AtomMapping

class gufe.mapping.atom_mapping.AtomMapping(componentA: Component, componentB: Component)

Attributes

componentA	A copy of the first Component in the mapping
componentA_to_componentB	Maps the index of an item from Component A onto Component B
componentA_unique	Indices of atoms in component A that aren't mappable to B
componentB	A copy of the second Component in the mapping
componentB_to_componentA	Similar to A to B, but reversed.
componentB_unique	Indices of atoms in component B that aren't mappable to A

property componentA: Component

A copy of the first Component in the mapping

abstract property componentA_to_componentB: Mapping[int, int]

Maps the index of an item from Component A onto Component B

Keys are indices from Component A, values are indices from Component B.

Not all indices will be resolvable, these items have no corresponding entity in the other component (e.g. the atom disappears), therefore resulting in a KeyError on query

abstract property componentA_unique: Iterable[int]

Indices of atoms in component A that aren’t mappable to B

property componentB: Component

A copy of the second Component in the mapping

abstract property componentB_to_componentA: Mapping[int, int]

Similar to A to B, but reversed.

abstract property componentB_unique: Iterable[int]

Indices of atoms in component B that aren’t mappable to A