Uses of Class
ffx.potential.parameters.MultipoleType
Package
Description
The Bonded package implements bonded molecular mechanics terms such as bonds, angles, torsions,
etc.
The Nonbonded package implements nonbonded molecular mechanics terms such as van der Waals and
Particle Mesh Ewald electrostastics.
The Parameters package stores force field atom types, bond types, etc, and keywords that define
the potential.
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Uses of MultipoleType in ffx.potential.bonded
Modifier and TypeMethodDescriptionvoid
Atom.setMultipoleType
(MultipoleType multipoleType) Setter for the fieldmultipoleType
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Uses of MultipoleType in ffx.potential.nonbonded
Modifier and TypeMethodDescriptionParticleMeshEwald.getMultipoleType
(int i) Get the MultipoleType for Atom i. -
Uses of MultipoleType in ffx.potential.parameters
Modifier and TypeMethodDescriptionstatic MultipoleType
MultipoleType.averageTypes
(MultipoleType multipoleType1, MultipoleType multipoleType2, int[] multipoleFrameTypes) Average two MultipoleType instances.ForceField.getMultipoleType
(String key) getMultipoleTypeForceField.getMultipoleTypeBeginsWith
(String key) Find the MultipoleType whose key begins with the supplied String.static MultipoleType
MultipoleType.multipoleTypeFactory
(ForceField.ELEC_FORM elecForm, Atom atom, ForceField forceField) multipoleTypeFactory.static MultipoleType
Parse a single line multipole.static MultipoleType
MultipoleType.parse
(String input, String[] tokens, BufferedReader br) Parse a single line multipole.static MultipoleType
MultipoleType.parseChargeType
(String input, String[] tokens) Map charge parameters to a Multipole instance.static MultipoleType
MultipoleType.weightMultipoleTypes
(MultipoleType[] types, double[] weights, int[] frameAtomTypes) weightMultipoleTypes.Modifier and TypeMethodDescriptionForceField.getMultipoleTypes
(String key) Find each MultipoleType whose key begins with the supplied String.Modifier and TypeMethodDescriptionstatic MultipoleType
MultipoleType.averageTypes
(MultipoleType multipoleType1, MultipoleType multipoleType2, int[] multipoleFrameTypes) Average two MultipoleType instances.static double[]
MultipoleType.scale
(MultipoleType type, double[] cdtScales) scale.static MultipoleType
MultipoleType.weightMultipoleTypes
(MultipoleType[] types, double[] weights, int[] frameAtomTypes) weightMultipoleTypes.ModifierConstructorDescriptionMultipoleType
(MultipoleType multipoleType, double[] multipole) Construct a MultipoleType from a reference type and updated coefficients.