BALL::PeriodicBoundary::Option Struct Reference

#include <BALL/MOLMEC/COMMON/periodicBoundary.h>

List of all members.

Static Public Attributes
static const char *	PERIODIC_BOX_LOWER
	Vector containing the lower corner of the box.
static const char *	PERIODIC_BOX_UPPER
	Vector containing the upper corner of the box.
static const char *	PERIODIC_BOX_ENABLED
	Bool that indicates whether periodic boundary is enabled or not.
static const char *	PERIODIC_BOX_DISTANCE
	Minimum distance between solute molecules and the box in Angstrom.
static const char *	PERIODIC_BOX_ADD_SOLVENT
	Flag to initiate the addition of solvent to the box.
static const char *	PERIODIC_BOX_SOLVENT_FILE
static const char *	PERIODIC_BOX_SOLVENT_SOLUTE_DISTANCE
static const char *	PERIODIC_WATER_FILE

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Member Data Documentation

const char* BALL::PeriodicBoundary::Option::PERIODIC_BOX_ADD_SOLVENT [static]

Flag to initiate the addition of solvent to the box.

const char* BALL::PeriodicBoundary::Option::PERIODIC_BOX_DISTANCE [static]

Minimum distance between solute molecules and the box in Angstrom.

const char* BALL::PeriodicBoundary::Option::PERIODIC_BOX_ENABLED [static]

Bool that indicates whether periodic boundary is enabled or not.

const char* BALL::PeriodicBoundary::Option::PERIODIC_BOX_LOWER [static]

Vector containing the lower corner of the box.

const char* BALL::PeriodicBoundary::Option::PERIODIC_BOX_SOLVENT_FILE [static]

Name of the file containing the solvent. This file should contain an equilibrated box of the solvent in the HyperChem format.

const char* BALL::PeriodicBoundary::Option::PERIODIC_BOX_SOLVENT_SOLUTE_DISTANCE [static]

Minimum distance between solvent and solute for added solvent.

const char* BALL::PeriodicBoundary::Option::PERIODIC_BOX_UPPER [static]

Vector containing the upper corner of the box.

const char* BALL::PeriodicBoundary::Option::PERIODIC_WATER_FILE [static]

Filename for the default solvent.