Uses of Enum Class
ffx.potential.nonbonded.pme.LambdaMode

Packages that use LambdaMode

Package	Description
ffx.potential.nonbonded	The Nonbonded package implements nonbonded molecular mechanics terms such as van der Waals and Particle Mesh Ewald electrostastics.
ffx.potential.nonbonded.pme	The pme package implements polarization and permanent electrostatics using Particle Mesh Ewald (PME).

Uses of LambdaMode in ffx.potential.nonbonded

Methods in ffx.potential.nonbonded with parameters of type LambdaMode

Modifier and Type	Method	Description
void	ScfPredictor.run(LambdaMode lambdaMode)	run.
void	ParticleMeshEwald.LambdaFactors.setFactors(int i, int k, LambdaMode mode)	Overriden by the ESV version which updates with every softcore interaction.
void	ParticleMeshEwald.LambdaFactorsESV.setFactors(int i, int k, LambdaMode mode)

Uses of LambdaMode in ffx.potential.nonbonded.pme

Methods in ffx.potential.nonbonded.pme that return LambdaMode

Modifier and Type	Method	Description
static LambdaMode	LambdaMode.valueOf(String name)	Returns the enum constant of this class with the specified name.
static LambdaMode[]	LambdaMode.values()	Returns an array containing the constants of this enum class, in the order they are declared.

Methods in ffx.potential.nonbonded.pme with parameters of type LambdaMode

Modifier and Type	Method	Description
void	SCFPredictorParameters.aspcPredictor(LambdaMode lambdaMode, double[][][] inducedDipole, double[][][] inducedDipoleCR)	Always-stable predictor-corrector for the mutual induced dipoles.
void	InducedDipoleFieldRegion.init(Atom[] atoms, Crystal crystal, boolean[] use, int[] molecule, double[] ipdamp, double[] thole, double[][][] coordinates, RealSpaceNeighborParameters realSpaceNeighborParameters, double[][][] inducedDipole, double[][][] inducedDipoleCR, boolean reciprocalSpaceTerm, ReciprocalSpace reciprocalSpace, LambdaMode lambdaMode, EwaldParameters ewaldParameters, AtomicDoubleArray3D field, AtomicDoubleArray3D fieldCR, PMETimings pmeTimings)
void	PermanentFieldRegion.init(Atom[] atoms, Crystal crystal, double[][][] coordinates, double[][][] globalMultipole, double[][][] inducedDipole, double[][][] inducedDipoleCR, int[][][] neighborLists, ScaleParameters scaleParameters, boolean[] use, int[] molecule, double[] ipdamp, double[] thole, int[][] ip11, int[][] mask12, int[][] mask13, int[][] mask14, LambdaMode lambdaMode, boolean reciprocalSpaceTerm, ReciprocalSpace reciprocalSpace, EwaldParameters ewaldParameters, PCGSolver pcgSolver, IntegerSchedule permanentSchedule, RealSpaceNeighborParameters realSpaceNeighborParameters, AtomicDoubleArray3D field, AtomicDoubleArray3D fieldCR)
void	RealSpaceEnergyRegion.init(Atom[] atoms, Crystal crystal, ExtendedSystem extendedSystem, boolean esvTerm, double[][][] coordinates, MultipoleType.MultipoleFrameDefinition[] frame, int[][] axisAtom, double[][][] globalMultipole, double[][][] titrationMultipole, double[][][] tautomerMultipole, double[][][] inducedDipole, double[][][] inducedDipoleCR, boolean[] use, int[] molecule, int[][] ip11, int[][] mask12, int[][] mask13, int[][] mask14, int[][] mask15, boolean[] isSoft, double[] ipdamp, double[] thole, RealSpaceNeighborParameters realSpaceNeighborParameters, boolean gradient, boolean lambdaTerm, boolean nnTerm, LambdaMode lambdaMode, Polarization polarization, EwaldParameters ewaldParameters, ScaleParameters scaleParameters, AlchemicalParameters alchemicalParameters, long[] realSpaceEnergyTime, AtomicDoubleArray3D grad, AtomicDoubleArray3D torque, AtomicDoubleArray3D lambdaGrad, AtomicDoubleArray3D lambdaTorque, SharedDouble shareddEdLambda, SharedDouble sharedd2EdLambda2)
void	SCFPredictorParameters.leastSquaresPredictor(LambdaMode lambdaMode, double[][][] inducedDipole, double[][][] inducedDipoleCR)	The least-squares predictor with induced dipole information from 8-10 previous steps reduces the number SCF iterations by ~50%.
void	SCFPredictorParameters.polynomialPredictor(LambdaMode lambdaMode, double[][][] inducedDipole, double[][][] inducedDipoleCR)	Polynomial predictor for the mutual induced dipoles.
void	SCFPredictorParameters.saveMutualInducedDipoles(LambdaMode lambdaMode, double[][][] inducedDipole, double[][][] inducedDipoleCR, double[][] directDipole, double[][] directDipoleCR)	Save the current converged mutual induced dipoles.