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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