CanonicalMD Member List

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

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