| 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] |
| 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] |
|
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] |
| 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 MolecularDynamics &rhs) |
BALL::MolecularDynamics |
|
|
options |
BALL::MolecularDynamics |
|
| reference_temperature_ (defined in BALL::MolecularDynamics) |
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::MolecularDynamics |
[virtual] |
|
setup(ForceField &force_field, SnapShotManager
*snapshot_man) |
BALL::MolecularDynamics |
[virtual] |
|
setup(ForceField &forcefield, SnapShotManager
*snapshot_man, const Options &myoptions) |
BALL::MolecularDynamics |
[virtual] |
|
simulate(bool restart=false) |
BALL::MolecularDynamics |
|
|
simulateIterations(Size number, bool
restart=false) |
BALL::MolecularDynamics |
[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::MolecularDynamics |
[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] |
|
~MolecularDynamics() |
BALL::MolecularDynamics |
[virtual] |
