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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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|
| 1663 |
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} |
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| 1665 |
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theInfo.addProperty(zconsForcePolicy); |
| 1666 |
+ |
|
| 1667 |
+ |
//set zcons gap |
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+ |
DoubleData* zconsGap = new DoubleData(); |
| 1669 |
+ |
zconsGap->setID(ZCONSGAP_ID); |
| 1670 |
+ |
|
| 1671 |
+ |
if (globals->haveZConsGap()){ |
| 1672 |
+ |
zconsGap->setData(globals->getZconsGap()); |
| 1673 |
+ |
theInfo.addProperty(zconsGap); |
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+ |
} |
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+ |
|
| 1676 |
+ |
//set zcons fixtime |
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DoubleData* zconsFixtime = new DoubleData(); |
| 1678 |
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zconsFixtime->setID(ZCONSFIXTIME_ID); |
| 1679 |
+ |
|
| 1680 |
+ |
if (globals->haveZConsFixTime()){ |
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zconsFixtime->setData(globals->getZconsFixtime()); |
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+ |
theInfo.addProperty(zconsFixtime); |
| 1683 |
+ |
} |
| 1684 |
+ |
|
| 1685 |
+ |
//set zconsUsingSMD |
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+ |
IntData* zconsUsingSMD = new IntData(); |
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+ |
zconsUsingSMD->setID(ZCONSUSINGSMD_ID); |
| 1688 |
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|
| 1689 |
+ |
if (globals->haveZConsUsingSMD()){ |
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+ |
zconsUsingSMD->setData(globals->getZconsUsingSMD()); |
| 1691 |
+ |
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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void SimSetup::makeMinimizer(){ |
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| 1745 |
< |
OOPSEMinimizerBase* myOOPSEMinimizerBase; |
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< |
ObjFunctor1 * objFunc; |
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< |
OutputFunctor* outputFunc; |
| 1719 |
< |
ConcreteNLModel1* nlp; |
| 1745 |
> |
OOPSEMinimizer* myOOPSEMinimizer; |
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MinimizerParameterSet* param; |
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< |
ConjugateMinimizerBase* minimizer; |
| 1722 |
< |
int dim; |
| 1747 |
> |
char minimizerName[100]; |
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|
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for (int i = 0; i < nInfo; i++){ |
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< |
//creat |
| 1726 |
< |
myOOPSEMinimizerBase = new OOPSEMinimizerBase(&(info[i]), the_ff); |
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< |
|
| 1728 |
< |
info[i].the_integrator = myOOPSEMinimizerBase; |
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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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< |
|
| 1741 |
< |
nlp->setX(myOOPSEMinimizerBase->getCoor()); |
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< |
|
| 1750 |
> |
|
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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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< |
if (globals->haveMinResetFrq()){ |
| 1776 |
< |
param->setResetFrq(globals->getMinResetFrq()); |
| 1775 |
> |
if (globals->haveMinStepSize()){ |
| 1776 |
> |
param->setStepSize(globals->getMinStepSize()); |
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} |
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| 1779 |
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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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} |
| 1778 |
– |
|
| 1779 |
– |
//creat the minimizer |
| 1780 |
– |
minimizer = new PRCGMinimizer(nlp, param); |
| 1781 |
– |
minimizer->setLineSearchStrategy(nlp, GoldenSection); |
| 1782 |
– |
minimizer->setOutputFunctor(outputFunc); |
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|
| 1787 |
+ |
strcpy(minimizerName, globals->getMinimizer()); |
| 1788 |
+ |
|
| 1789 |
+ |
if (!strcasecmp(minimizerName, "CG")){ |
| 1790 |
+ |
myOOPSEMinimizer = new PRCGMinimizer(&(info[i]), the_ff, param); |
| 1791 |
+ |
} |
| 1792 |
+ |
else if (!strcasecmp(minimizerName, "SD")){ |
| 1793 |
+ |
//myOOPSEMinimizer = MinimizerFactory.creatMinimizer("", &(info[i]), the_ff, param); |
| 1794 |
+ |
myOOPSEMinimizer = new SDMinimizer(&(info[i]), the_ff, param); |
| 1795 |
+ |
} |
| 1796 |
+ |
else{ |
| 1797 |
+ |
sprintf(painCave.errMsg, |
| 1798 |
+ |
"SimSetup error: Unrecognized Minimizer, use Conjugate Gradient \n"); |
| 1799 |
+ |
painCave.isFatal = 0; |
| 1800 |
+ |
simError(); |
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+ |
|
| 1802 |
+ |
myOOPSEMinimizer = new PRCGMinimizer(&(info[i]), the_ff, param); |
| 1803 |
+ |
} |
| 1804 |
+ |
info[i].the_integrator = myOOPSEMinimizer; |
| 1805 |
+ |
|
| 1806 |
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//store the minimizer into simInfo |
| 1807 |
< |
info[i].the_minimizer = minimizer; |
| 1807 |
> |
info[i].the_minimizer = myOOPSEMinimizer; |
| 1808 |
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info[i].has_minimizer = true; |
| 1809 |
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} |
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