BALL::EnergyMinimizer::Default Struct Reference

#include <BALL/MOLMEC/MINIMIZATION/energyMinimizer.h>

List of all members.

Static Public Attributes
static Size	MAXIMAL_NUMBER_OF_ITERATIONS
static Size	ENERGY_OUTPUT_FREQUENCY
static Size	SNAPSHOT_FREQUENCY
static Size	NUMBER_OF_ITERATION
static float	ENERGY_DIFFERENCE_BOUND
static Size	MAX_SAME_ENERGY
static float	MAX_GRADIENT
static float	MAXIMUM_DISPLACEMENT

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Detailed Description

Definition at line 76 of file energyMinimizer.h.

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Member Data Documentation

float BALL::EnergyMinimizer::Default::ENERGY_DIFFERENCE_BOUND [static]

Energy difference bound. The energy difference needed for assuming 'equal energy'

Definition at line 97 of file energyMinimizer.h.

Size BALL::EnergyMinimizer::Default::ENERGY_OUTPUT_FREQUENCY [static]

Energy output frequency

Definition at line 84 of file energyMinimizer.h.

float BALL::EnergyMinimizer::Default::MAX_GRADIENT [static]

Default value for the maximum RMS gradient. This value is used for deciding when to stop the minimisation.

Definition at line 108 of file energyMinimizer.h.

Size BALL::EnergyMinimizer::Default::MAX_SAME_ENERGY [static]

The number of iterations without any change in energy. This is used to detect convergence. If this number is reached, we assume convergence.

Definition at line 103 of file energyMinimizer.h.

Size BALL::EnergyMinimizer::Default::MAXIMAL_NUMBER_OF_ITERATIONS [static]

Max number of iterations

Definition at line 80 of file energyMinimizer.h.

float BALL::EnergyMinimizer::Default::MAXIMUM_DISPLACEMENT [static]

Max shift

Definition at line 112 of file energyMinimizer.h.

Size BALL::EnergyMinimizer::Default::NUMBER_OF_ITERATION [static]

Number of iteration

Definition at line 92 of file energyMinimizer.h.

Size BALL::EnergyMinimizer::Default::SNAPSHOT_FREQUENCY [static]

Snapshot frequency

Definition at line 88 of file energyMinimizer.h.