BALL
1.4.79
BALL
CanonicalMD
BALL::CanonicalMD Member List
This is the complete list of members for
BALL::CanonicalMD
, including all inherited members.
abort_by_energy_enabled_
BALL::MolecularDynamics
protected
abort_energy_
BALL::MolecularDynamics
protected
atom_vector_
BALL::MolecularDynamics
protected
bath_relaxation_time_
BALL::CanonicalMD
protected
calculateFactors_
()
BALL::CanonicalMD
protected
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::MolecularDynamics
protected
current_time_
BALL::MolecularDynamics
protected
enableEnergyAbortCondition
(bool state)
BALL::MolecularDynamics
energy_output_frequency_
BALL::MolecularDynamics
protected
energyAbortConditionEnabled
() const
BALL::MolecularDynamics
force_field_ptr_
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_
BALL::MolecularDynamics
protected
mass_factor_
BALL::CanonicalMD
protected
maximal_number_of_iterations_
BALL::MolecularDynamics
protected
MolecularDynamics
()
BALL::MolecularDynamics
MolecularDynamics
(ForceField &force_field)
BALL::MolecularDynamics
MolecularDynamics
(const MolecularDynamics &rhs)
BALL::MolecularDynamics
number_of_iteration_
BALL::MolecularDynamics
protected
operator=
(const CanonicalMD &rhs)
BALL::CanonicalMD
BALL::MolecularDynamics::operator=
(const MolecularDynamics &rhs)
BALL::MolecularDynamics
options
BALL::MolecularDynamics
reference_temperature_
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_
BALL::MolecularDynamics
protected
snapshot_manager_ptr_
BALL::MolecularDynamics
protected
specificSetup
()
BALL::CanonicalMD
virtual
system_ptr_
BALL::MolecularDynamics
protected
time_step_
BALL::MolecularDynamics
protected
total_energy_
BALL::MolecularDynamics
protected
updateInstantaneousTemperature
()
BALL::MolecularDynamics
protected
valid_
BALL::MolecularDynamics
protected
~CanonicalMD
()
BALL::CanonicalMD
virtual
~MolecularDynamics
()
BALL::MolecularDynamics
virtual
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