OpenMD
2.6
Molecular Dynamics in the Open
|
#include <LangevinDynamics.hpp>
Public Member Functions | |
LangevinDynamics (SimInfo *info) | |
![]() | |
virtual | ~Integrator () |
Default Destructor. More... | |
void | integrate () |
void | updateSizes () |
void | setForceManager (ForceManager *forceMan) |
void | setVelocitizer (Velocitizer *velocitizer) |
void | setFluctuatingChargePropagator (FluctuatingChargePropagator *prop) |
void | setRotationAlgorithm (RotationAlgorithm *algo) |
void | setRNEMD (RNEMD *rnemd) |
Private Member Functions | |
virtual void | moveA () |
virtual void | moveB () |
virtual RealType | calcConservedQuantity () |
Definition at line 53 of file LangevinDynamics.hpp.
OpenMD::LangevinDynamics::LangevinDynamics | ( | SimInfo * | info | ) |
Definition at line 57 of file LangevinDynamics.cpp.
References OpenMD::Integrator::dt2, OpenMD::Integrator::forceMan_, and OpenMD::Integrator::setForceManager().
|
privatevirtual |
Implements OpenMD::Integrator.
Definition at line 172 of file LangevinDynamics.cpp.
|
privatevirtual |
Implements OpenMD::VelocityVerletIntegrator.
Definition at line 65 of file LangevinDynamics.cpp.
References OpenMD::Molecule::beginIntegrableObject(), OpenMD::SimInfo::beginMolecule(), OpenMD::Rattle::constraintA(), OpenMD::Integrator::dt, OpenMD::Integrator::dt2, OpenMD::Constants::energyConvert, OpenMD::Integrator::flucQ_, OpenMD::StuntDouble::getFrc(), OpenMD::StuntDouble::getJ(), OpenMD::StuntDouble::getMass(), OpenMD::StuntDouble::getPos(), OpenMD::StuntDouble::getTrq(), OpenMD::StuntDouble::getVel(), OpenMD::Integrator::info_, OpenMD::StuntDouble::isDirectional(), OpenMD::StuntDouble::lab2Body(), OpenMD::FluctuatingChargePropagator::moveA(), OpenMD::Molecule::nextIntegrableObject(), OpenMD::SimInfo::nextMolecule(), OpenMD::Integrator::rattle_, OpenMD::Integrator::rotAlgo_, OpenMD::RotationAlgorithm::rotate(), OpenMD::StuntDouble::setJ(), OpenMD::StuntDouble::setPos(), and OpenMD::StuntDouble::setVel().
|
privatevirtual |
Implements OpenMD::VelocityVerletIntegrator.
Definition at line 122 of file LangevinDynamics.cpp.
References OpenMD::Molecule::beginIntegrableObject(), OpenMD::SimInfo::beginMolecule(), OpenMD::Rattle::constraintB(), OpenMD::Integrator::dt2, OpenMD::Constants::energyConvert, OpenMD::Integrator::flucQ_, OpenMD::StuntDouble::getFrc(), OpenMD::StuntDouble::getJ(), OpenMD::StuntDouble::getMass(), OpenMD::StuntDouble::getTrq(), OpenMD::StuntDouble::getVel(), OpenMD::Integrator::info_, OpenMD::StuntDouble::isDirectional(), OpenMD::StuntDouble::lab2Body(), OpenMD::FluctuatingChargePropagator::moveB(), OpenMD::Molecule::nextIntegrableObject(), OpenMD::SimInfo::nextMolecule(), OpenMD::Integrator::rattle_, OpenMD::StuntDouble::setJ(), and OpenMD::StuntDouble::setVel().