BALL::PCMCavFreeEnergyProcessor::Option Struct Reference

#include <BALL/SOLVATION/PCMCavFreeEnergyProcessor.h>

List of all members.

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

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Detailed Description

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

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Member Data Documentation

const char* BALL::PCMCavFreeEnergyProcessor::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;

const char* BALL::PCMCavFreeEnergyProcessor::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;

const char* BALL::PCMCavFreeEnergyProcessor::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

const char* BALL::PCMCavFreeEnergyProcessor::Option::VERBOSITY [static]

The verbosity level. Use integer values with this option.

See also:

Default::VERBOSITY

Parameters:

verbosity

integer