BALL  1.4.2
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Properties Friends Macros Groups Pages
Static Public Attributes | List of all members
BALL::EnergyMinimizer::Default Struct Reference

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

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
 

Detailed Description

Definition at line 76 of file energyMinimizer.h.

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.