BALL::ReissCavFreeEnergyProcessor::Option Struct Reference

#include <BALL/SOLVATION/reissCavFreeEnergyProcessor.h>

Static Public Attributes
static const char *	VERBOSITY
static const char *	SOLVENT_NUMBER_DENSITY
static const char *	PRESSURE
static const char *	ABSOLUTE_TEMPERATURE
static const char *	PROBE_RADIUS

Detailed Description

Symbolic names for option keys. This struct contains a symbolic name for each recognized key in ReissCavFreeEnergyProcessor::options.

Definition at line 43 of file reissCavFreeEnergyProcessor.h.

Member Data Documentation

const char* BALL::ReissCavFreeEnergyProcessor::Option::ABSOLUTE_TEMPERATURE

static

The temperature. This option defines the absolute temperature at which the solvation takes place. Use float values of unit K with this option.

See Also

Default::ABSOLUTE_TEMPERATURE

Parameters

absolute_temperature

float;

Definition at line 75 of file reissCavFreeEnergyProcessor.h.

const char* BALL::ReissCavFreeEnergyProcessor::Option::PRESSURE

static

The pressure. With this option it is possible to define the pressure under which the solvation takes place. Use float values of unit Pa with this option.

See Also

Default::PRESSURE

Parameters

pressure

float

Definition at line 67 of file reissCavFreeEnergyProcessor.h.

const char* BALL::ReissCavFreeEnergyProcessor::Option::PROBE_RADIUS

static

The probe radius. This option defines the hard sphere solvent radius needed for the calculation of the cavitation free energy according to the scaled particle theory. Use float values of unit $ A $ with this option.

See Also

Default::PROBE_RADIUS

Parameters

probe_radius

float;

Definition at line 84 of file reissCavFreeEnergyProcessor.h.

const char* BALL::ReissCavFreeEnergyProcessor::Option::SOLVENT_NUMBER_DENSITY

static

The number density of the solvent. This option defines the number density of the surrounding solvent. Use float values of unit $ A^{-3} $ with this option.

See Also

Default::SOLVENT_NUMBER_DENSITY

Parameters

solvent_number_density

float

Definition at line 58 of file reissCavFreeEnergyProcessor.h.

const char* BALL::ReissCavFreeEnergyProcessor::Option::VERBOSITY

static

The verbosity level. Use integer values with this option.

See Also

Default::VERBOSITY

Parameters

verbosity

integer

Definition at line 50 of file reissCavFreeEnergyProcessor.h.