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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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#include "OOPSEMinimizer.hpp" |
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#ifdef IS_MPI |
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#include "mpiBASS.h" |
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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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#define FF_H2O 3 |
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using namespace std; |
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makeOutNames(); |
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// make the integrator |
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makeIntegrator(); |
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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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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, "Successfully gathered all information from Bass\n"); |
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MPIcheckPoint(); |
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} |
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theInfo.addProperty(zconsForcePolicy); |
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//set zcons gap |
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DoubleData* zconsGap = new DoubleData(); |
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zconsGap->setID(ZCONSGAP_ID); |
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|
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if (globals->haveZConsGap()){ |
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zconsGap->setData(globals->getZconsGap()); |
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theInfo.addProperty(zconsGap); |
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} |
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|
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//set zcons fixtime |
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DoubleData* zconsFixtime = new DoubleData(); |
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zconsFixtime->setID(ZCONSFIXTIME_ID); |
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if (globals->haveZConsFixTime()){ |
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zconsFixtime->setData(globals->getZconsFixtime()); |
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theInfo.addProperty(zconsFixtime); |
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} |
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|
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//set zconsUsingSMD |
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IntData* zconsUsingSMD = new IntData(); |
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zconsUsingSMD->setID(ZCONSUSINGSMD_ID); |
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|
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if (globals->haveZConsUsingSMD()){ |
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zconsUsingSMD->setData(globals->getZconsUsingSMD()); |
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theInfo.addProperty(zconsUsingSMD); |
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} |
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|
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//Determine the name of ouput file and add it into SimInfo's property list |
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//Be careful, do not use inFileName, since it is a pointer which |
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//point to a string at master node, and slave nodes do not contain that string |
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tempParaItem.zPos = zconStamp[i]->getZpos(); |
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tempParaItem.zconsIndex = zconStamp[i]->getMolIndex(); |
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tempParaItem.kRatio = zconStamp[i]->getKratio(); |
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tempParaItem.havingCantVel = zconStamp[i]->haveCantVel(); |
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tempParaItem.cantVel = zconStamp[i]->getCantVel(); |
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zconsParaData->addItem(tempParaItem); |
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} |
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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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OOPSEMinimizer* myOOPSEMinimizer; |
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MinimizerParameterSet* param; |
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char minimizerName[100]; |
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|
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for (int i = 0; i < nInfo; i++){ |
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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->haveMinStepSize()){ |
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param->setStepSize(globals->getMinStepSize()); |
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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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strcpy(minimizerName, globals->getMinimizer()); |
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|
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if (!strcasecmp(minimizerName, "CG")){ |
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myOOPSEMinimizer = new PRCGMinimizer(&(info[i]), the_ff, param); |
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} |
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else if (!strcasecmp(minimizerName, "SD")){ |
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//myOOPSEMinimizer = MinimizerFactory.creatMinimizer("", &(info[i]), the_ff, param); |
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myOOPSEMinimizer = new SDMinimizer(&(info[i]), the_ff, param); |
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} |
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else{ |
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sprintf(painCave.errMsg, |
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"SimSetup error: Unrecognized Minimizer, use Conjugate Gradient \n"); |
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painCave.isFatal = 0; |
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simError(); |
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|
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myOOPSEMinimizer = new PRCGMinimizer(&(info[i]), the_ff, param); |
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} |
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info[i].the_integrator = myOOPSEMinimizer; |
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|
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//store the minimizer into simInfo |
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info[i].the_minimizer = myOOPSEMinimizer; |
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info[i].has_minimizer = true; |
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} |
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|
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} |
