BALL
1.5.0
BALL
MicroCanonicalMD
BALL::MicroCanonicalMD Member List
This is the complete list of members for
BALL::MicroCanonicalMD
, including all inherited members.
abort_by_energy_enabled_
BALL::MolecularDynamics
protected
abort_energy_
BALL::MolecularDynamics
protected
atom_vector_
BALL::MolecularDynamics
protected
calculateFactors
()
BALL::MicroCanonicalMD
protected
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
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::MicroCanonicalMD
protected
maximal_number_of_iterations_
BALL::MolecularDynamics
protected
MicroCanonicalMD
()
BALL::MicroCanonicalMD
MicroCanonicalMD
(ForceField &myforcefield)
BALL::MicroCanonicalMD
MicroCanonicalMD
(ForceField &myforcefield, SnapShotManager *ssm)
BALL::MicroCanonicalMD
MicroCanonicalMD
(ForceField &myforcefield, SnapShotManager *ssm, const Options &myoptions)
BALL::MicroCanonicalMD
MicroCanonicalMD
(const MicroCanonicalMD &rhs)
BALL::MicroCanonicalMD
MolecularDynamics
()
BALL::MolecularDynamics
MolecularDynamics
(ForceField &force_field)
BALL::MolecularDynamics
MolecularDynamics
(const MolecularDynamics &rhs)
BALL::MolecularDynamics
number_of_iteration_
BALL::MolecularDynamics
protected
operator=
(const MicroCanonicalMD &rhs)
BALL::MicroCanonicalMD
BALL::MolecularDynamics::operator=
(const MolecularDynamics &rhs)
BALL::MolecularDynamics
options
BALL::MolecularDynamics
reference_temperature_
BALL::MolecularDynamics
protected
set
(const MolecularDynamics &rhs)
BALL::MolecularDynamics
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 step)
BALL::MicroCanonicalMD
virtual
setup
(ForceField &myforcefield, SnapShotManager *ssm)
BALL::MicroCanonicalMD
virtual
setup
(ForceField &myforcefield, SnapShotManager *ssm, const Options &myoptions)
BALL::MicroCanonicalMD
virtual
simulate
(bool restart=false)
BALL::MolecularDynamics
simulateIterations
(Size number, bool restart=false)
BALL::MicroCanonicalMD
virtual
simulateTime
(double simulation_time, bool restart=false)
BALL::MolecularDynamics
snapshot_frequency_
BALL::MolecularDynamics
protected
snapshot_manager_ptr_
BALL::MolecularDynamics
protected
specificSetup
()
BALL::MicroCanonicalMD
virtual
system_ptr_
BALL::MolecularDynamics
protected
time_step_
BALL::MolecularDynamics
protected
total_energy_
BALL::MolecularDynamics
protected
updateInstantaneousTemperature
()
BALL::MolecularDynamics
protected
valid_
BALL::MolecularDynamics
protected
~MicroCanonicalMD
()
BALL::MicroCanonicalMD
virtual
~MolecularDynamics
()
BALL::MolecularDynamics
virtual
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