BALL 1.5.0
BALL::CanonicalMD Member List

This is the complete list of members for BALL::CanonicalMD, including all inherited members.

abort_by_energy_enabled_BALL::MolecularDynamicsprotected
abort_energy_BALL::MolecularDynamicsprotected
atom_vector_BALL::MolecularDynamicsprotected
bath_relaxation_time_BALL::CanonicalMDprotected
calculateFactors_()BALL::CanonicalMDprotected
CanonicalMD()BALL::CanonicalMD
CanonicalMD(ForceField &myforcefield)BALL::CanonicalMD
CanonicalMD(ForceField &force_field, SnapShotManager *ssm)BALL::CanonicalMD
CanonicalMD(ForceField &myforcefield, SnapShotManager *ssm, const Options &options)BALL::CanonicalMD
CanonicalMD(const CanonicalMD &rhs)BALL::CanonicalMD
current_temperature_BALL::MolecularDynamicsprotected
current_time_BALL::MolecularDynamicsprotected
enableEnergyAbortCondition(bool state)BALL::MolecularDynamics
energy_output_frequency_BALL::MolecularDynamicsprotected
energyAbortConditionEnabled() constBALL::MolecularDynamics
force_field_ptr_BALL::MolecularDynamicsprotected
getBathRelaxationTime() constBALL::CanonicalMD
getEnergyOutputFrequency() constBALL::MolecularDynamics
getEnergyToAbort() constBALL::MolecularDynamics
getForceField() constBALL::MolecularDynamics
getKineticEnergy() constBALL::MolecularDynamics
getMaximalNumberOfIterations() constBALL::MolecularDynamics
getMaximalSimulationTime() constBALL::MolecularDynamics
getNumberOfIterations() constBALL::MolecularDynamics
getPotentialEnergy() constBALL::MolecularDynamics
getSnapShotFrequency() constBALL::MolecularDynamics
getTemperature() constBALL::MolecularDynamics
getTime() constBALL::MolecularDynamics
getTimeStep() constBALL::MolecularDynamics
getTotalEnergy() constBALL::MolecularDynamics
isValid() constBALL::MolecularDynamics
kinetic_energy_BALL::MolecularDynamicsprotected
mass_factor_BALL::CanonicalMDprotected
maximal_number_of_iterations_BALL::MolecularDynamicsprotected
MolecularDynamics()BALL::MolecularDynamics
MolecularDynamics(ForceField &force_field)BALL::MolecularDynamics
MolecularDynamics(const MolecularDynamics &rhs)BALL::MolecularDynamics
number_of_iteration_BALL::MolecularDynamicsprotected
operator=(const CanonicalMD &rhs)BALL::CanonicalMD
BALL::MolecularDynamics::operator=(const MolecularDynamics &rhs)BALL::MolecularDynamics
optionsBALL::MolecularDynamics
reference_temperature_BALL::MolecularDynamicsprotected
set(const MolecularDynamics &rhs)BALL::MolecularDynamics
setBathRelaxationTime(double time)BALL::CanonicalMD
setCurrentTime(double time)BALL::MolecularDynamics
setEnergyOutputFrequency(Size number)BALL::MolecularDynamics
setEnergyToAbort(float value)BALL::MolecularDynamics
setMaximalNumberOfIterations(Size number)BALL::MolecularDynamics
setMaximalSimulationTime(double time)BALL::MolecularDynamics
setNumberOfIteration(Size number)BALL::MolecularDynamics
setReferenceTemperature(double temperature)BALL::MolecularDynamics
setSnapShotFrequency(Size number)BALL::MolecularDynamics
setTimeStep(double time)BALL::CanonicalMDvirtual
setup(ForceField &force_field, SnapShotManager *ssm=0)BALL::CanonicalMDvirtual
setup(ForceField &force_field, SnapShotManager *ssm, const Options &options)BALL::CanonicalMDvirtual
simulate(bool restart=false)BALL::MolecularDynamics
simulateIterations(Size number, bool restart=false)BALL::CanonicalMDvirtual
simulateTime(double simulation_time, bool restart=false)BALL::MolecularDynamics
snapshot_frequency_BALL::MolecularDynamicsprotected
snapshot_manager_ptr_BALL::MolecularDynamicsprotected
specificSetup()BALL::CanonicalMDvirtual
system_ptr_BALL::MolecularDynamicsprotected
time_step_BALL::MolecularDynamicsprotected
total_energy_BALL::MolecularDynamicsprotected
updateInstantaneousTemperature()BALL::MolecularDynamicsprotected
valid_BALL::MolecularDynamicsprotected
~CanonicalMD()BALL::CanonicalMDvirtual
~MolecularDynamics()BALL::MolecularDynamicsvirtual