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

Anchor

sealed class Anchor

Types

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

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

Functions

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

Transforms the given atoms from the ConfLib coordinate system into the molecular coordinate system.

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

connectedAtomsIsSingleComponent

abstract fun connectedAtomsIsSingleComponent(atoms: Set<Atom>): Boolean

abstract fun copyToMol(mol: Molecule, oldToNew: AtomMap): Anchor

fun findResidue(): Polymer.Residue?

Returns the residue of the first anchor atom, if any

getConnectedAtoms

abstract fun getConnectedAtoms(atoms: Set<Atom>): MutableSet<Atom>

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

isAnchorCompatible

abstract fun isAnchorCompatible(anchor: ConfLib.Anchor): Boolean

makeLibraryAnchor

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

Translate the molecule anchor atoms into a ConfLib anchor definition

makeLibraryCoords

abstract fun makeLibraryCoords(): ConfLib.AnchorCoords

Properties

abstract val anchorAtoms: List<Atom>

val mol: Molecule

Inheritors