BALL::ReissCavFreeEnergyProcessor::Option Struct Reference

#include <BALL/SOLVATION/reissCavFreeEnergyProcessor.h>

List of all members.

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

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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.

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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.