ |
700 |
> |
info[i].sampleTime = globals->getSampleTime(); |
701 |
> |
info[i].statusTime = info[i].sampleTime; |
702 |
> |
info[i].thermalTime = info[i].sampleTime; |
703 |
> |
} |
704 |
> |
else{ |
705 |
> |
info[i].sampleTime = globals->getRunTime(); |
706 |
> |
info[i].statusTime = info[i].sampleTime; |
707 |
> |
info[i].thermalTime = info[i].sampleTime; |
708 |
> |
} |
709 |
|
|
710 |
< |
info->setBox( boxVector ); |
711 |
< |
} |
917 |
< |
else if( the_globals->haveDensity() ){ |
918 |
< |
|
919 |
< |
double vol; |
920 |
< |
vol = (double)tot_nmol / the_globals->getDensity(); |
921 |
< |
boxVector[0] = pow( vol, ( 1.0 / 3.0 ) ); |
922 |
< |
boxVector[1] = boxVector[0]; |
923 |
< |
boxVector[2] = boxVector[0]; |
924 |
< |
|
925 |
< |
info->setBox( boxVector ); |
926 |
< |
} |
927 |
< |
else{ |
928 |
< |
if( !the_globals->haveBoxX() ){ |
929 |
< |
sprintf( painCave.errMsg, |
930 |
< |
"SimSetup error, no periodic BoxX size given.\n" ); |
931 |
< |
painCave.isFatal = 1; |
932 |
< |
simError(); |
710 |
> |
if( globals->haveStatusTime() ){ |
711 |
> |
info[i].statusTime = globals->getStatusTime(); |
712 |
|
} |
713 |
< |
boxVector[0] = the_globals->getBoxX(); |
714 |
< |
|
715 |
< |
if( !the_globals->haveBoxY() ){ |
937 |
< |
sprintf( painCave.errMsg, |
938 |
< |
"SimSetup error, no periodic BoxY size given.\n" ); |
939 |
< |
painCave.isFatal = 1; |
940 |
< |
simError(); |
713 |
> |
|
714 |
> |
if( globals->haveThermalTime() ){ |
715 |
> |
info[i].thermalTime = globals->getThermalTime(); |
716 |
|
} |
942 |
– |
boxVector[1] = the_globals->getBoxY(); |
717 |
|
|
718 |
< |
if( !the_globals->haveBoxZ() ){ |
945 |
< |
sprintf( painCave.errMsg, |
946 |
< |
"SimSetup error, no periodic BoxZ size given.\n" ); |
947 |
< |
painCave.isFatal = 1; |
948 |
< |
simError(); |
949 |
< |
} |
950 |
< |
boxVector[2] = the_globals->getBoxZ(); |
718 |
> |
// check for the temperature set flag |
719 |
|
|
720 |
< |
info->setBox( boxVector ); |
720 |
> |
if( globals->haveTempSet() ) info[i].setTemp = globals->getTempSet(); |
721 |
> |
|
722 |
> |
// get some of the tricky things that may still be in the globals |
723 |
> |
|
724 |
> |
double boxVector[3]; |
725 |
> |
if( globals->haveBox() ){ |
726 |
> |
boxVector[0] = globals->getBox(); |
727 |
> |
boxVector[1] = globals->getBox(); |
728 |
> |
boxVector[2] = globals->getBox(); |
729 |
> |
|
730 |
> |
info[i].setBox( boxVector ); |
731 |
> |
} |
732 |
> |
else if( globals->haveDensity() ){ |
733 |
> |
|
734 |
> |
double vol; |
735 |
> |
vol = (double)tot_nmol / globals->getDensity(); |
736 |
> |
boxVector[0] = pow( vol, ( 1.0 / 3.0 ) ); |
737 |
> |
boxVector[1] = boxVector[0]; |
738 |
> |
boxVector[2] = boxVector[0]; |
739 |
> |
|
740 |
> |
info[i].setBox( boxVector ); |
741 |
|
} |
742 |
+ |
else{ |
743 |
+ |
if( !globals->haveBoxX() ){ |
744 |
+ |
sprintf( painCave.errMsg, |
745 |
+ |
"SimSetup error, no periodic BoxX size given.\n" ); |
746 |
+ |
painCave.isFatal = 1; |
747 |
+ |
simError(); |
748 |
+ |
} |
749 |
+ |
boxVector[0] = globals->getBoxX(); |
750 |
+ |
|
751 |
+ |
if( !globals->haveBoxY() ){ |
752 |
+ |
sprintf( painCave.errMsg, |
753 |
+ |
"SimSetup error, no periodic BoxY size given.\n" ); |
754 |
+ |
painCave.isFatal = 1; |
755 |
+ |
simError(); |
756 |
+ |
} |
757 |
+ |
boxVector[1] = globals->getBoxY(); |
758 |
+ |
|
759 |
+ |
if( !globals->haveBoxZ() ){ |
760 |
+ |
sprintf( painCave.errMsg, |
761 |
+ |
"SimSetup error, no periodic BoxZ size given.\n" ); |
762 |
+ |
painCave.isFatal = 1; |
763 |
+ |
simError(); |
764 |
+ |
} |
765 |
+ |
boxVector[2] = globals->getBoxZ(); |
766 |
+ |
|
767 |
+ |
info[i].setBox( boxVector ); |
768 |
+ |
} |
769 |
|
|
770 |
< |
|
770 |
> |
} |
771 |
|
|
772 |
|
#ifdef IS_MPI |
773 |
|
strcpy( checkPointMsg, "Succesfully gathered all information from Bass\n" ); |
780 |
|
void SimSetup::finalInfoCheck( void ){ |
781 |
|
int index; |
782 |
|
int usesDipoles; |
783 |
< |
|
783 |
> |
int i; |
784 |
|
|
785 |
< |
// check electrostatic parameters |
786 |
< |
|
787 |
< |
index = 0; |
788 |
< |
usesDipoles = 0; |
789 |
< |
while( (index < info->n_atoms) && !usesDipoles ){ |
790 |
< |
usesDipoles = ((info->atoms)[index])->hasDipole(); |
791 |
< |
index++; |
792 |
< |
} |
793 |
< |
|
785 |
> |
for(i=0; i<nInfo; i++){ |
786 |
> |
// check electrostatic parameters |
787 |
> |
|
788 |
> |
index = 0; |
789 |
> |
usesDipoles = 0; |
790 |
> |
while( (index < info[i].n_atoms) && !usesDipoles ){ |
791 |
> |
usesDipoles = (info[i].atoms[index])->hasDipole(); |
792 |
> |
index++; |
793 |
> |
} |
794 |
> |
|
795 |
|
#ifdef IS_MPI |
796 |
< |
int myUse = usesDipoles |
797 |
< |
MPI_Allreduce( &myUse, &UsesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD ); |
796 |
> |
int myUse = usesDipoles; |
797 |
> |
MPI_Allreduce( &myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD ); |
798 |
|
#endif //is_mpi |
983 |
– |
|
984 |
– |
|
985 |
– |
if (the_globals->getUseRF() ) { |
986 |
– |
info->useReactionField = 1; |
799 |
|
|
800 |
< |
if( !the_globals->haveECR() ){ |
801 |
< |
sprintf( painCave.errMsg, |
802 |
< |
"SimSetup Warning: using default value of 1/2 the smallest " |
803 |
< |
"box length for the electrostaticCutoffRadius.\n" |
992 |
< |
"I hope you have a very fast processor!\n"); |
993 |
< |
painCave.isFatal = 0; |
994 |
< |
simError(); |
995 |
< |
double smallest; |
996 |
< |
smallest = info->boxLx; |
997 |
< |
if (info->boxLy <= smallest) smallest = info->boxLy; |
998 |
< |
if (info->boxLz <= smallest) smallest = info->boxLz; |
999 |
< |
info->ecr = 0.5 * smallest; |
1000 |
< |
} else { |
1001 |
< |
info->ecr = the_globals->getECR(); |
1002 |
< |
} |
1003 |
< |
|
1004 |
< |
if( !the_globals->haveEST() ){ |
1005 |
< |
sprintf( painCave.errMsg, |
1006 |
< |
"SimSetup Warning: using default value of 0.05 * the " |
1007 |
< |
"electrostaticCutoffRadius for the electrostaticSkinThickness\n" |
1008 |
< |
); |
1009 |
< |
painCave.isFatal = 0; |
1010 |
< |
simError(); |
1011 |
< |
info->est = 0.05 * info->ecr; |
1012 |
< |
} else { |
1013 |
< |
info->est = the_globals->getEST(); |
1014 |
< |
} |
1015 |
< |
|
1016 |
< |
if(!the_globals->haveDielectric() ){ |
1017 |
< |
sprintf( painCave.errMsg, |
1018 |
< |
"SimSetup Error: You are trying to use Reaction Field without" |
1019 |
< |
"setting a dielectric constant!\n" |
1020 |
< |
); |
1021 |
< |
painCave.isFatal = 1; |
1022 |
< |
simError(); |
1023 |
< |
} |
1024 |
< |
info->dielectric = the_globals->getDielectric(); |
1025 |
< |
} |
1026 |
< |
else { |
1027 |
< |
if (usesDipoles) { |
800 |
> |
double theEcr, theEst; |
801 |
> |
|
802 |
> |
if (globals->getUseRF() ) { |
803 |
> |
info[i].useReactionField = 1; |
804 |
|
|
805 |
< |
if( !the_globals->haveECR() ){ |
806 |
< |
sprintf( painCave.errMsg, |
807 |
< |
"SimSetup Warning: using default value of 1/2 the smallest " |
808 |
< |
"box length for the electrostaticCutoffRadius.\n" |
809 |
< |
"I hope you have a very fast processor!\n"); |
810 |
< |
painCave.isFatal = 0; |
811 |
< |
simError(); |
812 |
< |
double smallest; |
813 |
< |
smallest = info->boxLx; |
814 |
< |
if (info->boxLy <= smallest) smallest = info->boxLy; |
815 |
< |
if (info->boxLz <= smallest) smallest = info->boxLz; |
816 |
< |
info->ecr = 0.5 * smallest; |
805 |
> |
if( !globals->haveECR() ){ |
806 |
> |
sprintf( painCave.errMsg, |
807 |
> |
"SimSetup Warning: using default value of 1/2 the smallest " |
808 |
> |
"box length for the electrostaticCutoffRadius.\n" |
809 |
> |
"I hope you have a very fast processor!\n"); |
810 |
> |
painCave.isFatal = 0; |
811 |
> |
simError(); |
812 |
> |
double smallest; |
813 |
> |
smallest = info[i].boxL[0]; |
814 |
> |
if (info[i].boxL[1] <= smallest) smallest = info[i].boxL[1]; |
815 |
> |
if (info[i].boxL[2] <= smallest) smallest = info[i].boxL[2]; |
816 |
> |
theEcr = 0.5 * smallest; |
817 |
|
} else { |
818 |
< |
info->ecr = the_globals->getECR(); |
818 |
> |
theEcr = globals->getECR(); |
819 |
|
} |
820 |
|
|
821 |
< |
if( !the_globals->haveEST() ){ |
822 |
< |
sprintf( painCave.errMsg, |
823 |
< |
"SimSetup Warning: using default value of 5%% of the " |
824 |
< |
"electrostaticCutoffRadius for the " |
825 |
< |
"electrostaticSkinThickness\n" |
826 |
< |
); |
827 |
< |
painCave.isFatal = 0; |
828 |
< |
simError(); |
1053 |
< |
info->est = 0.05 * info->ecr; |
821 |
> |
if( !globals->haveEST() ){ |
822 |
> |
sprintf( painCave.errMsg, |
823 |
> |
"SimSetup Warning: using default value of 0.05 * the " |
824 |
> |
"electrostaticCutoffRadius for the electrostaticSkinThickness\n" |
825 |
> |
); |
826 |
> |
painCave.isFatal = 0; |
827 |
> |
simError(); |
828 |
> |
theEst = 0.05 * theEcr; |
829 |
|
} else { |
830 |
< |
info->est = the_globals->getEST(); |
830 |
> |
theEst= globals->getEST(); |
831 |
|
} |
832 |
< |
} |
833 |
< |
} |
832 |
> |
|
833 |
> |
info[i].setEcr( theEcr, theEst ); |
834 |
> |
|
835 |
> |
if(!globals->haveDielectric() ){ |
836 |
> |
sprintf( painCave.errMsg, |
837 |
> |
"SimSetup Error: You are trying to use Reaction Field without" |
838 |
> |
"setting a dielectric constant!\n" |
839 |
> |
); |
840 |
> |
painCave.isFatal = 1; |
841 |
> |
simError(); |
842 |
> |
} |
843 |
> |
info[i].dielectric = globals->getDielectric(); |
844 |
> |
} |
845 |
> |
else { |
846 |
> |
if (usesDipoles) { |
847 |
> |
|
848 |
> |
if( !globals->haveECR() ){ |
849 |
> |
sprintf( painCave.errMsg, |
850 |
> |
"SimSetup Warning: using default value of 1/2 the smallest " |
851 |
> |
"box length for the electrostaticCutoffRadius.\n" |
852 |
> |
"I hope you have a very fast processor!\n"); |
853 |
> |
painCave.isFatal = 0; |
854 |
> |
simError(); |
855 |
> |
double smallest; |
856 |
> |
smallest = info[i].boxL[0]; |
857 |
> |
if (info[i].boxL[1] <= smallest) smallest = info[i].boxL[1]; |
858 |
> |
if (info[i].boxL[2] <= smallest) smallest = info[i].boxL[2]; |
859 |
> |
theEcr = 0.5 * smallest; |
860 |
> |
} else { |
861 |
> |
theEcr = globals->getECR(); |
862 |
> |
} |
863 |
> |
|
864 |
> |
if( !globals->haveEST() ){ |
865 |
> |
sprintf( painCave.errMsg, |
866 |
> |
"SimSetup Warning: using default value of 0.05 * the " |
867 |
> |
"electrostaticCutoffRadius for the " |
868 |
> |
"electrostaticSkinThickness\n" |
869 |
> |
); |
870 |
> |
painCave.isFatal = 0; |
871 |
> |
simError(); |
872 |
> |
theEst = 0.05 * theEcr; |
873 |
> |
} else { |
874 |
> |
theEst= globals->getEST(); |
875 |
> |
} |
876 |
> |
|
877 |
> |
info[i].setEcr( theEcr, theEst ); |
878 |
> |
} |
879 |
> |
} |
880 |
> |
} |
881 |
|
|
882 |
|
#ifdef IS_MPI |
883 |
|
strcpy( checkPointMsg, "post processing checks out" ); |
887 |
|
} |
888 |
|
|
889 |
|
void SimSetup::initSystemCoords( void ){ |
890 |
+ |
int i; |
891 |
+ |
|
892 |
+ |
char* inName; |
893 |
|
|
894 |
< |
if( the_globals->haveInitialConfig() ){ |
895 |
< |
|
896 |
< |
InitializeFromFile* fileInit; |
894 |
> |
(info[0].getConfiguration())->createArrays( info[0].n_atoms ); |
895 |
> |
|
896 |
> |
for(i=0; i<info[0].n_atoms; i++) info[0].atoms[i]->setCoords(); |
897 |
> |
|
898 |
> |
if( globals->haveInitialConfig() ){ |
899 |
> |
|
900 |
> |
InitializeFromFile* fileInit; |
901 |
|
#ifdef IS_MPI // is_mpi |
902 |
< |
if( worldRank == 0 ){ |
902 |
> |
if( worldRank == 0 ){ |
903 |
|
#endif //is_mpi |
904 |
< |
fileInit = new InitializeFromFile( the_globals->getInitialConfig() ); |
904 |
> |
inName = globals->getInitialConfig(); |
905 |
> |
double* tempDouble = new double[1000000]; |
906 |
> |
fileInit = new InitializeFromFile( inName ); |
907 |
|
#ifdef IS_MPI |
908 |
< |
}else fileInit = new InitializeFromFile( NULL ); |
908 |
> |
}else fileInit = new InitializeFromFile( NULL ); |
909 |
|
#endif |
910 |
< |
fileInit->read_xyz( info ); // default velocities on |
911 |
< |
|
912 |
< |
delete fileInit; |
913 |
< |
} |
914 |
< |
else{ |
915 |
< |
|
910 |
> |
fileInit->readInit( info ); // default velocities on |
911 |
> |
|
912 |
> |
delete fileInit; |
913 |
> |
} |
914 |
> |
else{ |
915 |
> |
|
916 |
|
#ifdef IS_MPI |
917 |
< |
|
918 |
< |
// no init from bass |
919 |
< |
|
920 |
< |
sprintf( painCave.errMsg, |
921 |
< |
"Cannot intialize a parallel simulation without an initial configuration file.\n" ); |
922 |
< |
painCave.isFatal; |
923 |
< |
simError(); |
924 |
< |
|
917 |
> |
|
918 |
> |
// no init from bass |
919 |
> |
|
920 |
> |
sprintf( painCave.errMsg, |
921 |
> |
"Cannot intialize a parallel simulation without an initial configuration file.\n" ); |
922 |
> |
painCave.isFatal; |
923 |
> |
simError(); |
924 |
> |
|
925 |
|
#else |
926 |
< |
|
927 |
< |
initFromBass(); |
928 |
< |
|
929 |
< |
|
926 |
> |
|
927 |
> |
initFromBass(); |
928 |
> |
|
929 |
> |
|
930 |
|
#endif |
931 |
< |
} |
932 |
< |
|
931 |
> |
} |
932 |
> |
|
933 |
|
#ifdef IS_MPI |
934 |
|
strcpy( checkPointMsg, "Successfully read in the initial configuration" ); |
935 |
|
MPIcheckPoint(); |
936 |
|
#endif // is_mpi |
937 |
< |
|
937 |
> |
|
938 |
|
} |
939 |
|
|
940 |
|
|
941 |
|
void SimSetup::makeOutNames( void ){ |
942 |
+ |
|
943 |
+ |
int k; |
944 |
|
|
945 |
+ |
|
946 |
+ |
for(k=0; k<nInfo; k++){ |
947 |
+ |
|
948 |
|
#ifdef IS_MPI |
949 |
< |
if( worldRank == 0 ){ |
949 |
> |
if( worldRank == 0 ){ |
950 |
|
#endif // is_mpi |
951 |
< |
|
952 |
< |
if( the_globals->haveFinalConfig() ){ |
953 |
< |
strcpy( info->finalName, the_globals->getFinalConfig() ); |
951 |
> |
|
952 |
> |
if( globals->haveFinalConfig() ){ |
953 |
> |
strcpy( info[k].finalName, globals->getFinalConfig() ); |
954 |
> |
} |
955 |
> |
else{ |
956 |
> |
strcpy( info[k].finalName, inFileName ); |
957 |
> |
char* endTest; |
958 |
> |
int nameLength = strlen( info[k].finalName ); |
959 |
> |
endTest = &(info[k].finalName[nameLength - 5]); |
960 |
> |
if( !strcmp( endTest, ".bass" ) ){ |
961 |
> |
strcpy( endTest, ".eor" ); |
962 |
> |
} |
963 |
> |
else if( !strcmp( endTest, ".BASS" ) ){ |
964 |
> |
strcpy( endTest, ".eor" ); |
965 |
> |
} |
966 |
> |
else{ |
967 |
> |
endTest = &(info[k].finalName[nameLength - 4]); |
968 |
> |
if( !strcmp( endTest, ".bss" ) ){ |
969 |
> |
strcpy( endTest, ".eor" ); |
970 |
|
} |
971 |
+ |
else if( !strcmp( endTest, ".mdl" ) ){ |
972 |
+ |
strcpy( endTest, ".eor" ); |
973 |
+ |
} |
974 |
|
else{ |
975 |
< |
strcpy( info->finalName, inFileName ); |
975 |
> |
strcat( info[k].finalName, ".eor" ); |
976 |
> |
} |
977 |
> |
} |
978 |
> |
} |
979 |
> |
|
980 |
> |
// make the sample and status out names |
981 |
> |
|
982 |
> |
strcpy( info[k].sampleName, inFileName ); |
983 |
|
char* endTest; |
984 |
< |
int nameLength = strlen( info->finalName ); |
985 |
< |
endTest = &(info->finalName[nameLength - 5]); |
984 |
> |
int nameLength = strlen( info[k].sampleName ); |
985 |
> |
endTest = &(info[k].sampleName[nameLength - 5]); |
986 |
|
if( !strcmp( endTest, ".bass" ) ){ |
987 |
< |
strcpy( endTest, ".eor" ); |
987 |
> |
strcpy( endTest, ".dump" ); |
988 |
|
} |
989 |
|
else if( !strcmp( endTest, ".BASS" ) ){ |
990 |
< |
strcpy( endTest, ".eor" ); |
990 |
> |
strcpy( endTest, ".dump" ); |
991 |
|
} |
992 |
|
else{ |
993 |
< |
endTest = &(info->finalName[nameLength - 4]); |
994 |
< |
if( !strcmp( endTest, ".bss" ) ){ |
995 |
< |
strcpy( endTest, ".eor" ); |
996 |
< |
} |
997 |
< |
else if( !strcmp( endTest, ".mdl" ) ){ |
998 |
< |
strcpy( endTest, ".eor" ); |
999 |
< |
} |
1000 |
< |
else{ |
1001 |
< |
strcat( info->finalName, ".eor" ); |
1002 |
< |
} |
993 |
> |
endTest = &(info[k].sampleName[nameLength - 4]); |
994 |
> |
if( !strcmp( endTest, ".bss" ) ){ |
995 |
> |
strcpy( endTest, ".dump" ); |
996 |
> |
} |
997 |
> |
else if( !strcmp( endTest, ".mdl" ) ){ |
998 |
> |
strcpy( endTest, ".dump" ); |
999 |
> |
} |
1000 |
> |
else{ |
1001 |
> |
strcat( info[k].sampleName, ".dump" ); |
1002 |
> |
} |
1003 |
|
} |
1004 |
< |
} |
1005 |
< |
|
1006 |
< |
// make the sample and status out names |
1007 |
< |
|
1008 |
< |
strcpy( info->sampleName, inFileName ); |
1009 |
< |
char* endTest; |
1148 |
< |
int nameLength = strlen( info->sampleName ); |
1149 |
< |
endTest = &(info->sampleName[nameLength - 5]); |
1150 |
< |
if( !strcmp( endTest, ".bass" ) ){ |
1151 |
< |
strcpy( endTest, ".dump" ); |
1152 |
< |
} |
1153 |
< |
else if( !strcmp( endTest, ".BASS" ) ){ |
1154 |
< |
strcpy( endTest, ".dump" ); |
1155 |
< |
} |
1156 |
< |
else{ |
1157 |
< |
endTest = &(info->sampleName[nameLength - 4]); |
1158 |
< |
if( !strcmp( endTest, ".bss" ) ){ |
1159 |
< |
strcpy( endTest, ".dump" ); |
1004 |
> |
|
1005 |
> |
strcpy( info[k].statusName, inFileName ); |
1006 |
> |
nameLength = strlen( info[k].statusName ); |
1007 |
> |
endTest = &(info[k].statusName[nameLength - 5]); |
1008 |
> |
if( !strcmp( endTest, ".bass" ) ){ |
1009 |
> |
strcpy( endTest, ".stat" ); |
1010 |
|
} |
1011 |
< |
else if( !strcmp( endTest, ".mdl" ) ){ |
1012 |
< |
strcpy( endTest, ".dump" ); |
1011 |
> |
else if( !strcmp( endTest, ".BASS" ) ){ |
1012 |
> |
strcpy( endTest, ".stat" ); |
1013 |
|
} |
1014 |
|
else{ |
1015 |
< |
strcat( info->sampleName, ".dump" ); |
1015 |
> |
endTest = &(info[k].statusName[nameLength - 4]); |
1016 |
> |
if( !strcmp( endTest, ".bss" ) ){ |
1017 |
> |
strcpy( endTest, ".stat" ); |
1018 |
> |
} |
1019 |
> |
else if( !strcmp( endTest, ".mdl" ) ){ |
1020 |
> |
strcpy( endTest, ".stat" ); |
1021 |
> |
} |
1022 |
> |
else{ |
1023 |
> |
strcat( info[k].statusName, ".stat" ); |
1024 |
> |
} |
1025 |
|
} |
1026 |
< |
} |
1168 |
< |
|
1169 |
< |
strcpy( info->statusName, inFileName ); |
1170 |
< |
nameLength = strlen( info->statusName ); |
1171 |
< |
endTest = &(info->statusName[nameLength - 5]); |
1172 |
< |
if( !strcmp( endTest, ".bass" ) ){ |
1173 |
< |
strcpy( endTest, ".stat" ); |
1174 |
< |
} |
1175 |
< |
else if( !strcmp( endTest, ".BASS" ) ){ |
1176 |
< |
strcpy( endTest, ".stat" ); |
1177 |
< |
} |
1178 |
< |
else{ |
1179 |
< |
endTest = &(info->statusName[nameLength - 4]); |
1180 |
< |
if( !strcmp( endTest, ".bss" ) ){ |
1181 |
< |
strcpy( endTest, ".stat" ); |
1182 |
< |
} |
1183 |
< |
else if( !strcmp( endTest, ".mdl" ) ){ |
1184 |
< |
strcpy( endTest, ".stat" ); |
1185 |
< |
} |
1186 |
< |
else{ |
1187 |
< |
strcat( info->statusName, ".stat" ); |
1188 |
< |
} |
1189 |
< |
} |
1190 |
< |
|
1026 |
> |
|
1027 |
|
#ifdef IS_MPI |
1028 |
< |
} |
1028 |
> |
} |
1029 |
|
#endif // is_mpi |
1030 |
< |
|
1030 |
> |
} |
1031 |
|
} |
1032 |
|
|
1033 |
|
|
1034 |
|
void SimSetup::sysObjectsCreation( void ){ |
1035 |
< |
|
1035 |
> |
|
1036 |
> |
int i,k; |
1037 |
> |
|
1038 |
|
// create the forceField |
1039 |
|
|
1040 |
|
createFF(); |
1054 |
|
#endif //is_mpi |
1055 |
|
|
1056 |
|
// create the atom and SRI arrays. Also initialize Molecule Stamp ID's |
1057 |
< |
|
1057 |
> |
|
1058 |
|
makeSysArrays(); |
1059 |
|
|
1060 |
+ |
// make and initialize the molecules (all but atomic coordinates) |
1061 |
+ |
|
1062 |
+ |
makeMolecules(); |
1063 |
|
|
1064 |
< |
|
1065 |
< |
|
1064 |
> |
for(k=0; k<nInfo; k++){ |
1065 |
> |
info[k].identArray = new int[info[k].n_atoms]; |
1066 |
> |
for(i=0; i<info[k].n_atoms; i++){ |
1067 |
> |
info[k].identArray[i] = info[k].atoms[i]->getIdent(); |
1068 |
> |
} |
1069 |
> |
} |
1070 |
|
} |
1071 |
|
|
1072 |
|
|
1082 |
|
the_ff = new LJFF(); |
1083 |
|
break; |
1084 |
|
|
1085 |
+ |
case FF_EAM: |
1086 |
+ |
the_ff = new EAM_FF(); |
1087 |
+ |
break; |
1088 |
+ |
|
1089 |
|
default: |
1090 |
|
sprintf( painCave.errMsg, |
1091 |
< |
"SimSetup Error. Unrecognized force field in case statement.\n"); |
1091 |
> |
"SimSetup Error. Unrecognized force field in case statement.\n"); |
1092 |
|
painCave.isFatal = 1; |
1093 |
|
simError(); |
1094 |
|
} |
1103 |
|
|
1104 |
|
void SimSetup::compList( void ){ |
1105 |
|
|
1106 |
+ |
int i; |
1107 |
+ |
char* id; |
1108 |
+ |
LinkedMolStamp* headStamp = new LinkedMolStamp(); |
1109 |
+ |
LinkedMolStamp* currentStamp = NULL; |
1110 |
|
comp_stamps = new MoleculeStamp*[n_components]; |
1111 |
< |
|
1111 |
> |
|
1112 |
|
// make an array of molecule stamps that match the components used. |
1113 |
|
// also extract the used stamps out into a separate linked list |
1261 |
– |
|
1262 |
– |
info->nComponents = n_components; |
1263 |
– |
info->componentsNmol = components_nmol; |
1264 |
– |
info->compStamps = comp_stamps; |
1265 |
– |
info->headStamp = new LinkedMolStamp(); |
1114 |
|
|
1115 |
< |
char* id; |
1116 |
< |
LinkedMolStamp* headStamp = info->headStamp; |
1117 |
< |
LinkedMolStamp* currentStamp = NULL; |
1115 |
> |
for(i=0; i<nInfo; i++){ |
1116 |
> |
info[i].nComponents = n_components; |
1117 |
> |
info[i].componentsNmol = components_nmol; |
1118 |
> |
info[i].compStamps = comp_stamps; |
1119 |
> |
info[i].headStamp = headStamp; |
1120 |
> |
} |
1121 |
> |
|
1122 |
> |
|
1123 |
|
for( i=0; i<n_components; i++ ){ |
1124 |
|
|
1125 |
|
id = the_components[i]->getType(); |
1132 |
|
|
1133 |
|
// extract the component from the list; |
1134 |
|
|
1135 |
< |
currentStamp = the_stamps->extractMolStamp( id ); |
1135 |
> |
currentStamp = stamps->extractMolStamp( id ); |
1136 |
|
if( currentStamp == NULL ){ |
1137 |
< |
sprintf( painCave.errMsg, |
1138 |
< |
"SimSetup error: Component \"%s\" was not found in the " |
1139 |
< |
"list of declared molecules\n", |
1140 |
< |
id ); |
1141 |
< |
painCave.isFatal = 1; |
1142 |
< |
simError(); |
1137 |
> |
sprintf( painCave.errMsg, |
1138 |
> |
"SimSetup error: Component \"%s\" was not found in the " |
1139 |
> |
"list of declared molecules\n", |
1140 |
> |
id ); |
1141 |
> |
painCave.isFatal = 1; |
1142 |
> |
simError(); |
1143 |
|
} |
1144 |
|
|
1145 |
|
headStamp->add( currentStamp ); |
1156 |
|
} |
1157 |
|
|
1158 |
|
void SimSetup::calcSysValues( void ){ |
1159 |
< |
|
1159 |
> |
int i, j, k; |
1160 |
> |
|
1161 |
> |
int *molMembershipArray; |
1162 |
> |
|
1163 |
|
tot_atoms = 0; |
1164 |
|
tot_bonds = 0; |
1165 |
|
tot_bends = 0; |
1171 |
|
tot_bends += components_nmol[i] * comp_stamps[i]->getNBends(); |
1172 |
|
tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions(); |
1173 |
|
} |
1174 |
< |
|
1174 |
> |
|
1175 |
|
tot_SRI = tot_bonds + tot_bends + tot_torsions; |
1176 |
< |
|
1321 |
< |
info->n_atoms = tot_atoms; |
1322 |
< |
info->n_bonds = tot_bonds; |
1323 |
< |
info->n_bends = tot_bends; |
1324 |
< |
info->n_torsions = tot_torsions; |
1325 |
< |
info->n_SRI = tot_SRI; |
1326 |
< |
info->n_mol = tot_nmol; |
1176 |
> |
molMembershipArray = new int[tot_atoms]; |
1177 |
|
|
1178 |
< |
info->molMembershipArray = new int[tot_atoms]; |
1178 |
> |
for(i=0; i<nInfo; i++){ |
1179 |
> |
info[i].n_atoms = tot_atoms; |
1180 |
> |
info[i].n_bonds = tot_bonds; |
1181 |
> |
info[i].n_bends = tot_bends; |
1182 |
> |
info[i].n_torsions = tot_torsions; |
1183 |
> |
info[i].n_SRI = tot_SRI; |
1184 |
> |
info[i].n_mol = tot_nmol; |
1185 |
> |
|
1186 |
> |
info[i].molMembershipArray = molMembershipArray; |
1187 |
> |
} |
1188 |
|
} |
1189 |
|
|
1331 |
– |
|
1190 |
|
#ifdef IS_MPI |
1191 |
|
|
1192 |
|
void SimSetup::mpiMolDivide( void ){ |
1193 |
|
|
1194 |
+ |
int i, j, k; |
1195 |
|
int localMol, allMol; |
1196 |
|
int local_atoms, local_bonds, local_bends, local_torsions, local_SRI; |
1197 |
|
|
1218 |
|
for( j=0; j<components_nmol[i]; j++ ){ |
1219 |
|
|
1220 |
|
if( mol2proc[allMol] == worldRank ){ |
1221 |
< |
|
1222 |
< |
local_atoms += comp_stamps[i]->getNAtoms(); |
1223 |
< |
local_bonds += comp_stamps[i]->getNBonds(); |
1224 |
< |
local_bends += comp_stamps[i]->getNBends(); |
1225 |
< |
local_torsions += comp_stamps[i]->getNTorsions(); |
1226 |
< |
localMol++; |
1221 |
> |
|
1222 |
> |
local_atoms += comp_stamps[i]->getNAtoms(); |
1223 |
> |
local_bonds += comp_stamps[i]->getNBonds(); |
1224 |
> |
local_bends += comp_stamps[i]->getNBends(); |
1225 |
> |
local_torsions += comp_stamps[i]->getNTorsions(); |
1226 |
> |
localMol++; |
1227 |
|
} |
1228 |
|
for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) { |
1229 |
< |
info->molMembershipArray[globalAtomIndex] = allMol; |
1229 |
> |
info[0].molMembershipArray[globalAtomIndex] = allMol; |
1230 |
|
globalAtomIndex++; |
1231 |
|
} |
1232 |
|
|
1235 |
|
} |
1236 |
|
local_SRI = local_bonds + local_bends + local_torsions; |
1237 |
|
|
1238 |
< |
info->n_atoms = mpiSim->getMyNlocal(); |
1238 |
> |
info[0].n_atoms = mpiSim->getMyNlocal(); |
1239 |
|
|
1240 |
< |
if( local_atoms != info->n_atoms ){ |
1240 |
> |
if( local_atoms != info[0].n_atoms ){ |
1241 |
|
sprintf( painCave.errMsg, |
1242 |
< |
"SimSetup error: mpiSim's localAtom (%d) and SimSetup's" |
1243 |
< |
" localAtom (%d) are not equal.\n", |
1244 |
< |
info->n_atoms, |
1245 |
< |
local_atoms ); |
1242 |
> |
"SimSetup error: mpiSim's localAtom (%d) and SimSetup's" |
1243 |
> |
" localAtom (%d) are not equal.\n", |
1244 |
> |
info[0].n_atoms, |
1245 |
> |
local_atoms ); |
1246 |
|
painCave.isFatal = 1; |
1247 |
|
simError(); |
1248 |
|
} |
1249 |
|
|
1250 |
< |
info->n_bonds = local_bonds; |
1251 |
< |
info->n_bends = local_bends; |
1252 |
< |
info->n_torsions = local_torsions; |
1253 |
< |
info->n_SRI = local_SRI; |
1254 |
< |
info->n_mol = localMol; |
1250 |
> |
info[0].n_bonds = local_bonds; |
1251 |
> |
info[0].n_bends = local_bends; |
1252 |
> |
info[0].n_torsions = local_torsions; |
1253 |
> |
info[0].n_SRI = local_SRI; |
1254 |
> |
info[0].n_mol = localMol; |
1255 |
|
|
1256 |
|
strcpy( checkPointMsg, "Passed nlocal consistency check." ); |
1257 |
|
MPIcheckPoint(); |
1258 |
|
} |
1259 |
< |
|
1259 |
> |
|
1260 |
|
#endif // is_mpi |
1261 |
|
|
1262 |
|
|
1263 |
|
void SimSetup::makeSysArrays( void ){ |
1264 |
+ |
int i, j, k, l; |
1265 |
+ |
|
1266 |
+ |
Atom** the_atoms; |
1267 |
+ |
Molecule* the_molecules; |
1268 |
+ |
Exclude** the_excludes; |
1269 |
|
|
1406 |
– |
// create the atom and short range interaction arrays |
1407 |
– |
|
1408 |
– |
Atom::createArrays(info->n_atoms); |
1409 |
– |
the_atoms = new Atom*[info->n_atoms]; |
1410 |
– |
the_molecules = new Molecule[info->n_mol]; |
1411 |
– |
int molIndex; |
1412 |
– |
|
1413 |
– |
// initialize the molecule's stampID's |
1414 |
– |
|
1415 |
– |
#ifdef IS_MPI |
1270 |
|
|
1271 |
+ |
for(l=0; l<nInfo; l++){ |
1272 |
+ |
|
1273 |
+ |
// create the atom and short range interaction arrays |
1274 |
+ |
|
1275 |
+ |
the_atoms = new Atom*[info[l].n_atoms]; |
1276 |
+ |
the_molecules = new Molecule[info[l].n_mol]; |
1277 |
+ |
int molIndex; |
1278 |
|
|
1279 |
< |
molIndex = 0; |
1419 |
< |
for(i=0; i<mpiSim->getTotNmol(); i++){ |
1279 |
> |
// initialize the molecule's stampID's |
1280 |
|
|
1281 |
< |
if(mol2proc[i] == worldRank ){ |
1282 |
< |
the_molecules[molIndex].setStampID( molCompType[i] ); |
1283 |
< |
the_molecules[molIndex].setMyIndex( molIndex ); |
1284 |
< |
the_molecules[molIndex].setGlobalIndex( i ); |
1285 |
< |
molIndex++; |
1281 |
> |
#ifdef IS_MPI |
1282 |
> |
|
1283 |
> |
|
1284 |
> |
molIndex = 0; |
1285 |
> |
for(i=0; i<mpiSim->getTotNmol(); i++){ |
1286 |
> |
|
1287 |
> |
if(mol2proc[i] == worldRank ){ |
1288 |
> |
the_molecules[molIndex].setStampID( molCompType[i] ); |
1289 |
> |
the_molecules[molIndex].setMyIndex( molIndex ); |
1290 |
> |
the_molecules[molIndex].setGlobalIndex( i ); |
1291 |
> |
molIndex++; |
1292 |
> |
} |
1293 |
|
} |
1294 |
+ |
|
1295 |
+ |
#else // is_mpi |
1296 |
+ |
|
1297 |
+ |
molIndex = 0; |
1298 |
+ |
globalAtomIndex = 0; |
1299 |
+ |
for(i=0; i<n_components; i++){ |
1300 |
+ |
for(j=0; j<components_nmol[i]; j++ ){ |
1301 |
+ |
the_molecules[molIndex].setStampID( i ); |
1302 |
+ |
the_molecules[molIndex].setMyIndex( molIndex ); |
1303 |
+ |
the_molecules[molIndex].setGlobalIndex( molIndex ); |
1304 |
+ |
for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) { |
1305 |
+ |
info[l].molMembershipArray[globalAtomIndex] = molIndex; |
1306 |
+ |
globalAtomIndex++; |
1307 |
|
} |
1308 |
+ |
molIndex++; |
1309 |
+ |
} |
1310 |
+ |
} |
1311 |
+ |
|
1312 |
+ |
|
1313 |
+ |
#endif // is_mpi |
1314 |
|
|
1315 |
< |
#else // is_mpi |
1316 |
< |
|
1317 |
< |
molIndex = 0; |
1318 |
< |
globalAtomIndex = 0; |
1319 |
< |
for(i=0; i<n_components; i++){ |
1320 |
< |
for(j=0; j<components_nmol[i]; j++ ){ |
1321 |
< |
the_molecules[molIndex].setStampID( i ); |
1436 |
< |
the_molecules[molIndex].setMyIndex( molIndex ); |
1437 |
< |
the_molecules[molIndex].setGlobalIndex( molIndex ); |
1438 |
< |
for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) { |
1439 |
< |
info->molMembershipArray[globalAtomIndex] = molIndex; |
1440 |
< |
globalAtomIndex++; |
1315 |
> |
|
1316 |
> |
if( info[l].n_SRI ){ |
1317 |
> |
|
1318 |
> |
Exclude::createArray(info[l].n_SRI); |
1319 |
> |
the_excludes = new Exclude*[info[l].n_SRI]; |
1320 |
> |
for( int ex=0; ex<info[l].n_SRI; ex++){ |
1321 |
> |
the_excludes[ex] = new Exclude(ex); |
1322 |
|
} |
1323 |
< |
molIndex++; |
1323 |
> |
info[l].globalExcludes = new int; |
1324 |
> |
info[l].n_exclude = info[l].n_SRI; |
1325 |
|
} |
1326 |
+ |
else{ |
1327 |
+ |
|
1328 |
+ |
Exclude::createArray( 1 ); |
1329 |
+ |
the_excludes = new Exclude*; |
1330 |
+ |
the_excludes[0] = new Exclude(0); |
1331 |
+ |
the_excludes[0]->setPair( 0,0 ); |
1332 |
+ |
info[l].globalExcludes = new int; |
1333 |
+ |
info[l].globalExcludes[0] = 0; |
1334 |
+ |
info[l].n_exclude = 0; |
1335 |
+ |
} |
1336 |
+ |
|
1337 |
+ |
// set the arrays into the SimInfo object |
1338 |
+ |
|
1339 |
+ |
info[l].atoms = the_atoms; |
1340 |
+ |
info[l].molecules = the_molecules; |
1341 |
+ |
info[l].nGlobalExcludes = 0; |
1342 |
+ |
info[l].excludes = the_excludes; |
1343 |
+ |
|
1344 |
+ |
the_ff->setSimInfo( info ); |
1345 |
+ |
|
1346 |
|
} |
1347 |
+ |
} |
1348 |
+ |
|
1349 |
+ |
void SimSetup::makeIntegrator( void ){ |
1350 |
+ |
|
1351 |
+ |
int k; |
1352 |
+ |
|
1353 |
+ |
NVT<RealIntegrator>* myNVT = NULL; |
1354 |
+ |
NPTi<RealIntegrator>* myNPTi = NULL; |
1355 |
+ |
NPTf<RealIntegrator>* myNPTf = NULL; |
1356 |
+ |
NPTim<RealIntegrator>* myNPTim = NULL; |
1357 |
+ |
NPTfm<RealIntegrator>* myNPTfm = NULL; |
1358 |
+ |
|
1359 |
+ |
for(k=0; k<nInfo; k++){ |
1360 |
|
|
1361 |
+ |
switch( ensembleCase ){ |
1362 |
+ |
|
1363 |
+ |
case NVE_ENS: |
1364 |
+ |
if (globals->haveZconstraints()){ |
1365 |
+ |
setupZConstraint(info[k]); |
1366 |
+ |
new ZConstraint<NVE<RealIntegrator> >( &(info[k]), the_ff ); |
1367 |
+ |
} |
1368 |
|
|
1369 |
+ |
else |
1370 |
+ |
new NVE<RealIntegrator>( &(info[k]), the_ff ); |
1371 |
+ |
break; |
1372 |
+ |
|
1373 |
+ |
case NVT_ENS: |
1374 |
+ |
if (globals->haveZconstraints()){ |
1375 |
+ |
setupZConstraint(info[k]); |
1376 |
+ |
myNVT = new ZConstraint<NVT<RealIntegrator> >( &(info[k]), the_ff ); |
1377 |
+ |
} |
1378 |
+ |
else |
1379 |
+ |
myNVT = new NVT<RealIntegrator>( &(info[k]), the_ff ); |
1380 |
+ |
|
1381 |
+ |
myNVT->setTargetTemp(globals->getTargetTemp()); |
1382 |
+ |
|
1383 |
+ |
if (globals->haveTauThermostat()) |
1384 |
+ |
myNVT->setTauThermostat(globals->getTauThermostat()); |
1385 |
+ |
|
1386 |
+ |
else { |
1387 |
+ |
sprintf( painCave.errMsg, |
1388 |
+ |
"SimSetup error: If you use the NVT\n" |
1389 |
+ |
" ensemble, you must set tauThermostat.\n"); |
1390 |
+ |
painCave.isFatal = 1; |
1391 |
+ |
simError(); |
1392 |
+ |
} |
1393 |
+ |
break; |
1394 |
+ |
|
1395 |
+ |
case NPTi_ENS: |
1396 |
+ |
if (globals->haveZconstraints()){ |
1397 |
+ |
setupZConstraint(info[k]); |
1398 |
+ |
myNPTi = new ZConstraint<NPTi<RealIntegrator> >( &(info[k]), the_ff ); |
1399 |
+ |
} |
1400 |
+ |
else |
1401 |
+ |
myNPTi = new NPTi<RealIntegrator>( &(info[k]), the_ff ); |
1402 |
+ |
|
1403 |
+ |
myNPTi->setTargetTemp( globals->getTargetTemp() ); |
1404 |
+ |
|
1405 |
+ |
if (globals->haveTargetPressure()) |
1406 |
+ |
myNPTi->setTargetPressure(globals->getTargetPressure()); |
1407 |
+ |
else { |
1408 |
+ |
sprintf( painCave.errMsg, |
1409 |
+ |
"SimSetup error: If you use a constant pressure\n" |
1410 |
+ |
" ensemble, you must set targetPressure in the BASS file.\n"); |
1411 |
+ |
painCave.isFatal = 1; |
1412 |
+ |
simError(); |
1413 |
+ |
} |
1414 |
+ |
|
1415 |
+ |
if( globals->haveTauThermostat() ) |
1416 |
+ |
myNPTi->setTauThermostat( globals->getTauThermostat() ); |
1417 |
+ |
else{ |
1418 |
+ |
sprintf( painCave.errMsg, |
1419 |
+ |
"SimSetup error: If you use an NPT\n" |
1420 |
+ |
" ensemble, you must set tauThermostat.\n"); |
1421 |
+ |
painCave.isFatal = 1; |
1422 |
+ |
simError(); |
1423 |
+ |
} |
1424 |
+ |
|
1425 |
+ |
if( globals->haveTauBarostat() ) |
1426 |
+ |
myNPTi->setTauBarostat( globals->getTauBarostat() ); |
1427 |
+ |
else{ |
1428 |
+ |
sprintf( painCave.errMsg, |
1429 |
+ |
"SimSetup error: If you use an NPT\n" |
1430 |
+ |
" ensemble, you must set tauBarostat.\n"); |
1431 |
+ |
painCave.isFatal = 1; |
1432 |
+ |
simError(); |
1433 |
+ |
} |
1434 |
+ |
break; |
1435 |
+ |
|
1436 |
+ |
case NPTf_ENS: |
1437 |
+ |
if (globals->haveZconstraints()){ |
1438 |
+ |
setupZConstraint(info[k]); |
1439 |
+ |
myNPTf = new ZConstraint<NPTf<RealIntegrator> >( &(info[k]), the_ff ); |
1440 |
+ |
} |
1441 |
+ |
else |
1442 |
+ |
myNPTf = new NPTf<RealIntegrator>( &(info[k]), the_ff ); |
1443 |
+ |
|
1444 |
+ |
myNPTf->setTargetTemp( globals->getTargetTemp()); |
1445 |
+ |
|
1446 |
+ |
if (globals->haveTargetPressure()) |
1447 |
+ |
myNPTf->setTargetPressure(globals->getTargetPressure()); |
1448 |
+ |
else { |
1449 |
+ |
sprintf( painCave.errMsg, |
1450 |
+ |
"SimSetup error: If you use a constant pressure\n" |
1451 |
+ |
" ensemble, you must set targetPressure in the BASS file.\n"); |
1452 |
+ |
painCave.isFatal = 1; |
1453 |
+ |
simError(); |
1454 |
+ |
} |
1455 |
+ |
|
1456 |
+ |
if( globals->haveTauThermostat() ) |
1457 |
+ |
myNPTf->setTauThermostat( globals->getTauThermostat() ); |
1458 |
+ |
else{ |
1459 |
+ |
sprintf( painCave.errMsg, |
1460 |
+ |
"SimSetup error: If you use an NPT\n" |
1461 |
+ |
" ensemble, you must set tauThermostat.\n"); |
1462 |
+ |
painCave.isFatal = 1; |
1463 |
+ |
simError(); |
1464 |
+ |
} |
1465 |
+ |
|
1466 |
+ |
if( globals->haveTauBarostat() ) |
1467 |
+ |
myNPTf->setTauBarostat( globals->getTauBarostat() ); |
1468 |
+ |
else{ |
1469 |
+ |
sprintf( painCave.errMsg, |
1470 |
+ |
"SimSetup error: If you use an NPT\n" |
1471 |
+ |
" ensemble, you must set tauBarostat.\n"); |
1472 |
+ |
painCave.isFatal = 1; |
1473 |
+ |
simError(); |
1474 |
+ |
} |
1475 |
+ |
break; |
1476 |
+ |
|
1477 |
+ |
case NPTim_ENS: |
1478 |
+ |
if (globals->haveZconstraints()){ |
1479 |
+ |
setupZConstraint(info[k]); |
1480 |
+ |
myNPTim = new ZConstraint<NPTim<RealIntegrator> >( &(info[k]), the_ff ); |
1481 |
+ |
} |
1482 |
+ |
else |
1483 |
+ |
myNPTim = new NPTim<RealIntegrator>( &(info[k]), the_ff ); |
1484 |
+ |
|
1485 |
+ |
myNPTim->setTargetTemp( globals->getTargetTemp()); |
1486 |
+ |
|
1487 |
+ |
if (globals->haveTargetPressure()) |
1488 |
+ |
myNPTim->setTargetPressure(globals->getTargetPressure()); |
1489 |
+ |
else { |
1490 |
+ |
sprintf( painCave.errMsg, |
1491 |
+ |
"SimSetup error: If you use a constant pressure\n" |
1492 |
+ |
" ensemble, you must set targetPressure in the BASS file.\n"); |
1493 |
+ |
painCave.isFatal = 1; |
1494 |
+ |
simError(); |
1495 |
+ |
} |
1496 |
+ |
|
1497 |
+ |
if( globals->haveTauThermostat() ) |
1498 |
+ |
myNPTim->setTauThermostat( globals->getTauThermostat() ); |
1499 |
+ |
else{ |
1500 |
+ |
sprintf( painCave.errMsg, |
1501 |
+ |
"SimSetup error: If you use an NPT\n" |
1502 |
+ |
" ensemble, you must set tauThermostat.\n"); |
1503 |
+ |
painCave.isFatal = 1; |
1504 |
+ |
simError(); |
1505 |
+ |
} |
1506 |
+ |
|
1507 |
+ |
if( globals->haveTauBarostat() ) |
1508 |
+ |
myNPTim->setTauBarostat( globals->getTauBarostat() ); |
1509 |
+ |
else{ |
1510 |
+ |
sprintf( painCave.errMsg, |
1511 |
+ |
"SimSetup error: If you use an NPT\n" |
1512 |
+ |
" ensemble, you must set tauBarostat.\n"); |
1513 |
+ |
painCave.isFatal = 1; |
1514 |
+ |
simError(); |
1515 |
+ |
} |
1516 |
+ |
break; |
1517 |
+ |
|
1518 |
+ |
case NPTfm_ENS: |
1519 |
+ |
if (globals->haveZconstraints()){ |
1520 |
+ |
setupZConstraint(info[k]); |
1521 |
+ |
myNPTfm = new ZConstraint<NPTfm<RealIntegrator> >( &(info[k]), the_ff ); |
1522 |
+ |
} |
1523 |
+ |
else |
1524 |
+ |
myNPTfm = new NPTfm<RealIntegrator>( &(info[k]), the_ff ); |
1525 |
+ |
|
1526 |
+ |
myNPTfm->setTargetTemp( globals->getTargetTemp()); |
1527 |
+ |
|
1528 |
+ |
if (globals->haveTargetPressure()) |
1529 |
+ |
myNPTfm->setTargetPressure(globals->getTargetPressure()); |
1530 |
+ |
else { |
1531 |
+ |
sprintf( painCave.errMsg, |
1532 |
+ |
"SimSetup error: If you use a constant pressure\n" |
1533 |
+ |
" ensemble, you must set targetPressure in the BASS file.\n"); |
1534 |
+ |
painCave.isFatal = 1; |
1535 |
+ |
simError(); |
1536 |
+ |
} |
1537 |
+ |
|
1538 |
+ |
if( globals->haveTauThermostat() ) |
1539 |
+ |
myNPTfm->setTauThermostat( globals->getTauThermostat() ); |
1540 |
+ |
else{ |
1541 |
+ |
sprintf( painCave.errMsg, |
1542 |
+ |
"SimSetup error: If you use an NPT\n" |
1543 |
+ |
" ensemble, you must set tauThermostat.\n"); |
1544 |
+ |
painCave.isFatal = 1; |
1545 |
+ |
simError(); |
1546 |
+ |
} |
1547 |
+ |
|
1548 |
+ |
if( globals->haveTauBarostat() ) |
1549 |
+ |
myNPTfm->setTauBarostat( globals->getTauBarostat() ); |
1550 |
+ |
else{ |
1551 |
+ |
sprintf( painCave.errMsg, |
1552 |
+ |
"SimSetup error: If you use an NPT\n" |
1553 |
+ |
" ensemble, you must set tauBarostat.\n"); |
1554 |
+ |
painCave.isFatal = 1; |
1555 |
+ |
simError(); |
1556 |
+ |
} |
1557 |
+ |
break; |
1558 |
+ |
|
1559 |
+ |
default: |
1560 |
+ |
sprintf( painCave.errMsg, |
1561 |
+ |
"SimSetup Error. Unrecognized ensemble in case statement.\n"); |
1562 |
+ |
painCave.isFatal = 1; |
1563 |
+ |
simError(); |
1564 |
+ |
} |
1565 |
+ |
} |
1566 |
+ |
} |
1567 |
+ |
|
1568 |
+ |
void SimSetup::initFortran( void ){ |
1569 |
+ |
|
1570 |
+ |
info[0].refreshSim(); |
1571 |
+ |
|
1572 |
+ |
if( !strcmp( info[0].mixingRule, "standard") ){ |
1573 |
+ |
the_ff->initForceField( LB_MIXING_RULE ); |
1574 |
+ |
} |
1575 |
+ |
else if( !strcmp( info[0].mixingRule, "explicit") ){ |
1576 |
+ |
the_ff->initForceField( EXPLICIT_MIXING_RULE ); |
1577 |
+ |
} |
1578 |
+ |
else{ |
1579 |
+ |
sprintf( painCave.errMsg, |
1580 |
+ |
"SimSetup Error: unknown mixing rule -> \"%s\"\n", |
1581 |
+ |
info[0].mixingRule ); |
1582 |
+ |
painCave.isFatal = 1; |
1583 |
+ |
simError(); |
1584 |
+ |
} |
1585 |
+ |
|
1586 |
+ |
|
1587 |
+ |
#ifdef IS_MPI |
1588 |
+ |
strcpy( checkPointMsg, |
1589 |
+ |
"Successfully intialized the mixingRule for Fortran." ); |
1590 |
+ |
MPIcheckPoint(); |
1591 |
|
#endif // is_mpi |
1592 |
|
|
1593 |
+ |
} |
1594 |
|
|
1595 |
< |
if( info->n_SRI ){ |
1595 |
> |
void SimSetup::setupZConstraint(SimInfo& theInfo) |
1596 |
> |
{ |
1597 |
> |
int nZConstraints; |
1598 |
> |
ZconStamp** zconStamp; |
1599 |
> |
|
1600 |
> |
if(globals->haveZconstraintTime()){ |
1601 |
|
|
1602 |
< |
Exclude::createArray(info->n_SRI); |
1603 |
< |
the_excludes = new Exclude*[info->n_SRI]; |
1604 |
< |
for( int ex=0; ex<info->n_SRI; ex++) the_excludes[ex] = new Exclude(ex); |
1605 |
< |
info->globalExcludes = new int; |
1606 |
< |
info->n_exclude = info->n_SRI; |
1602 |
> |
//add sample time of z-constraint into SimInfo's property list |
1603 |
> |
DoubleData* zconsTimeProp = new DoubleData(); |
1604 |
> |
zconsTimeProp->setID(ZCONSTIME_ID); |
1605 |
> |
zconsTimeProp->setData(globals->getZconsTime()); |
1606 |
> |
theInfo.addProperty(zconsTimeProp); |
1607 |
|
} |
1608 |
|
else{ |
1609 |
< |
|
1610 |
< |
Exclude::createArray( 1 ); |
1611 |
< |
the_excludes = new Exclude*; |
1612 |
< |
the_excludes[0] = new Exclude(0); |
1613 |
< |
the_excludes[0]->setPair( 0,0 ); |
1464 |
< |
info->globalExcludes = new int; |
1465 |
< |
info->globalExcludes[0] = 0; |
1466 |
< |
info->n_exclude = 0; |
1609 |
> |
sprintf( painCave.errMsg, |
1610 |
> |
"ZConstraint error: If you use an ZConstraint\n" |
1611 |
> |
" , you must set sample time.\n"); |
1612 |
> |
painCave.isFatal = 1; |
1613 |
> |
simError(); |
1614 |
|
} |
1615 |
|
|
1616 |
< |
// set the arrays into the SimInfo object |
1616 |
> |
//push zconsTol into siminfo, if user does not specify |
1617 |
> |
//value for zconsTol, a default value will be used |
1618 |
> |
DoubleData* zconsTol = new DoubleData(); |
1619 |
> |
zconsTol->setID(ZCONSTOL_ID); |
1620 |
> |
if(globals->haveZconsTol()){ |
1621 |
> |
zconsTol->setData(globals->getZconsTol()); |
1622 |
> |
} |
1623 |
> |
else{ |
1624 |
> |
double defaultZConsTol = 0.01; |
1625 |
> |
sprintf( painCave.errMsg, |
1626 |
> |
"ZConstraint Waring: Tolerance for z-constraint methodl is not specified\n" |
1627 |
> |
" , default value %f is used.\n", defaultZConsTol); |
1628 |
> |
painCave.isFatal = 0; |
1629 |
> |
simError(); |
1630 |
|
|
1631 |
< |
info->atoms = the_atoms; |
1632 |
< |
info->molecules = the_molecules; |
1633 |
< |
info->nGlobalExcludes = 0; |
1474 |
< |
info->excludes = the_excludes; |
1631 |
> |
zconsTol->setData(defaultZConsTol); |
1632 |
> |
} |
1633 |
> |
theInfo.addProperty(zconsTol); |
1634 |
|
|
1635 |
< |
the_ff->setSimInfo( info ); |
1635 |
> |
//set Force Substraction Policy |
1636 |
> |
StringData* zconsForcePolicy = new StringData(); |
1637 |
> |
zconsForcePolicy->setID(ZCONSFORCEPOLICY_ID); |
1638 |
> |
|
1639 |
> |
if(globals->haveZconsForcePolicy()){ |
1640 |
> |
zconsForcePolicy->setData(globals->getZconsForcePolicy()); |
1641 |
> |
} |
1642 |
> |
else{ |
1643 |
> |
sprintf( painCave.errMsg, |
1644 |
> |
"ZConstraint Warning: User does not set force substraction policy, " |
1645 |
> |
"average force substraction policy is used\n"); |
1646 |
> |
painCave.isFatal = 0; |
1647 |
> |
simError(); |
1648 |
> |
zconsForcePolicy->setData("BYNUMBER"); |
1649 |
> |
} |
1650 |
> |
|
1651 |
> |
theInfo.addProperty(zconsForcePolicy); |
1652 |
> |
|
1653 |
> |
//Determine the name of ouput file and add it into SimInfo's property list |
1654 |
> |
//Be careful, do not use inFileName, since it is a pointer which |
1655 |
> |
//point to a string at master node, and slave nodes do not contain that string |
1656 |
> |
|
1657 |
> |
string zconsOutput(theInfo.finalName); |
1658 |
> |
|
1659 |
> |
zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz"; |
1660 |
> |
|
1661 |
> |
StringData* zconsFilename = new StringData(); |
1662 |
> |
zconsFilename->setID(ZCONSFILENAME_ID); |
1663 |
> |
zconsFilename->setData(zconsOutput); |
1664 |
> |
|
1665 |
> |
theInfo.addProperty(zconsFilename); |
1666 |
> |
|
1667 |
> |
//setup index, pos and other parameters of z-constraint molecules |
1668 |
> |
nZConstraints = globals->getNzConstraints(); |
1669 |
> |
theInfo.nZconstraints = nZConstraints; |
1670 |
|
|
1671 |
+ |
zconStamp = globals->getZconStamp(); |
1672 |
+ |
ZConsParaItem tempParaItem; |
1673 |
+ |
|
1674 |
+ |
ZConsParaData* zconsParaData = new ZConsParaData(); |
1675 |
+ |
zconsParaData->setID(ZCONSPARADATA_ID); |
1676 |
+ |
|
1677 |
+ |
for(int i = 0; i < nZConstraints; i++){ |
1678 |
+ |
tempParaItem.havingZPos = zconStamp[i]->haveZpos(); |
1679 |
+ |
tempParaItem.zPos = zconStamp[i]->getZpos(); |
1680 |
+ |
tempParaItem.zconsIndex = zconStamp[i]->getMolIndex(); |
1681 |
+ |
tempParaItem.kRatio = zconStamp[i]->getKratio(); |
1682 |
+ |
|
1683 |
+ |
zconsParaData->addItem(tempParaItem); |
1684 |
+ |
} |
1685 |
+ |
|
1686 |
+ |
//sort the parameters by index of molecules |
1687 |
+ |
zconsParaData->sortByIndex(); |
1688 |
+ |
|
1689 |
+ |
//push data into siminfo, therefore, we can retrieve later |
1690 |
+ |
theInfo.addProperty(zconsParaData); |
1691 |
+ |
|
1692 |
|
} |