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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" |
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> |
#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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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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if (simParams->haveMinimizer()) { |
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//create minimizer |
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< |
Minimizer* myMinimizer = MinimizerFactory::getInstance()->createMinimizer(toUpperCopy(simParams->getMinimizer()), info); |
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> |
OptimizationMethod* myMinimizer =OptimizationFactory::getInstance()->createOptimization(toUpperCopy(simParams->getMinimizer()), info); |
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|
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if (myMinimizer == NULL) { |
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< |
sprintf(painCave.errMsg, "Minimizer Factory can not create %s Minimizer\n", |
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> |
sprintf(painCave.errMsg, "Optimization Factory can not create %s OptimizationMethod\n", |
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simParams->getMinimizer().c_str()); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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< |
myMinimizer->minimize(); |
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> |
ForceManager* fman = new ForceManager(info); |
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> |
fman->initialize(); |
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> |
|
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> |
PotentialEnergyObjectiveFunction potObjf(info, fman); |
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> |
DumpStatusFunction dsf(info); |
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> |
DynamicVector<RealType> initCoords = potObjf.setInitialCoords(); |
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> |
Problem problem(potObjf, *(new NoConstraint()), dsf, initCoords); |
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> |
EndCriteria endCriteria(1000, 100, 1e-5, 1e-5, 1e-5); |
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> |
|
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> |
myMinimizer->minimize(problem, endCriteria); |
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> |
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delete myMinimizer; |
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} else if (simParams->haveEnsemble()) { |
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//create Integrator |
