edu.duke.cs.osprey/edu.duke.cs.osprey.gui.prep/Assignments/MolInfo

MolInfo

class MolInfo(assignedMol: Molecule, confSpaceMol: Molecule, maps: MoleculeMaps)
Content copied to clipboard

Functions

Link copied to clipboard
fun getAssignedAtom(confSpaceAtom: Atom): Atom?
Content copied to clipboard
Link copied to clipboard
fun getAssignedAtomOrThrow(confSpaceAtom: Atom): Atom
Content copied to clipboard
Link copied to clipboard
fun getConfSpaceAtom(assignedAtom: Atom): Atom?
Content copied to clipboard
Link copied to clipboard
fun getConfSpaceAtomOrThrow(assignedAtom: Atom): Atom
Content copied to clipboard

Properties

Link copied to clipboard
val assignedMol: Molecule
Content copied to clipboard

a copy of the molecule from the conf space, with the new conformations applied

Link copied to clipboard
val confSpaceMol: Molecule
Content copied to clipboard

the original molecule from the conf space

Link copied to clipboard
val maps: MoleculeMaps
Content copied to clipboard

molecule maps from the conf space molecule to the molecule copy in the assignments