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

ConfSwitcher

class ConfSwitcher(pos: DesignPosition, molInfo: Assignments.MolInfo)

Sets conformations on a molecule at a design position.

Constructors

fun ConfSwitcher(pos: DesignPosition, molInfo: Assignments.MolInfo)

Types

class IllegalConformationException(switcher: ConfSwitcher, frag: ConfLib.Fragment, conf: ConfLib.Conf, msg: String, cause: Throwable?) : IllegalArgumentException

Functions

setConf

fun setConf(frag: ConfLib.Fragment, conf: ConfLib.Conf)

Removes the current atoms from the molecule, including associated bonds. Then adds the mutated atoms to the molecule, adding bonds and aligning to the anchor as necessary.

Properties

anchorMatch

var anchorMatch: DesignPosition.AnchorMatch? = null

atomResolver

var atomResolver: ConfLib.AtomPointer.Resolver? = null

atomResolverOrThrow

val atomResolverOrThrow: ConfLib.AtomPointer.Resolver

conf

var conf: ConfLib.Conf? = null

currentAtoms

val currentAtoms: MutableSet<Atom>

frag

var frag: ConfLib.Fragment? = null

molInfo

val molInfo: Assignments.MolInfo

pos

val pos: DesignPosition

type

var type: String