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* @time 15:13am |
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* @version 1.0 |
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*/ |
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#include "integrators/IntegratorFactory.hpp" |
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#include "integrators/NVE.hpp" |
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#include "primitives/Molecule.hpp" |
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#include "utils/OOPSEConstant.hpp" |
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namespace oopse { |
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Integrator* createNVE(SimInfo* info) { |
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return new NVE(info); |
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} |
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//register the creator to IntegratorFactory |
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REGISTER_CREATOR(IntegratorFactory, "NVE", NVE); |
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bool registerNVEStatus = IntegratorFactory::getInstance()->registerIntegrator("NVE", createNVE); |
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NVE::NVE(SimInfo* info) { |
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NVE::NVE(SimInfo* info) : VelocityVerletIntegrator(info){ |
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} |
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NVE::moveA(){ |
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typename SimInfo::MoleculeIterator i; |
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std::vector<StuntDouble*>::iterator j; |
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void NVE::moveA(){ |
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SimInfo::MoleculeIterator i; |
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Molecule::IntegrableObjectIterator j; |
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Molecule* mol; |
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StuntDouble* integrableObject; |
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Vector3d vel; |
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Vector3d Tb; |
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Vector3d ji; |
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double mass; |
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// Raw degrees of freedom that we have to set |
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for (mol = info->beginMolecule(i); mol != NULL; mol = info->nextMolecule(i)) { |
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for (mol = info_->beginMolecule(i); mol != NULL; mol = info_->nextMolecule(i)) { |
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for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL; |
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integrableObject = mol->nextIntegrableObject(j)) { |
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mass = integrableObject->getMass(); |
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// velocity half step |
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vel += (halfStep /mass * UnitConstant::eConvert) * frc; |
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vel += (dt2 /mass * OOPSEConstant::energyConvert) * frc; |
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// position whole step |
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pos += fullStep * vel; |
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pos += dt * vel; |
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integrableObject->setVel(vel); |
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integrableObject->setPos(pos); |
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ji = integrableObject->getJ(); |
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ji += (halfStep * UnitConstant::eConvert) * Tb; |
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ji += (dt2 * OOPSEConstant::energyConvert) * Tb; |
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this->rotationPropagation( integrableObject, ji ); |
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rotAlgo->rotate(integrableObject, ji, dt); |
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integrableObject->setJ(ji); |
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} |
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} |
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} //end for(mol = info->beginMolecule(i)) |
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} //end for(mol = info_->beginMolecule(i)) |
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constraintAlgorithm->doConstrainA(); |
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//constraintAlgorithm->doConstrainA(); |
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} |
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NVE::moveB(){ |
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typename SimInfo::MoleculeIterator i; |
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std::vector<StuntDouble*>::iterator j; |
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void NVE::moveB(){ |
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SimInfo::MoleculeIterator i; |
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Molecule::IntegrableObjectIterator j; |
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Molecule* mol; |
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StuntDouble* integrableObject; |
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Vector3d vel; |
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Vector3d ji; |
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double mass; |
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for (mol = info->beginMolecule(i); mol != NULL; mol = info->nextMolecule(i)) { |
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for (mol = info_->beginMolecule(i); mol != NULL; mol = info_->nextMolecule(i)) { |
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for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL; |
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integrableObject = mol->nextIntegrableObject(j)) { |
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mass = integrableObject->getMass(); |
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// velocity half step |
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vel += (halfStep /mass * UnitConstant::eConvert) * frc; |
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vel += (dt2 /mass * OOPSEConstant::energyConvert) * frc; |
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integrableObject->setVel(vel); |
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ji = integrableObject->getJ(); |
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ji += (halfStep * UnitConstant::eConvert) * Tb; |
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ji += (dt2 * OOPSEConstant::energyConvert) * Tb; |
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integrableObject->setJ(ji); |
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} |
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} |
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} //end for(mol = info->beginMolecule(i)) |
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} //end for(mol = info_->beginMolecule(i)) |
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constraintAlgorithm->doConstrainB(); |
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//constraintAlgorithm->doConstrainB(); |
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} |
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double NVE::calcConservedQuantity() { |
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return thermo.getTotalE(); |
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} |
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} //end namespace oopse |
