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.

Definition at line 90 of file periodicBoundary.h.

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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.

Definition at line 105 of file periodicBoundary.h.

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

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

Definition at line 102 of file periodicBoundary.h.

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

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

Definition at line 99 of file periodicBoundary.h.

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

Default vector for the lower corner of the box.

Definition at line 93 of file periodicBoundary.h.

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.

Definition at line 111 of file periodicBoundary.h.

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

Default minimum distance between solvent and solute for added solvent.

Definition at line 114 of file periodicBoundary.h.

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

Default vector for the upper corner of the box.

Definition at line 96 of file periodicBoundary.h.

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

Default file for default solvent.

Definition at line 117 of file periodicBoundary.h.