| abort_by_energy_enabled_ (defined in BALL::EnergyMinimizer) |
BALL::EnergyMinimizer |
[protected] |
| abort_energy_ (defined in BALL::EnergyMinimizer) |
BALL::EnergyMinimizer |
[protected] |
| aborted_ (defined in BALL::EnergyMinimizer) |
BALL::EnergyMinimizer |
[protected] |
|
current_energy_ |
BALL::EnergyMinimizer |
[protected] |
|
current_grad_ |
BALL::EnergyMinimizer |
[protected] |
|
cutlo_ |
BALL::EnergyMinimizer |
[protected] |
|
direction_ |
BALL::EnergyMinimizer |
[protected] |
|
enableEnergyAbortCondition(bool state) |
BALL::EnergyMinimizer |
|
|
energy_difference_bound_ |
BALL::EnergyMinimizer |
[protected] |
|
energy_output_frequency_ |
BALL::EnergyMinimizer |
[protected] |
|
energy_update_counter_ |
BALL::EnergyMinimizer |
[protected] |
|
energyAbortConditionEnabled() const |
BALL::EnergyMinimizer |
|
|
EnergyMinimizer() |
BALL::EnergyMinimizer |
|
|
EnergyMinimizer(ForceField &force_field) |
BALL::EnergyMinimizer |
|
|
EnergyMinimizer(ForceField &force_field, const
Options &options) |
BALL::EnergyMinimizer |
|
|
EnergyMinimizer(const EnergyMinimizer
&energy_minimizer) |
BALL::EnergyMinimizer |
|
|
findStep() |
BALL::SteepestDescentMinimizer |
[virtual] |
|
finishIteration() |
BALL::EnergyMinimizer |
[virtual] |
|
force_field_ |
BALL::EnergyMinimizer |
[protected] |
|
force_update_counter_ |
BALL::EnergyMinimizer |
[protected] |
|
getDirection() |
BALL::EnergyMinimizer |
|
|
getEnergy() const |
BALL::EnergyMinimizer |
|
|
getEnergy() |
BALL::EnergyMinimizer |
|
|
getEnergyDifferenceBound() const |
BALL::EnergyMinimizer |
|
|
getEnergyOutputFrequency() const |
BALL::EnergyMinimizer |
|
| getEnergyToAbort() const (defined in BALL::EnergyMinimizer) |
BALL::EnergyMinimizer |
|
|
getEnergyUpdateCounter() const |
BALL::EnergyMinimizer |
|
|
getForceField() |
BALL::EnergyMinimizer |
|
|
getForceUpdateCounter() const |
BALL::EnergyMinimizer |
|
|
getGradient() |
BALL::EnergyMinimizer |
|
|
getInitialEnergy() const |
BALL::EnergyMinimizer |
|
|
getInitialEnergy() |
BALL::EnergyMinimizer |
|
|
getInitialGradient() |
BALL::EnergyMinimizer |
|
|
getMaxGradient() const |
BALL::EnergyMinimizer |
|
|
getMaximumDisplacement() const |
BALL::EnergyMinimizer |
|
|
getMaxNumberOfIterations() const |
BALL::EnergyMinimizer |
|
|
getMaxSameEnergy() const |
BALL::EnergyMinimizer |
|
|
getNumberOfIterations() const |
BALL::EnergyMinimizer |
|
|
getSnapShotFrequency() const |
BALL::EnergyMinimizer |
|
|
initial_energy_ |
BALL::EnergyMinimizer |
[protected] |
|
initial_grad_ |
BALL::EnergyMinimizer |
[protected] |
|
isConverged() const |
BALL::EnergyMinimizer |
[virtual] |
|
isValid() const |
BALL::EnergyMinimizer |
|
|
line_search_ |
BALL::SteepestDescentMinimizer |
[protected] |
|
max_gradient_ |
BALL::EnergyMinimizer |
[protected] |
|
max_same_energy_ |
BALL::EnergyMinimizer |
[protected] |
|
maximal_number_of_iterations_ |
BALL::EnergyMinimizer |
[protected] |
|
maximum_displacement_ |
BALL::EnergyMinimizer |
[protected] |
|
minimize(Size steps=0, bool resume=false) |
BALL::SteepestDescentMinimizer |
[virtual] |
|
number_of_iterations_ |
BALL::EnergyMinimizer |
[protected] |
|
old_energy_ |
BALL::EnergyMinimizer |
[protected] |
|
old_grad_ |
BALL::EnergyMinimizer |
[protected] |
|
operator=(const SteepestDescentMinimizer
&minimizer) |
BALL::SteepestDescentMinimizer |
|
|
BALL::EnergyMinimizer::operator=(const EnergyMinimizer
&energy_minimizer) |
BALL::EnergyMinimizer |
|
|
operator==(const EnergyMinimizer
&energy_minimizer) |
BALL::EnergyMinimizer |
|
|
options |
BALL::EnergyMinimizer |
|
|
printEnergy() const |
BALL::EnergyMinimizer |
[virtual] |
|
same_energy_counter_ |
BALL::EnergyMinimizer |
[protected] |
|
setEnergyDifferenceBound(float
energy_difference_bound) |
BALL::EnergyMinimizer |
|
|
setEnergyOutputFrequency(Size
energy_output_frequency) |
BALL::EnergyMinimizer |
|
|
setEnergyToAbort(float value) |
BALL::EnergyMinimizer |
|
|
setMaxGradient(float max_gradient) |
BALL::EnergyMinimizer |
|
|
setMaximumDisplacement(float maximum_displacement) |
BALL::EnergyMinimizer |
|
|
setMaxNumberOfIterations(Size
number_of_iterations) |
BALL::EnergyMinimizer |
|
|
setMaxSameEnergy(Size number) |
BALL::EnergyMinimizer |
|
|
setNumberOfIterations(Size number_of_iterations) |
BALL::EnergyMinimizer |
|
|
setSnapShotFrequency(Size snapshot_frequency) |
BALL::EnergyMinimizer |
|
|
setup(ForceField &force_field) |
BALL::EnergyMinimizer |
|
|
setup(ForceField &force_field, SnapShotManager
*ssm) |
BALL::EnergyMinimizer |
|
|
setup(ForceField &force_field, SnapShotManager
*ssm, const Options &options) |
BALL::EnergyMinimizer |
|
|
setup(ForceField &force_field, const Options
&options) |
BALL::EnergyMinimizer |
|
|
snapshot_ |
BALL::EnergyMinimizer |
[protected] |
|
snapshot_frequency_ |
BALL::EnergyMinimizer |
[protected] |
|
specificSetup() |
BALL::SteepestDescentMinimizer |
[virtual] |
|
SteepestDescentMinimizer() |
BALL::SteepestDescentMinimizer |
|
|
SteepestDescentMinimizer(ForceField
&force_field) |
BALL::SteepestDescentMinimizer |
|
|
SteepestDescentMinimizer(ForceField &force_field,
SnapShotManager *ssm) |
BALL::SteepestDescentMinimizer |
|
|
SteepestDescentMinimizer(ForceField &force_field,
const Options &options) |
BALL::SteepestDescentMinimizer |
|
|
SteepestDescentMinimizer(ForceField &force_field,
SnapShotManager *ssm, const Options &options) |
BALL::SteepestDescentMinimizer |
|
|
SteepestDescentMinimizer(const SteepestDescentMinimizer
&minimizer) |
BALL::SteepestDescentMinimizer |
|
|
step_ |
BALL::EnergyMinimizer |
[protected] |
|
storeGradientEnergy() |
BALL::EnergyMinimizer |
|
|
takeSnapShot() const |
BALL::EnergyMinimizer |
[virtual] |
|
updateDirection() |
BALL::SteepestDescentMinimizer |
[virtual] |
|
updateEnergy() |
BALL::EnergyMinimizer |
[virtual] |
|
updateForces() |
BALL::EnergyMinimizer |
[virtual] |
|
valid_ |
BALL::EnergyMinimizer |
[protected] |
|
wasAborted() const |
BALL::EnergyMinimizer |
|
|
~EnergyMinimizer() |
BALL::EnergyMinimizer |
[virtual] |
|
~SteepestDescentMinimizer() |
BALL::SteepestDescentMinimizer |
[virtual] |
