BALL::EnergyMinimizer::Option Struct Reference

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

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

Detailed Description

Option names

Definition at line 39 of file energyMinimizer.h.

Member Data Documentation

const char* BALL::EnergyMinimizer::Option::ENERGY_DIFFERENCE_BOUND

static

Energy difference bound

Definition at line 59 of file energyMinimizer.h.

const char* BALL::EnergyMinimizer::Option::ENERGY_OUTPUT_FREQUENCY

static

Energy output frequency

Definition at line 47 of file energyMinimizer.h.

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.

Definition at line 69 of file energyMinimizer.h.

const char* BALL::EnergyMinimizer::Option::MAX_SAME_ENERGY

static

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

Definition at line 64 of file energyMinimizer.h.

const char* BALL::EnergyMinimizer::Option::MAXIMAL_NUMBER_OF_ITERATIONS

static

Max number of iterations

Definition at line 43 of file energyMinimizer.h.

const char* BALL::EnergyMinimizer::Option::MAXIMUM_DISPLACEMENT

static

Max shift of an atom per iteration

Definition at line 73 of file energyMinimizer.h.

const char* BALL::EnergyMinimizer::Option::NUMBER_OF_ITERATION

static

Number of iteration

Definition at line 55 of file energyMinimizer.h.

const char* BALL::EnergyMinimizer::Option::SNAPSHOT_FREQUENCY

static

Trajectory ouput frequency

Definition at line 51 of file energyMinimizer.h.