BALL::PeriodicBoundary::Default Struct Reference

Default values. More...

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

List of all members.

Static Public Attributes
static const Vector3	PERIODIC_BOX_LOWER
	Default vector for the lower corner of the box.
static const Vector3	PERIODIC_BOX_UPPER
	Default vector for the upper corner of the box.
static const bool	PERIODIC_BOX_ENABLED
	Default bool value for periodic boundary (enabled or not).
static const float	PERIODIC_BOX_DISTANCE
	Default minimum distance between solute molecules and the box in Angstrom.
static const bool	PERIODIC_BOX_ADD_SOLVENT
	Default value of the flag to initiate the addition of solvent to the box.
static const char *	PERIODIC_BOX_SOLVENT_FILE
static const float	PERIODIC_BOX_SOLVENT_SOLUTE_DISTANCE
	Default minimum distance between solvent and solute for added solvent.
static const char *	PERIODIC_WATER_FILE
	Default file for default solvent.

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Detailed Description

Default values.

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Member Data Documentation

const bool BALL::PeriodicBoundary::Default::PERIODIC_BOX_ADD_SOLVENT [static]

Default value of the flag to initiate the addition of solvent to the box.

const float BALL::PeriodicBoundary::Default::PERIODIC_BOX_DISTANCE [static]

Default minimum distance between solute molecules and the box in Angstrom.

const bool BALL::PeriodicBoundary::Default::PERIODIC_BOX_ENABLED [static]

Default bool value for periodic boundary (enabled or not).

const Vector3 BALL::PeriodicBoundary::Default::PERIODIC_BOX_LOWER [static]

Default vector for the lower corner of the box.

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

Default file for adding solvent molecules into the box. This file should contain an equilibrated box of the solvent in the HyperChem format.

const float BALL::PeriodicBoundary::Default::PERIODIC_BOX_SOLVENT_SOLUTE_DISTANCE [static]

Default minimum distance between solvent and solute for added solvent.

const Vector3 BALL::PeriodicBoundary::Default::PERIODIC_BOX_UPPER [static]

Default vector for the upper corner of the box.

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

Default file for default solvent.