edu.duke.cs.osprey/edu.duke.cs.osprey.gui.forcefield/ForcefieldParams/MolInfo

MolInfo

data class MolInfo(moli: Int, mol: Molecule, atomsParams: ForcefieldParams.AtomsParams, atomIndex: AtomIndex)
Content copied to clipboard

Properties

Link copied to clipboard
val atomIndex: AtomIndex
Content copied to clipboard

Assigns a unique number to each atom in the molecule. With multiple molecules, each atom should appear in only one (or no) index.

Link copied to clipboard
val atomsParams: ForcefieldParams.AtomsParams
Content copied to clipboard
Link copied to clipboard
val mol: Molecule
Content copied to clipboard
Link copied to clipboard
val moli: Int
Content copied to clipboard