Uses of Interface
ffx.numerics.switching.UnivariateSwitchingFunction
Packages that use UnivariateSwitchingFunction
Package
Description
The Switching package implements univariate switching functions.
The Potential package implements molecular mechanics force fields with shared memory Parallel
Java and via OpenMM.
The Bonded package implements bonded molecular mechanics terms such as bonds, angles, torsions,
etc.
The Potential CLI package defines reusable options for PicoCLI command line scripts.
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Uses of UnivariateSwitchingFunction in ffx.numerics.switching
Classes in ffx.numerics.switching that implement UnivariateSwitchingFunctionModifier and TypeClassDescriptionclass
Implements a bell-shaped switching function by stitching together a pair of MultiplicativeSwitches. f(midpoint - 0.5*width) = 0, f(midpoint) = 1, f(midpoint + 0.5*width) = 0.class
The CompositeSwitch uses a primary switch in the middle, and then two secondary switches at the ends of the path to smoothly switch to the primary switch.class
The ConstantSwitch returns a constant value for all input values x.class
A LinearDerivativeSwitch interpolates between 0 and 1 vi f(x) = 2*x - x^2.class
The 6 coefficients of the multiplicative polynomial switch are unique given the distances "a" and "b".class
A PowerSwitch interpolates between 0 and 1 vi f(x) = (ax)^beta, where x must be between 0 and 1/a.class
A SquaredTrigSwitch implements a 0-1 switch of form f(x) = sin^2(ax) or of form f(x) = cos^2(ax).Methods in ffx.numerics.switching that return UnivariateSwitchingFunctionModifier and TypeMethodDescriptionstatic UnivariateSwitchingFunction
Parse an array of Strings describing a univariate switching function.static UnivariateSwitchingFunction
Parse an array of Strings terminating in the description of a univariate switching function.Constructors in ffx.numerics.switching with parameters of type UnivariateSwitchingFunctionModifierConstructorDescriptionBuilds a switch that uses MultiplicativeSwitches at the ends (0-0.1, 0.9-1.0) to smoothly interpolate a provided switch between 0 and 1 with smooth 2'nd and 3'rd derivatives.CompositeSwitch
(UnivariateSwitchingFunction primary, UnivariateSwitchingFunction start, UnivariateSwitchingFunction end, double lbPrimary, double ubPrimary) Builds a composite switch in .CompositeSwitch
(UnivariateSwitchingFunction primary, UnivariateSwitchingFunction start, UnivariateSwitchingFunction end, double lbPrimary, double ubPrimary, double lb, double ub) Builds a composite switch in . -
Uses of UnivariateSwitchingFunction in ffx.potential
Methods in ffx.potential that return UnivariateSwitchingFunctionModifier and TypeMethodDescriptionDualTopologyEnergy.getSwitch()
Returns the switching function used by this DualTopologyEnergy; presently, switching functions are immutable, and cannot be changed once a DualTopologyEnergy is constructed.Constructors in ffx.potential with parameters of type UnivariateSwitchingFunctionModifierConstructorDescriptionDualTopologyEnergy
(MolecularAssembly topology1, MolecularAssembly topology2, UnivariateSwitchingFunction switchFunction) Constructor for DualTopologyEnergy. -
Uses of UnivariateSwitchingFunction in ffx.potential.bonded
Constructors in ffx.potential.bonded with parameters of type UnivariateSwitchingFunctionModifierConstructorDescriptionRestrainDistance
(Atom a1, Atom a2, Crystal crystal, boolean lambdaTerm, double lamStart, double lamEnd, UnivariateSwitchingFunction sf) Creates a distance restraint between two Atoms. -
Uses of UnivariateSwitchingFunction in ffx.potential.cli
Methods in ffx.potential.cli that return UnivariateSwitchingFunctionModifier and TypeMethodDescriptionTopologyOptions.getSwitchingFunction()
Return the switching function between topology energies.Methods in ffx.potential.cli with parameters of type UnivariateSwitchingFunctionModifier and TypeMethodDescriptionTopologyOptions.getTopology
(MolecularAssembly[] topologies, UnivariateSwitchingFunction sf, List<Integer> uniqueA, List<Integer> uniqueB, int numParallel, StringBuilder sb) Configure a Dual-, Quad- or Oct- Topology.