Uses of Class
ffx.potential.parameters.AtomType
Package
Description
The Bonded package implements bonded molecular mechanics terms such as bonds, angles, torsions,
etc.
The Parameters package stores force field atom types, bond types, etc, and keywords that define
the potential.
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Uses of AtomType in ffx.potential.bonded
Modifier and TypeMethodDescriptionstatic AtomType
BondedUtils.findAtomType
(int key, ForceField forceField) findAtomType.Atom.getAtomType()
Getter for the fieldatomType
.Modifier and TypeMethodDescriptionstatic Atom
BondedUtils.buildHydrogenAtom
(MSGroup residue, String atomName, Atom ia, double bond, Atom ib, double angle1, Atom ic, double angle2, int chiral, AtomType atomType, ForceField forceField, List<Bond> bondList) Build a hydrogen atom.void
Atom.setAtomType
(AtomType atomType) Setter for the fieldatomType
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Uses of AtomType in ffx.potential.parameters
Modifier and TypeMethodDescriptionForceField.getAtomType
(String key) getAtomTypeForceField.getAtomType
(String moleculeName, String atomName) getAtomTypestatic AtomType
Construct an AtomType from an input string.Modifier and TypeMethodDescriptionForceField.getAtomTypes
(String moleculeName) Getter for the fieldatomTypes
.ForceField.getSimilarAtomTypes
(AtomType atomType) Getter for the fieldatomTypes
.Modifier and TypeMethodDescriptionForceField.getAngleType
(AtomType a1, AtomType a2, AtomType a3) getAngleTypeForceField.getBondType
(AtomType a1, AtomType a2) getBondTypeForceField.getOutOfPlaneBendType
(AtomType a4, AtomType a0, AtomType a1, AtomType a2) getOutOfPlaneBendTypeForceField.getPiOrbitalTorsionType
(AtomType a1, AtomType a2) getPiOrbitalTorsionTypeForceField.getSimilarAtomTypes
(AtomType atomType) Getter for the fieldatomTypes
.ForceField.getStretchBendType
(AtomType a1, AtomType a2, AtomType a3) getStretchBendTypeForceField.getTorsionType
(AtomType a0, AtomType a1, AtomType a2, AtomType a3) getTorsionTypeModifier and TypeMethodDescriptionAngleTorsionType.patchClasses
(HashMap<AtomType, AtomType> typeMap) Remap new atom classes to known internal ones.AngleTorsionType.patchClasses
(HashMap<AtomType, AtomType> typeMap) Remap new atom classes to known internal ones.AngleType.patchClasses
(HashMap<AtomType, AtomType> typeMap) Remap new atom classes to known internal ones.AngleType.patchClasses
(HashMap<AtomType, AtomType> typeMap) Remap new atom classes to known internal ones.BondType.patchClasses
(HashMap<AtomType, AtomType> typeMap) Remap new atom classes to known internal ones.BondType.patchClasses
(HashMap<AtomType, AtomType> typeMap) Remap new atom classes to known internal ones.void
ImproperTorsionType.patchClasses
(HashMap<AtomType, AtomType> typeMap) Remap new atom classes to known internal ones.void
ImproperTorsionType.patchClasses
(HashMap<AtomType, AtomType> typeMap) Remap new atom classes to known internal ones.OutOfPlaneBendType.patchClasses
(HashMap<AtomType, AtomType> typeMap) Remap new atom classes to known internal ones.OutOfPlaneBendType.patchClasses
(HashMap<AtomType, AtomType> typeMap) Remap new atom classes to known internal ones.PiOrbitalTorsionType.patchClasses
(HashMap<AtomType, AtomType> typeMap) Remap new atom classes to known internal ones.PiOrbitalTorsionType.patchClasses
(HashMap<AtomType, AtomType> typeMap) Remap new atom classes to known internal ones.StretchBendType.patchClasses
(HashMap<AtomType, AtomType> typeMap) Remap new atom classes to known internal ones.StretchBendType.patchClasses
(HashMap<AtomType, AtomType> typeMap) Remap new atom classes to known internal ones.StretchTorsionType.patchClasses
(HashMap<AtomType, AtomType> typeMap) Remap new atom classes to known internal ones.StretchTorsionType.patchClasses
(HashMap<AtomType, AtomType> typeMap) Remap new atom classes to known internal ones.void
TorsionTorsionType.patchClasses
(HashMap<AtomType, AtomType> typeMap) Remap new atom classes to known internal ones.void
TorsionTorsionType.patchClasses
(HashMap<AtomType, AtomType> typeMap) Remap new atom classes to known internal ones.TorsionType.patchClasses
(HashMap<AtomType, AtomType> typeMap) Remap new atom classes to known internal ones.TorsionType.patchClasses
(HashMap<AtomType, AtomType> typeMap) Remap new atom classes to known internal ones.void
UreyBradleyType.patchClasses
(HashMap<AtomType, AtomType> typeMap) Remap new atom classes to known internal ones.void
UreyBradleyType.patchClasses
(HashMap<AtomType, AtomType> typeMap) Remap new atom classes to known internal ones.