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#include "integrators/NVT.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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namespace oopse { |
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|
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NVT::NVT(SimInfo* info) : VelocityVerletIntegrator(info), chiTolerance_ (1e-6) { |
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|
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Globals* globals = info_->getGlobals(); |
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|
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if (globals->getUseInitXSstate()) { |
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Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
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currSnapshot->setChi(0.0); |
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currSnapshot->setIntegralOfChiDt(0.0); |
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} |
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|
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if (!globals->haveTargetTemp()) { |
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sprintf(painCave.errMsg, "You can't use the NVT integrator without a targetTemp_!\n"); |
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painCave.isFatal = 1; |
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painCave.severity = OOPSE_ERROR; |
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simError(); |
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} else { |
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targetTemp_ = globals->getTargetTemp(); |
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} |
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|
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// We must set tauThermostat_. |
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|
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if (!globals->haveTauThermostat()) { |
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sprintf(painCave.errMsg, "If you use the constant temperature\n" |
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"\tintegrator, you must set tauThermostat_.\n"); |
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|
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painCave.severity = OOPSE_ERROR; |
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painCave.isFatal = 1; |
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simError(); |
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} else { |
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tauThermostat_ = globals->getTauThermostat(); |
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} |
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|
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update(); |
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} |
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|
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void NVT::update() { |
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oldVel_.resize(info_->getNIntegrableObjects()); |
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oldJi_.resize(info_->getNIntegrableObjects()); |
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} |
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void NVT::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 Tb; |
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Vector3d ji; |
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double mass; |
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Vector3d vel; |
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Vector3d pos; |
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Vector3d frc; |
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|
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Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
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double chi = currSnapshot->getChi(); |
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double integralOfChidt = currSnapshot->getIntegralOfChiDt(); |
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|
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// We need the temperature at time = t for the chi update below: |
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|
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double instTemp = thermo.getTemperature(); |
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|
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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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|
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vel = integrableObject->getVel(); |
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pos = integrableObject->getPos(); |
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frc = integrableObject->getFrc(); |
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|
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mass = integrableObject->getMass(); |
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|
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// velocity half step (use chi from previous step here): |
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//vel[j] += dt2 * ((frc[j] / mass ) * OOPSEConstant::energyConvert - vel[j]*chi); |
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vel = dt2 *OOPSEConstant::energyConvert/mass*frc - dt2*chi*vel; |
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|
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// position whole step |
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//pos[j] += dt * vel[j]; |
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pos += dt * vel; |
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|
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integrableObject->setVel(vel); |
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integrableObject->setPos(pos); |
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|
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if (integrableObject->isDirectional()) { |
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|
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// get and convert the torque to body frame |
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|
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Tb = integrableObject->getTrq(); |
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integrableObject->lab2Body(Tb); |
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|
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// get the angular momentum, and propagate a half step |
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|
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ji = integrableObject->getJ(); |
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|
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//ji[j] += dt2 * (Tb[j] * OOPSEConstant::energyConvert - ji[j]*chi); |
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ji += dt2*OOPSEConstant::energyConvert*Tb - dt2*chi *ji; |
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rotAlgo->rotate(integrableObject, ji, dt); |
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|
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integrableObject->setJ(ji); |
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} |
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} |
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|
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} |
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|
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//constraintAlgorithm->doConstrainA(); |
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|
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// Finally, evolve chi a half step (just like a velocity) using |
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// temperature at time t, not time t+dt/2 |
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|
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|
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chi += dt2 * (instTemp / targetTemp_ - 1.0) / (tauThermostat_ * tauThermostat_); |
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integralOfChidt += chi * dt2; |
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|
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currSnapshot->setChi(chi); |
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currSnapshot->setIntegralOfChiDt(integralOfChidt); |
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} |
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|
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void NVT::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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|
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Vector3d Tb; |
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Vector3d ji; |
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Vector3d vel; |
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Vector3d frc; |
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double mass; |
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double instTemp; |
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int index; |
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// Set things up for the iteration: |
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|
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Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
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double chi = currSnapshot->getChi(); |
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double oldChi = chi; |
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double prevChi; |
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double integralOfChidt = currSnapshot->getIntegralOfChiDt(); |
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|
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index = 0; |
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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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oldVel_[index] = integrableObject->getVel(); |
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oldJi_[index] = integrableObject->getJ(); |
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} |
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++index; |
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} |
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|
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// do the iteration: |
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|
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for(int k = 0; k < maxIterNum_; k++) { |
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index = 0; |
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instTemp = thermo.getTemperature(); |
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|
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// evolve chi another half step using the temperature at t + dt/2 |
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|
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prevChi = chi; |
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chi = oldChi + dt2 * (instTemp / targetTemp_ - 1.0) / (tauThermostat_ * tauThermostat_); |
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|
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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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|
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frc = integrableObject->getFrc(); |
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vel = integrableObject->getVel(); |
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|
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mass = integrableObject->getMass(); |
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|
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// velocity half step |
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//for(j = 0; j < 3; j++) |
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// vel[j] = oldVel_[3*i+j] + dt2 * ((frc[j] / mass ) * OOPSEConstant::energyConvert - oldVel_[3*i + j]*chi); |
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vel = oldVel_[index] + dt2/mass*OOPSEConstant::energyConvert * frc - dt2*chi*oldVel_[index]; |
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|
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integrableObject->setVel(vel); |
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|
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if (integrableObject->isDirectional()) { |
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|
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// get and convert the torque to body frame |
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|
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Tb = integrableObject->getTrq(); |
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integrableObject->lab2Body(Tb); |
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|
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//for(j = 0; j < 3; j++) |
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// ji[j] = oldJi_[3*i + j] + dt2 * (Tb[j] * OOPSEConstant::energyConvert - oldJi_[3*i+j]*chi); |
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ji += dt2*OOPSEConstant::energyConvert*Tb - dt2*chi *oldJi_[index]; |
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|
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integrableObject->setJ(ji); |
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} |
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} |
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} |
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|
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|
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//constraintAlgorithm->doConstrainB(); |
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|
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if (fabs(prevChi - chi) <= chiTolerance_) |
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break; |
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|
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++index; |
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} |
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|
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integralOfChidt += dt2 * chi; |
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|
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currSnapshot->setChi(chi); |
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currSnapshot->setIntegralOfChiDt(integralOfChidt); |
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} |
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|
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|
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double NVT::calcConservedQuantity() { |
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Snapshot* currSnapshot = info_->getSnapshotManager()->getCurrentSnapshot(); |
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double chi = currSnapshot->getChi(); |
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double integralOfChidt = currSnapshot->getIntegralOfChiDt(); |
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double conservedQuantity; |
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double fkBT; |
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double Energy; |
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double thermostat_kinetic; |
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double thermostat_potential; |
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|
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fkBT = info_->getNdf() *OOPSEConstant::kB *targetTemp_; |
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|
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Energy = thermo.getTotalE(); |
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|
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thermostat_kinetic = fkBT * tauThermostat_ * tauThermostat_ * chi * chi / (2.0 * OOPSEConstant::energyConvert); |
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|
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thermostat_potential = fkBT * integralOfChidt / OOPSEConstant::energyConvert; |
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|
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conservedQuantity = Energy + thermostat_kinetic + thermostat_potential; |
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|
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return conservedQuantity; |
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} |
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|
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|
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}//end namespace oopse |