Maps of order parameters

class gorder.ordermap.OrderMap(output_directory=None, min_samples=1, dim=None, bin_size=Ellipsis, plane=None)

Parameters for generating order maps.

Parameters:

• output_directory (Optional[str]) – Directory where output files containing individual order maps will be saved.

• min_samples (Optional[int], default=1) – Minimum number of samples required in a grid tile to calculate the order parameter.

• dim (Optional[Sequence[Union[str, Sequence[float]]]]) – Span of the grid along the axes: - First span corresponds to the x-axis (for xy or xz plane) or z-axis (for yz plane). - Second span corresponds to the y-axis (for xy or yz plane) or z-axis (for xz plane). If not specified, the span is derived from the simulation box size of the input structure.

• bin_size (Optional[Sequence[float]], default=[0.1, 0.1]) – Size of the grid bin along the axes: - First bin dimension corresponds to the x-axis (for xy or xz plane) or z-axis (for yz plane). - Second bin dimension corresponds to the y-axis (for xy or yz plane) or z-axis (for xz plane).

• plane (Optional[str]) – Plane in which the order maps are constructed. Allowed values: xy, xz, yz. If not specified, the plane is assumed to be perpendicular to the membrane normal.

Raises:

ConfigError – If min_samples <= 0, bin_size <= 0, any dim span is invalid (first value <= second), or if plane is not one of the allowed values (xy, xz, yz).