PCMCavFreeEnergyProcessor::Option Struct Reference

Symbolic names for option keys. More...

#include <PCMCavFreeEnergyProcessor.h>

List of all members.

Static Public Attributes
const char *	VERBOSITY
	The verbosity level.
const char *	SOLVENT_NUMBER_DENSITY
	The number density of the solvent.
const char *	ABSOLUTE_TEMPERATURE
	The temperature.
const char *	PROBE_RADIUS
	The 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* 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* 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* 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* PCMCavFreeEnergyProcessor::Option::VERBOSITY [static]

The verbosity level. Use integer values with this option. See also: Default::VERBOSITY Parameters: verbosity  integer