abort_by_energy_enabled_ | BALL::EnergyMinimizer | protected |
abort_energy_ | BALL::EnergyMinimizer | protected |
aborted_ | BALL::EnergyMinimizer | protected |
BALANCING_VALUE enum value | BALL::ShiftedLVMMMinimizer | |
corr_par_ | BALL::ShiftedLVMMMinimizer | protected |
CorrectionParameter enum name | BALL::ShiftedLVMMMinimizer | |
curr_number_of_cols_ | BALL::ShiftedLVMMMinimizer | 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::ShiftedLVMMMinimizer | virtual |
finishIteration() | BALL::EnergyMinimizer | virtual |
first_iter_ | BALL::ShiftedLVMMMinimizer | protected |
force_field_ | BALL::EnergyMinimizer | protected |
force_update_counter_ | BALL::EnergyMinimizer | protected |
GEOMETRIC_MEAN enum value | BALL::ShiftedLVMMMinimizer | |
getCorrectionParameter() const | BALL::ShiftedLVMMMinimizer | |
getDirection() | BALL::EnergyMinimizer | |
getEnergy() const | BALL::EnergyMinimizer | |
getEnergy() | BALL::EnergyMinimizer | |
getEnergyDifferenceBound() const | BALL::EnergyMinimizer | |
getEnergyOutputFrequency() const | BALL::EnergyMinimizer | |
getEnergyToAbort() const | 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 | |
getMaxNumOfColumns() const | BALL::ShiftedLVMMMinimizer | |
getMaxSameEnergy() const | BALL::EnergyMinimizer | |
getNumberOfIterations() const | BALL::EnergyMinimizer | |
getSnapShotFrequency() const | BALL::EnergyMinimizer | |
getUpdateMethod() const | BALL::ShiftedLVMMMinimizer | |
grad_diff_ | BALL::ShiftedLVMMMinimizer | protected |
hess_factor_ | BALL::ShiftedLVMMMinimizer | protected |
initial_atoms_ | BALL::ShiftedLVMMMinimizer | protected |
initial_energy_ | BALL::EnergyMinimizer | protected |
initial_grad_ | BALL::EnergyMinimizer | protected |
isConverged() const | BALL::EnergyMinimizer | virtual |
isValid() const | BALL::EnergyMinimizer | |
line_search_ | BALL::ShiftedLVMMMinimizer | protected |
max_gradient_ | BALL::EnergyMinimizer | protected |
max_number_of_cols_ | BALL::ShiftedLVMMMinimizer | protected |
max_same_energy_ | BALL::EnergyMinimizer | protected |
maximal_number_of_iterations_ | BALL::EnergyMinimizer | protected |
maximum_displacement_ | BALL::EnergyMinimizer | protected |
minimize(Size iterations=0, bool resume=false) | BALL::ShiftedLVMMMinimizer | virtual |
number_of_atoms_ | BALL::ShiftedLVMMMinimizer | protected |
number_of_iterations_ | BALL::EnergyMinimizer | protected |
old_energy_ | BALL::EnergyMinimizer | protected |
old_grad_ | BALL::EnergyMinimizer | protected |
operator=(const ShiftedLVMMMinimizer &rhs) | BALL::ShiftedLVMMMinimizer | |
BALL::EnergyMinimizer::operator=(const EnergyMinimizer &energy_minimizer) | BALL::EnergyMinimizer | |
operator==(const EnergyMinimizer &energy_minimizer) | BALL::EnergyMinimizer | |
options | BALL::EnergyMinimizer | |
prev_shift_val_ | BALL::ShiftedLVMMMinimizer | protected |
printEnergy() const | BALL::EnergyMinimizer | virtual |
RANK_1 enum value | BALL::ShiftedLVMMMinimizer | |
RANK_2 enum value | BALL::ShiftedLVMMMinimizer | |
RATIO_OF_SHIFT_PARAMS enum value | BALL::ShiftedLVMMMinimizer | |
same_energy_counter_ | BALL::EnergyMinimizer | protected |
setCorrectionParameter(CorrectionParameter corr) | BALL::ShiftedLVMMMinimizer | |
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 | |
setMaxNumOfColumns(Size num) | BALL::ShiftedLVMMMinimizer | |
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 | |
setUpdateMethod(UpdateMethod updt) | BALL::ShiftedLVMMMinimizer | |
shift_s_ | BALL::ShiftedLVMMMinimizer | protected |
shifted_direction_ | BALL::ShiftedLVMMMinimizer | protected |
ShiftedLVMMMinimizer() | BALL::ShiftedLVMMMinimizer | |
ShiftedLVMMMinimizer(ForceField &force_field) | BALL::ShiftedLVMMMinimizer | |
ShiftedLVMMMinimizer(ForceField &force_field, SnapShotManager *ssm) | BALL::ShiftedLVMMMinimizer | |
ShiftedLVMMMinimizer(ForceField &force_field, SnapShotManager *ssm, const Options &options) | BALL::ShiftedLVMMMinimizer | |
ShiftedLVMMMinimizer(ForceField &force_field, const Options &options) | BALL::ShiftedLVMMMinimizer | |
ShiftedLVMMMinimizer(const ShiftedLVMMMinimizer &rhs) | BALL::ShiftedLVMMMinimizer | |
snapshot_ | BALL::EnergyMinimizer | protected |
snapshot_frequency_ | BALL::EnergyMinimizer | protected |
specificSetup() | BALL::ShiftedLVMMMinimizer | virtual |
SQUARE_ROOT enum value | BALL::ShiftedLVMMMinimizer | |
step_ | BALL::EnergyMinimizer | protected |
storeGradientEnergy() | BALL::EnergyMinimizer | |
takeSnapShot() const | BALL::EnergyMinimizer | virtual |
UNIT_VALUE enum value | BALL::ShiftedLVMMMinimizer | |
updateDirection() | BALL::ShiftedLVMMMinimizer | virtual |
updateEnergy() | BALL::EnergyMinimizer | virtual |
updateForces() | BALL::EnergyMinimizer | virtual |
UpdateMethod enum name | BALL::ShiftedLVMMMinimizer | |
updt_method_ | BALL::ShiftedLVMMMinimizer | protected |
updt_u_ | BALL::ShiftedLVMMMinimizer | protected |
updt_v_ | BALL::ShiftedLVMMMinimizer | protected |
valid_ | BALL::EnergyMinimizer | protected |
wasAborted() const | BALL::EnergyMinimizer | |
~EnergyMinimizer() | BALL::EnergyMinimizer | virtual |
~ShiftedLVMMMinimizer() | BALL::ShiftedLVMMMinimizer | virtual |