edu.duke.cs.osprey/edu.duke.cs.osprey.gui.prep/Anchor/Single

Single

class Single(mol: Molecule, a: Atom, b: Atom, c: Atom) : Anchor

Functions

open override fun align(atoms: Set<Atom>, anchorCoords: ConfLib.AnchorCoords)

Aligns the attached atoms such that: anchors a coincide anchor vectors a-b are parallel and in the same direction anchor planes a,b,c are parallel This alignment method exactly aligns the two coordinate systems without approximation.

bondToAnchors

open override fun bondToAnchors(anchor: ConfLib.Anchor, bondFunc: (List<ConfLib.AtomInfo>, Atom) -> Unit)

connectedAtomsIsSingleComponent

open override fun connectedAtomsIsSingleComponent(atoms: Set<Atom>): Boolean

copy

fun copy(mol: Molecule = this.mol, a: Atom = this.a, b: Atom = this.b, c: Atom = this.c): Anchor.Single

copyToMol

open override fun copyToMol(mol: Molecule, oldToNew: AtomMap): Anchor.Single

findResidue

fun findResidue(): Polymer.Residue?

Returns the residue of the first anchor atom, if any

getConnectedAtoms

open override fun getConnectedAtoms(atoms: Set<Atom>): MutableSet<Atom>

Filters the given atoms down to just the ones connected to the anchor atoms.

isAnchorCompatible

open override fun isAnchorCompatible(anchor: ConfLib.Anchor): Boolean

makeLibraryAnchor

open override fun makeLibraryAnchor(atoms: Set<Atom>, id: Int, getAtomInfo: (Atom) -> ConfLib.AtomInfo): ConfLib.Anchor.Single

Translate the molecule anchor atoms into a ConfLib anchor definition

makeLibraryCoords

open override fun makeLibraryCoords(): ConfLib.AnchorCoords.Single

Properties

val a: Atom

anchorAtoms

open override val anchorAtoms: List<Atom>

val b: Atom

val c: Atom

mol

val mol: Molecule