BALL  1.4.79
Static Public Attributes | List of all members
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

§ ENERGY_DIFFERENCE_BOUND

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

Energy difference bound

Definition at line 59 of file energyMinimizer.h.

§ ENERGY_OUTPUT_FREQUENCY

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

Energy output frequency

Definition at line 47 of file energyMinimizer.h.

§ MAX_GRADIENT

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.

§ MAX_SAME_ENERGY

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.

§ MAXIMAL_NUMBER_OF_ITERATIONS

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

Max number of iterations

Definition at line 43 of file energyMinimizer.h.

§ MAXIMUM_DISPLACEMENT

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

Max shift of an atom per iteration

Definition at line 73 of file energyMinimizer.h.

§ NUMBER_OF_ITERATION

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

Number of iteration

Definition at line 55 of file energyMinimizer.h.

§ SNAPSHOT_FREQUENCY

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

Trajectory ouput frequency

Definition at line 51 of file energyMinimizer.h.