ZMatrixCoordinateSystem

Represents ZMatrix coordinates generally

name: str

 

__init__(self, converter_options=None, dimension=(None, None), coordinate_shape=(None, 3), spec=None, **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 the converter_options

 

@staticmethod
jacobian_prep_coordinates(coord, displacements, values, dihedral_cutoff=6): 

 

to_state(self, serializer=None): 

 

@classmethod
canonicalize_order_list(self, 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

 

@classmethod
tile_order_list(self, ol, ncoords): 

 

@property
ordering(self): 

 

@property
spec(self): 

 

pre_convert_to(self, system, opts=None): 

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