DumpBenchParams.h File Reference

Go to the source code of this file.

Functions
	SIMPARAM (Vector, cellBasisVector1, Vector(0, 0, 0))
	SIMPARAM (Vector, cellBasisVector2, Vector(0, 0, 0))
	SIMPARAM (Vector, cellBasisVector3, Vector(0, 0, 0))
	SIMPARAM (Vector, cellOrigin, Vector(0, 0, 0))
	SIMPARAM (int, nonbondedFrequency, 0)
	SIMPARAM (int, fullElectFrequency, 0)
	SIMPARAM (BigReal, dielectric, 0)
	SIMPARAM (ExclusionSettings, exclude, 0)
	SIMPARAM (BigReal, scale14, 0)
	SIMPARAM (BigReal, nonbondedScaling, 0)
	SIMPARAM (BigReal, cutoff, 0)
	SIMPARAM (Bool, switchingActive, 0)
	SIMPARAM (BigReal, switchingDist, 0)
	SIMPARAM (BigReal, pairlistDist, 0)
	SIMPARAM (Bool, alchOn, 0)
	SIMPARAM (BigReal, alchLambda, 0)
	SIMPARAM (BigReal, alchLambda2, 0)
	SIMPARAM (int, alchOutFreq, 0)
	SIMPARAM (int, alchEquilSteps, 0)
	SIMPARAM (BigReal, alchVdwShiftCoeff, 0)
	SIMPARAM (Bool, pressureProfileOn, 0)
	SIMPARAM (int, pressureProfileSlabs, 0)
	SIMPARAM (int, pressureProfileFreq, 0)
	SIMPARAM (Bool, lesOn, 0)
	SIMPARAM (int, lesFactor, 0)
	SIMPARAM (Bool, pairInteractionOn, 0)
	SIMPARAM (int, pairInteractionGroup1, 0)
	SIMPARAM (int, pairInteractionGroup2, 0)
	SIMPARAM (Bool, pairInteractionSelf, 0)
	SIMPARAM (Bool, fixedAtomsOn, 0)
	SIMPARAM (Bool, fixedAtomsForces, 0)
	SIMPARAM (Bool, FMAOn, 0)
	SIMPARAM (Bool, fullDirectOn, 0)
	SIMPARAM (Bool, PMEOn, 0)
	SIMPARAM (BigReal, PMETolerance, 0)
	SIMPARAM (BigReal, PMEEwaldCoefficient, 0)
	SIMPARAM (int, longSplitting, 0)
	SIMPARAM (BigReal, hgroupCutoff, 0)
	SIMPARAM (int, mollyOn, 0)
	SIMPARAM (Bool, commOnly, 0)

Function Documentation

SIMPARAM() [1/40]

SIMPARAM	(	Vector	,
		cellBasisVector1	,
		Vector(0, 0, 0)
	)

Copyright (c) 1995, 1996, 1997, 1998, 1999, 2000 by The Board of Trustees of the University of Illinois. All rights reserved.

SIMPARAM() [2/40]

SIMPARAM	(	Vector	,
		cellBasisVector2	,
		Vector(0, 0, 0)
	)

SIMPARAM() [3/40]

SIMPARAM	(	Vector	,
		cellBasisVector3	,
		Vector(0, 0, 0)
	)

SIMPARAM() [4/40]

SIMPARAM	(	Vector	,
		cellOrigin	,
		Vector(0, 0, 0)
	)

SIMPARAM() [5/40]

SIMPARAM	(	int	,
		nonbondedFrequency	,
		0
	)

SIMPARAM() [6/40]

SIMPARAM	(	int	,
		fullElectFrequency	,
		0
	)

SIMPARAM() [7/40]

SIMPARAM	(	BigReal	,
		dielectric	,
		0
	)

SIMPARAM() [8/40]

SIMPARAM	(	ExclusionSettings	,
		exclude	,
		0
	)

SIMPARAM() [9/40]

SIMPARAM	(	BigReal	,
		scale14	,
		0
	)

SIMPARAM() [10/40]

SIMPARAM	(	BigReal	,
		nonbondedScaling	,
		0
	)

SIMPARAM() [11/40]

SIMPARAM	(	BigReal	,
		cutoff	,
		0
	)

SIMPARAM() [12/40]

SIMPARAM	(	Bool	,
		switchingActive	,
		0
	)

SIMPARAM() [13/40]

SIMPARAM	(	BigReal	,
		switchingDist	,
		0
	)

SIMPARAM() [14/40]

SIMPARAM	(	BigReal	,
		pairlistDist	,
		0
	)

SIMPARAM() [15/40]

SIMPARAM	(	Bool	,
		alchOn	,
		0
	)

SIMPARAM() [16/40]

SIMPARAM	(	BigReal	,
		alchLambda	,
		0
	)

SIMPARAM() [17/40]

SIMPARAM	(	BigReal	,
		alchLambda2	,
		0
	)

SIMPARAM() [18/40]

SIMPARAM	(	int	,
		alchOutFreq	,
		0
	)

SIMPARAM() [19/40]

SIMPARAM	(	int	,
		alchEquilSteps	,
		0
	)

SIMPARAM() [20/40]

SIMPARAM	(	BigReal	,
		alchVdwShiftCoeff	,
		0
	)

SIMPARAM() [21/40]

SIMPARAM	(	Bool	,
		pressureProfileOn	,
		0
	)

SIMPARAM() [22/40]

SIMPARAM	(	int	,
		pressureProfileSlabs	,
		0
	)

SIMPARAM() [23/40]

SIMPARAM	(	int	,
		pressureProfileFreq	,
		0
	)

SIMPARAM() [24/40]

SIMPARAM	(	Bool	,
		lesOn	,
		0
	)

SIMPARAM() [25/40]

SIMPARAM	(	int	,
		lesFactor	,
		0
	)

SIMPARAM() [26/40]

SIMPARAM	(	Bool	,
		pairInteractionOn	,
		0
	)

SIMPARAM() [27/40]

SIMPARAM	(	int	,
		pairInteractionGroup1	,
		0
	)

SIMPARAM() [28/40]

SIMPARAM	(	int	,
		pairInteractionGroup2	,
		0
	)

SIMPARAM() [29/40]

SIMPARAM	(	Bool	,
		pairInteractionSelf	,
		0
	)

SIMPARAM() [30/40]

SIMPARAM	(	Bool	,
		fixedAtomsOn	,
		0
	)

SIMPARAM() [31/40]

SIMPARAM	(	Bool	,
		fixedAtomsForces	,
		0
	)

SIMPARAM() [32/40]

SIMPARAM	(	Bool	,
		FMAOn	,
		0
	)

SIMPARAM() [33/40]

SIMPARAM	(	Bool	,
		fullDirectOn	,
		0
	)

SIMPARAM() [34/40]

SIMPARAM	(	Bool	,
		PMEOn	,
		0
	)

SIMPARAM() [35/40]

SIMPARAM	(	BigReal	,
		PMETolerance	,
		0
	)

SIMPARAM() [36/40]

SIMPARAM	(	BigReal	,
		PMEEwaldCoefficient	,
		0
	)

SIMPARAM() [37/40]

SIMPARAM	(	int	,
		longSplitting	,
		0
	)

SIMPARAM() [38/40]

SIMPARAM	(	BigReal	,
		hgroupCutoff	,
		0
	)

SIMPARAM() [39/40]

SIMPARAM	(	int	,
		mollyOn	,
		0
	)

SIMPARAM() [40/40]

SIMPARAM	(	Bool	,
		commOnly	,
		0
	)