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#include <cmath> |
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#include "restraints/ThermoIntegrationForceManager.hpp" |
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#include "integrators/Integrator.hpp" |
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#include "math/SquareMatrix3.hpp" |
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#include "primitives/Molecule.hpp" |
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#include "utils/simError.h" |
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#include "utils/OOPSEConstant.hpp" |
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// build the scaling factor used to modulate the forces and torques |
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factor_ = pow(tIntLambda_, tIntK_); |
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sprintf(painCave.errMsg,"%f is the factor\n",factor_); |
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painCave.isFatal = 0; |
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simError(); |
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} |
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ThermoIntegrationForceManager::~ThermoIntegrationForceManager(){ |
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StuntDouble* integrableObject; |
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Vector3d frc; |
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Vector3d trq; |
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Mat3x3d tempTau; |
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curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
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// perform the standard calcForces first |
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ForceManager::calcForces(needPotential, needStress); |
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curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
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// now scale forces and torques of all the integrableObjects |
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for (mol = info_->beginMolecule(mi); mol != NULL; |
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integrableObject->setTrq(trq); |
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} |
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} |
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// set vraw to be the unmodulated potential |
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lrPot_ = curSnapshot->statData[Stats::POTENTIAL_ENERGY]; |
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curSnapshot->statData[Stats::VRAW] = lrPot_; |
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// modulate the potential and update the snapshot |
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lrPot_ *= factor_; |
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curSnapshot->statData[Stats::POTENTIAL_ENERGY] = lrPot_; |
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} |
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// set vraw to be the unmodulated potential |
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lrPot_ = curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL]; |
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curSnapshot->statData[Stats::VRAW] = lrPot_; |
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// modulate the potential and update the snapshot |
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lrPot_ *= factor_; |
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curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot_; |
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// scale the pressure tensor |
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tempTau = curSnapshot->statData.getTau(); |
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tempTau *= factor_; |
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curSnapshot->statData.setTau(tempTau); |
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// do crystal restraint forces for thermodynamic integration |
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if (simParam->getUseSolidThermInt()) { |
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lrPot_ += restraint_->Calc_Restraint_Forces(); |
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curSnapshot->statData[Stats::POTENTIAL_ENERGY] = lrPot_; |
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curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot_; |
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vHarm_ = restraint_->getVharm(); |
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curSnapshot->statData[Stats::VHARM] = vHarm_; |
