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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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#include "ConjugateMinimizer.hpp" |
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#ifdef IS_MPI |
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#include "mpiBASS.h" |
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#define NPTxyz_ENS 4 |
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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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#define FF_DUFF 0 |
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#define FF_LJ 1 |
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#define FF_EAM 2 |
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#define FF_H2O 3 |
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|
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using namespace std; |
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|
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|
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makeOutNames(); |
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|
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// make the integrator |
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makeIntegrator(); |
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|
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if (globals->haveMinimizer()) |
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// make minimizer |
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makeMinimizer(); |
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else |
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// make the integrator |
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makeIntegrator(); |
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|
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#ifdef IS_MPI |
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mpiSim->mpiRefresh(); |
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#endif |
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else if (!strcasecmp(force_field, "EAM")){ |
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ffCase = FF_EAM; |
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} |
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else if (!strcasecmp(force_field, "WATER")){ |
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ffCase = FF_H2O; |
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} |
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else{ |
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sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n", |
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force_field); |
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for (int i = 0; i < nInfo; i++){ |
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info[i].setSeed(seedValue); |
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} |
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#ifdef IS_MPI |
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strcpy(checkPointMsg, "Succesfully gathered all information from Bass\n"); |
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strcpy(checkPointMsg, "Successfully gathered all information from Bass\n"); |
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MPIcheckPoint(); |
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#endif // is_mpi |
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} |
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case FF_EAM: |
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the_ff = new EAM_FF(); |
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break; |
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|
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case FF_H2O: |
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the_ff = new WATER(); |
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break; |
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default: |
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//push data into siminfo, therefore, we can retrieve later |
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theInfo.addProperty(zconsParaData); |
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} |
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|
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void SimSetup::makeMinimizer(){ |
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|
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OOPSEMinimizerBase* myOOPSEMinimizerBase; |
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ObjFunctor1 * objFunc; |
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OutputFunctor* outputFunc; |
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ConcreteNLModel1* nlp; |
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MinimizerParameterSet* param; |
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ConjugateMinimizerBase* minimizer; |
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int dim; |
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|
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for (int i = 0; i < nInfo; i++){ |
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//creat |
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myOOPSEMinimizerBase = new OOPSEMinimizerBase(&(info[i]), the_ff); |
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|
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//creat the object functor; |
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objFunc = (ObjFunctor1*) new ClassMemObjFunctor1<OOPSEMinimizerBase> |
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(myOOPSEMinimizerBase, &OOPSEMinimizerBase::calcGradient); |
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|
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//creat output functor; |
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outputFunc = new ClassMemOutputFunctor<OOPSEMinimizerBase> |
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(myOOPSEMinimizerBase, &OOPSEMinimizerBase::output); |
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|
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//creat nonlinear model |
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dim = myOOPSEMinimizerBase->getDim(); |
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nlp = new ConcreteNLModel1(dim, objFunc); |
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|
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//prepare parameter set for minimizer |
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param = new MinimizerParameterSet(); |
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param->setDefaultParameter(); |
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|
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if (globals->haveMinimizer()){ |
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param->setFTol(globals->getMinFTol()); |
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} |
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|
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if (globals->haveMinGTol()){ |
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param->setGTol(globals->getMinGTol()); |
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} |
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|
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if (globals->haveMinMaxIter()){ |
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param->setMaxIteration(globals->getMinMaxIter()); |
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} |
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|
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if (globals->haveMinWriteFrq()){ |
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param->setMaxIteration(globals->getMinMaxIter()); |
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} |
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|
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if (globals->haveMinWriteFrq()){ |
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param->setWriteFrq(globals->getMinWriteFrq()); |
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} |
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|
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if (globals->haveMinResetFrq()){ |
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param->setResetFrq(globals->getMinResetFrq()); |
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} |
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|
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if (globals->haveMinLSMaxIter()){ |
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param->setLineSearchMaxIteration(globals->getMinLSMaxIter()); |
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} |
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|
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if (globals->haveMinLSTol()){ |
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param->setLineSearchTol(globals->getMinLSTol()); |
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} |
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|
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//creat the minimizer |
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minimizer = new PRCGMinimizer(nlp, param); |
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minimizer->setLineSearchStrategy(nlp, GoldenSection); |
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minimizer->setOutputFunctor(outputFunc); |
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|
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//store the minimizer into simInfo |
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info[i].the_minimizer = minimizer; |
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info[i].has_minimizer = true; |
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} |
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|
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} |
