BALL::CanonicalMD Member List

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

abort_by_energy_enabled_ (defined in BALL::MolecularDynamics)	BALL::MolecularDynamics	[protected]
abort_energy_ (defined in BALL::MolecularDynamics)	BALL::MolecularDynamics	[protected]
atom_vector_ (defined in BALL::MolecularDynamics)	BALL::MolecularDynamics	[protected]
bath_relaxation_time_	BALL::CanonicalMD	[protected]
calculateFactors_()	BALL::CanonicalMD	[protected]
CanonicalMD() (defined in BALL::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_ (defined in BALL::MolecularDynamics)	BALL::MolecularDynamics	[protected]
current_time_ (defined in BALL::MolecularDynamics)	BALL::MolecularDynamics	[protected]
enableEnergyAbortCondition(bool state)	BALL::MolecularDynamics
energy_output_frequency_ (defined in BALL::MolecularDynamics)	BALL::MolecularDynamics	[protected]
energyAbortConditionEnabled() const	BALL::MolecularDynamics
force_field_ptr_ (defined in BALL::MolecularDynamics)	BALL::MolecularDynamics	[protected]
getBathRelaxationTime() const	BALL::CanonicalMD
getEnergyOutputFrequency() const	BALL::MolecularDynamics
getEnergyToAbort() const	BALL::MolecularDynamics
getForceField() const	BALL::MolecularDynamics
getKineticEnergy() const	BALL::MolecularDynamics
getMaximalNumberOfIterations() const	BALL::MolecularDynamics
getMaximalSimulationTime() const	BALL::MolecularDynamics
getNumberOfIterations() const	BALL::MolecularDynamics
getPotentialEnergy() const	BALL::MolecularDynamics
getSnapShotFrequency() const	BALL::MolecularDynamics
getTemperature() const	BALL::MolecularDynamics
getTime() const	BALL::MolecularDynamics
getTimeStep() const	BALL::MolecularDynamics
getTotalEnergy() const	BALL::MolecularDynamics
isValid() const	BALL::MolecularDynamics
kinetic_energy_ (defined in BALL::MolecularDynamics)	BALL::MolecularDynamics	[protected]
mass_factor_	BALL::CanonicalMD	[protected]
maximal_number_of_iterations_ (defined in BALL::MolecularDynamics)	BALL::MolecularDynamics	[protected]
MolecularDynamics()	BALL::MolecularDynamics
MolecularDynamics(ForceField &force_field)	BALL::MolecularDynamics
MolecularDynamics(const MolecularDynamics &rhs)	BALL::MolecularDynamics
number_of_iteration_ (defined in BALL::MolecularDynamics)	BALL::MolecularDynamics	[protected]
operator=(const CanonicalMD &rhs)	BALL::CanonicalMD
BALL::MolecularDynamics::operator=(const MolecularDynamics &rhs)	BALL::MolecularDynamics
options	BALL::MolecularDynamics
reference_temperature_ (defined in BALL::MolecularDynamics)	BALL::MolecularDynamics	[protected]
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::CanonicalMD	[virtual]
setup(ForceField &force_field, SnapShotManager *ssm=0)	BALL::CanonicalMD	[virtual]
setup(ForceField &force_field, SnapShotManager *ssm, const Options &options)	BALL::CanonicalMD	[virtual]
simulate(bool restart=false)	BALL::MolecularDynamics
simulateIterations(Size number, bool restart=false)	BALL::CanonicalMD	[virtual]
simulateTime(double simulation_time, bool restart=false)	BALL::MolecularDynamics
snapshot_frequency_ (defined in BALL::MolecularDynamics)	BALL::MolecularDynamics	[protected]
snapshot_manager_ptr_ (defined in BALL::MolecularDynamics)	BALL::MolecularDynamics	[protected]
specificSetup()	BALL::CanonicalMD	[virtual]
system_ptr_ (defined in BALL::MolecularDynamics)	BALL::MolecularDynamics	[protected]
time_step_ (defined in BALL::MolecularDynamics)	BALL::MolecularDynamics	[protected]
total_energy_ (defined in BALL::MolecularDynamics)	BALL::MolecularDynamics	[protected]
updateInstantaneousTemperature() (defined in BALL::MolecularDynamics)	BALL::MolecularDynamics	[protected]
valid_ (defined in BALL::MolecularDynamics)	BALL::MolecularDynamics	[protected]
~CanonicalMD()	BALL::CanonicalMD	[virtual]
~MolecularDynamics()	BALL::MolecularDynamics	[virtual]