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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 "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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|
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} |
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theInfo.addProperty(zconsForcePolicy); |
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+ |
|
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+ |
//set zcons gap |
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DoubleData* zconsGap = new DoubleData(); |
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zconsGap->setID(ZCONSGAP_ID); |
| 1670 |
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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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|
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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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+ |
|
| 1685 |
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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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|
| 1723 |
> |
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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} |
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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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> |
|
| 1745 |
> |
OOPSEMinimizer* myOOPSEMinimizer; |
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MinimizerParameterSet* param; |
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< |
ConjugateMinimizerBase* minimizer; |
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int dim; |
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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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< |
//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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> |
|
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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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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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> |
if (globals->haveMinStepSize()){ |
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> |
param->setStepSize(globals->getMinStepSize()); |
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} |
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if (globals->haveMinLSMaxIter()){ |
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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); |
| 1779 |
– |
minimizer->setOutputFunctor(outputFunc); |
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|
| 1787 |
+ |
strcpy(minimizerName, globals->getMinimizer()); |
| 1788 |
+ |
|
| 1789 |
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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")){ |
| 1793 |
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//myOOPSEMinimizer = MinimizerFactory.creatMinimizer("", &(info[i]), the_ff, param); |
| 1794 |
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myOOPSEMinimizer = new SDMinimizer(&(info[i]), the_ff, param); |
| 1795 |
+ |
} |
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else{ |
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+ |
sprintf(painCave.errMsg, |
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"SimSetup error: Unrecognized Minimizer, use Conjugate Gradient \n"); |
| 1799 |
+ |
painCave.isFatal = 0; |
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+ |
simError(); |
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+ |
|
| 1802 |
+ |
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 = minimizer; |
| 1807 |
> |
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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> |
|
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} |
