adsorpy.types module

Type aliases for the adsorpy library.

adsorpy.types.BoolArray

1D array of bools.

alias of ndarray[tuple[int], dtype[bool]]

adsorpy.types.Bools2D

2D array of bools.

alias of ndarray[tuple[int, int], dtype[bool]]

adsorpy.types.BufferArray

2D array of Polygons. Used for molecules with (different) buffer radii.

alias of ndarray[tuple[int, int], dtype[Polygon]]

adsorpy.types.CoordPair

2x1 array of a single coordinate pair.

alias of ndarray[tuple[Literal[2], Literal[1]], dtype[float64]]

adsorpy.types.CoordsArray

2xn array of coordinates.

alias of ndarray[tuple[Literal[2], int], dtype[float64]]

adsorpy.types.CoordsArray3D

3xn array of floats. 3D coordinates.

alias of ndarray[tuple[Literal[3], int], dtype[float64]]

adsorpy.types.DistArray

1D array of floats. Often used to denote distances, so usually positive.

alias of ndarray[tuple[int], dtype[float64]]

adsorpy.types.FloatArray

Array of floats. No dimensions given.

alias of NDArray[float64]

adsorpy.types.GeoArray

1D array of Polygons.

alias of ndarray[tuple[int], dtype[Polygon]]

adsorpy.types.IdxArray

1D array of ints, used for indices.

alias of ndarray[tuple[int], dtype[int64]]

adsorpy.types.InDict

A dictionary and the values that can be found in it.

alias of dict[str, str | float | list[str] | Path | None]

adsorpy.types.PrepGeoArray: TypeAlias = 'np.ndarray[tuple[int], np.dtype[PreparedGeometry[Polygon]]]'

1D array of PreparedGeometry[Polygon]s, used for fast vectorised evaluation of overlap and coordinates.

adsorpy.types.RotMatrix

3x3 array of floats, used as a rotation matrix.

alias of ndarray[tuple[Literal[3], Literal[3]], dtype[float64]]

adsorpy.types.StrArray

1D array of strings. Used for e.g. names and colours.

alias of ndarray[tuple[int], dtype[str_]]

adsorpy.types.SurfaceStrs

Allowed surface types. Defined in types.py as a single source of truth.

alias of Literal[‘triangular’, ‘square’, ‘honeycomb’]

adsorpy.types.DosingSchemeStrs

Allowed dosing schemes. Defined in types.py as a single source of truth.

alias of Literal[‘sequential’, ‘codosing’, ‘cascade’]

adsorpy.types.BoundaryConditionStrs

Allowed boundary conditions. Defined in types.py as a single source of truth.

alias of Literal[‘soft’, ‘hard’, ‘periodic’]