ZMatrixCoordinateSystem
Represents ZMatrix coordinates generally
name: str
__init__(self, converter_options=None, dimension=(None, None), coordinate_shape=(None, 3), **opts):
converter_options
:None | dict
options to be passed through to a
CoordinateSystemConverter
coordinate_shape
:Iterable[None | int]
shape of a single coordinate in this coordiante system
dimension
:Iterable[None | int]
the dimension of the coordinate system
opts
:Any
other options, if
converter_options
is None, these are used as theconverter_options
jacobian_prep_coordinates(coord, displacements, values, dihedral_cutoff=6):
canonicalize_order_list(ncoords, order_list):
Normalizes the way the ZMatrix coordinates are built out
ncoords
:Any
order_list
:iterable or None
the basic ordering to apply for the
:returns
:iterator of int triples
tile_order_list(ol, ncoords):