edu.duke.cs.osprey/edu.duke.cs.osprey.gui.io/ConfLib/AtomInfo

AtomInfo

data class AtomInfo(id: Int, name: String, element: Element) : ConfLib.AtomPointer

Functions

open override fun matchIn(atoms: List<ConfLib.AtomInfo>, anchors: List<ConfLib.Anchor>): ConfLib.AtomInfo?

Returns a new atom pointer that pointes to an equivalent same atom in a specified fragment.

open fun matchInOrThrow(atoms: List<ConfLib.AtomInfo>, anchors: List<ConfLib.Anchor>): ConfLib.AtomPointer

open override fun resolveCoords(conf: ConfLib.Conf): Vector3d?

Looks up the atom coordinates in the conformation, whether the pointer be to a conformation atom or an anchor atom.

resolveCoordsOrThrow

open fun resolveCoordsOrThrow(conf: ConfLib.Conf): Vector3d

Properties

val element: Element

val id: Int

val name: String