gufe.mapping.atom_mapping

Classes

AtomMapping(componentA, componentB)

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

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 componentB_to_componentA: Mapping[int, int]

Similar to A to B, but reversed.

abstract property componentA_unique: Iterable[int]

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

property componentA: Component

The first Component in the mapping

property componentB: Component

The second Component in the mapping

abstract property componentB_unique: Iterable[int]

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