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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Member Data Documentation

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

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

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

Energy output frequency

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.

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.

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

Max number of iterations

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

Max shift

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

Number of iteration

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

Snapshot frequency