quemb.molbe.chemfrag.AutogenOutput¶

class quemb.molbe.chemfrag.AutogenOutput(*, fsites, edge_sites, center, edge_idx, center_idx, centerf_idx, ebe_weight, Frag_atom, center_atom, hlist_atom, add_center_atom, Nfrag)¶

Data structure to match explicitly the output of autogen.

Attributes

fsites: Final[list[list[NewType(GlobalAOIdx, NewType(AOIdx, int))]]]¶

edge_sites: Final[list[list[list[NewType(GlobalAOIdx, NewType(AOIdx, int))]]]]¶

center: Final[list[list[NewType(FragmentIdx, int)]]]¶

edge_idx: Final[list[list[list[NewType(OwnRelAOIdx, NewType(AOIdx, int))]]]]¶

center_idx: Final[list[list[list[NewType(OtherRelAOIdx, NewType(AOIdx, int))]]]]¶

centerf_idx: Final[list[list[NewType(OwnRelAOIdx, NewType(AOIdx, int))]]]¶

ebe_weight: Final[list[list[float | list[NewType(OwnRelAOIdx, NewType(AOIdx, int))]]]]¶: The first element is a float, the second is the list

Frag_atom: Final[list[list[NewType(MotifIdx, NewType(AtomIdx, int))]]]¶

center_atom: Final[list[NewType(OriginIdx, NewType(CenterIdx, NewType(MotifIdx, NewType(AtomIdx, int))))]]¶

hlist_atom: Final[Sequence[list[NewType(AtomIdx, int)]]]¶

add_center_atom: Final[list[list[NewType(CenterIdx, NewType(MotifIdx, NewType(AtomIdx, int)))]]]¶

Nfrag: Final[int]¶

Methods

__init__(*, fsites, edge_sites, center, ...)

Method generated by attrs for class AutogenOutput.