coflandscaper.SelectCofs

class coflandscaper.SelectCofs[source]

Select CIFs for downstream optimization based on ILD/ILS pairs.

Methods

run

Copy CIFs that match requested (ILD, ILS) tuples.

run_mode

Select CIFs for selected mode(s) and copy them into selection folders.
run(input_folder, output_folder, selections=None, mode_label=None)[source]

Copy CIFs that match requested (ILD, ILS) tuples.

Parameters:

  • input_folder (str) – Source folder containing CIF files.

  • output_folder (str) – Destination folder for selected CIF files.

  • selections (list[tuple[float, float]] | None) – Selection tuples (z, L) in Angstrom. Defaults to None (must be non-empty at runtime).

  • mode_label (str | None) – Optional display label used in console output. Defaults to None.

Raises:
Return type:

None

run_mode(cof_name, mode, selections_serr=None, selections_incl=None, include_autoselect=True, autoselect_minima='global', input_base=None, output_base=None, input_folder=None, output_folder=None)[source]

Select CIFs for selected mode(s) and copy them into selection folders.

Parameters:

  • cof_name (str) – COF name used for folder naming.

  • mode (str) – Mode selector. Allowed values are “incl”, “serr”, or “both”.

  • selections_serr (list[tuple[float, float]] | None) – Extra selections for serrated only. Defaults to None.

  • selections_incl (list[tuple[float, float]] | None) – Extra selections for inclined only. Defaults to None.

  • include_autoselect (bool) – If True, include automatically selected minima. Defaults to True.

  • autoselect_minima (str) – Minima mode for auto-selection: “global” (default) selects one global minimum, “local” selects all local minima. Defaults to “global”.

  • input_base (str | None) – Optional base folder containing mode subfolders. Defaults to None (uses {cof_name}/2_{cof_name}_matrix).

  • output_base (str | None) – Optional base folder for selected CIFs. Defaults to None (uses {cof_name}/3_{cof_name}_landscape/selection).

  • input_folder (str | None) – Optional explicit folder for one mode (serr or incl). If set, this folder is used directly and input_base/mode folder expansion is not used. Defaults to None.

  • output_folder (str | None) – Optional explicit output folder for selected CIFs. Used with input_folder for single-folder selection. Defaults to None.

Raises:

  • ValueError – If minima mode is invalid or no selections are available.

  • ValueError – If explicit input_folder is not a mode folder.

Return type:

None