BALL::EnergyMinimizer::Option Struct Reference

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

List of all members.

Static Public Attributes
static const char *	MAXIMAL_NUMBER_OF_ITERATIONS
static const char *	ENERGY_OUTPUT_FREQUENCY
static const char *	SNAPSHOT_FREQUENCY
static const char *	NUMBER_OF_ITERATION
static const char *	ENERGY_DIFFERENCE_BOUND
static const char *	MAX_SAME_ENERGY
static const char *	MAX_GRADIENT
static const char *	MAXIMUM_DISPLACEMENT

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Detailed Description

Option names

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Member Data Documentation

const char* BALL::EnergyMinimizer::Option::ENERGY_DIFFERENCE_BOUND [static]

Energy difference bound

const char* BALL::EnergyMinimizer::Option::ENERGY_OUTPUT_FREQUENCY [static]

Energy output frequency

const char* BALL::EnergyMinimizer::Option::MAX_GRADIENT [static]

The maximum RMS gradient allowed for convergence. If the current rms gradient is below this one, we are converged.

const char* BALL::EnergyMinimizer::Option::MAX_SAME_ENERGY [static]

The number of iterations without any change in energy. This is used to detect convergence.

const char* BALL::EnergyMinimizer::Option::MAXIMAL_NUMBER_OF_ITERATIONS [static]

Max number of iterations

const char* BALL::EnergyMinimizer::Option::MAXIMUM_DISPLACEMENT [static]

Max shift of an atom per iteration

const char* BALL::EnergyMinimizer::Option::NUMBER_OF_ITERATION [static]

Number of iteration

const char* BALL::EnergyMinimizer::Option::SNAPSHOT_FREQUENCY [static]

Trajectory ouput frequency