| 38 |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
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* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
+ |
* [6] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012). |
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*/ |
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|
| 44 |
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#ifdef IS_MPI |
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#include "restraints/RestraintForceManager.hpp" |
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#include "integrators/IntegratorFactory.hpp" |
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#include "integrators/Integrator.hpp" |
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< |
#include "minimizers/MinimizerFactory.hpp" |
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< |
#include "minimizers/Minimizer.hpp" |
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> |
#include "optimization/OptimizationFactory.hpp" |
| 59 |
> |
#include "optimization/Method.hpp" |
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> |
#include "optimization/Constraint.hpp" |
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> |
#include "optimization/Problem.hpp" |
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> |
#include "optimization/PotentialEnergyObjectiveFunction.hpp" |
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#include "restraints/ThermoIntegrationForceManager.hpp" |
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|
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using namespace OpenMD; |
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+ |
using namespace QuantLib; |
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|
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int main(int argc,char* argv[]){ |
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|
| 116 |
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" | [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |\n"<< |
| 117 |
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" | [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |\n"<< |
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" | [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |\n"<< |
| 119 |
< |
" | [6] Kuang & Gezelter, Mol. Phys., in press (2012). |\n"<< |
| 119 |
> |
" | [6] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012). |\n"<< |
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" +--------------------------------------------------------------------------+\n"<< |
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"\n"; |
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|
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SimInfo* info = creator.createSim(argv[1]); |
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Globals* simParams = info->getSimParams(); |
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+ |
MinimizerParameters* miniPars = simParams->getMinimizerParameters(); |
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|
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< |
if (simParams->haveMinimizer() && simParams->haveEnsemble()) { |
| 146 |
< |
sprintf(painCave.errMsg, "Minimizer keyword and Ensemble keyword can not exist together\n"); |
| 145 |
> |
if (miniPars->getUseMinimizer() && simParams->haveEnsemble()) { |
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> |
sprintf(painCave.errMsg, "Ensemble keyword can not co-exist with useMinimizer = \"true\" in the minimizer block\n"); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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– |
|
| 150 |
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|
| 151 |
< |
if (simParams->haveMinimizer()) { |
| 151 |
> |
if (miniPars->getUseMinimizer()) { |
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//create minimizer |
| 153 |
< |
Minimizer* myMinimizer = MinimizerFactory::getInstance()->createMinimizer(toUpperCopy(simParams->getMinimizer()), info); |
| 153 |
> |
OptimizationMethod* myMinimizer =OptimizationFactory::getInstance()->createOptimization(toUpperCopy(miniPars->getMethod()), info); |
| 154 |
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|
| 155 |
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if (myMinimizer == NULL) { |
| 156 |
< |
sprintf(painCave.errMsg, "Minimizer Factory can not create %s Minimizer\n", |
| 157 |
< |
simParams->getMinimizer().c_str()); |
| 156 |
> |
sprintf(painCave.errMsg, "Optimization Factory can not create %s OptimizationMethod\n", |
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> |
miniPars->getMethod().c_str()); |
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painCave.isFatal = 1; |
| 159 |
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simError(); |
| 160 |
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} |
| 161 |
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|
| 162 |
< |
myMinimizer->minimize(); |
| 162 |
> |
ForceManager* fman = new ForceManager(info); |
| 163 |
> |
fman->initialize(); |
| 164 |
> |
|
| 165 |
> |
PotentialEnergyObjectiveFunction potObjf(info, fman); |
| 166 |
> |
DumpStatusFunction dsf(info); |
| 167 |
> |
DynamicVector<RealType> initCoords = potObjf.setInitialCoords(); |
| 168 |
> |
Problem problem(potObjf, *(new NoConstraint()), dsf, initCoords); |
| 169 |
> |
|
| 170 |
> |
|
| 171 |
> |
int maxIter = miniPars->getMaxIterations(); |
| 172 |
> |
int mssIter = miniPars->getMaxStationaryStateIterations(); |
| 173 |
> |
RealType rEps = miniPars->getRootEpsilon(); |
| 174 |
> |
RealType fEps = miniPars->getFunctionEpsilon(); |
| 175 |
> |
RealType gnEps = miniPars->getGradientNormEpsilon(); |
| 176 |
> |
|
| 177 |
> |
EndCriteria endCriteria(maxIter, mssIter, rEps, fEps, gnEps); |
| 178 |
> |
|
| 179 |
> |
myMinimizer->minimize(problem, endCriteria); |
| 180 |
> |
|
| 181 |
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delete myMinimizer; |
| 182 |
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} else if (simParams->haveEnsemble()) { |
| 183 |
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//create Integrator |
