edu.duke.cs.osprey/edu.duke.cs.osprey.gui.forcefield.amber/MinimizerInfo

MinimizerInfo

class MinimizerInfo(mol: Molecule, restrainedAtoms: List<Atom>)
Content copied to clipboard

Functions

Link copied to clipboard
fun captureCoords()
Content copied to clipboard
Link copied to clipboard
fun setCoords(coords: List<Vector3d>)
Content copied to clipboard

Properties

Link copied to clipboard
val atomMap: AtomMap
Content copied to clipboard
Link copied to clipboard
val minimizableAtoms: List<Atom>
Content copied to clipboard

in the original molecule, not the partition

Link copied to clipboard
var minimizedCoords: List<Vector3d>? = null
Content copied to clipboard
Link copied to clipboard
val mol: Molecule
Content copied to clipboard
Link copied to clipboard
val partition: List<Pair<MoleculeType, Molecule>>
Content copied to clipboard
Link copied to clipboard
val restrainedAtoms: List<Atom>
Content copied to clipboard
Link copied to clipboard
var unminimizedCoords: List<Vector3d>? = null
Content copied to clipboard