CNS paths definitions

Path to CNS-related files.

Most paths are defined by dictionaries that gather several related paths. Here, instead of defining the dictionaries with static paths, we have functions that create those dict-containing paths dynamically. The default values are defined by:

• axis

• tensors

• translation_vectors

• water_box

But you can re-use the functions to create new dictionaries with updated paths. This is useful for those cases when the cns/ folder is moved to a different folder.

haddock.core.cns_paths.get_axis(path: str | Path) → dict[str, Path]

Generate paths for axis.

haddock.core.cns_paths.get_tensors(path: str | Path) → dict[str, Path]

Generate paths for tensors.

haddock.core.cns_paths.get_translation_vectors(path: str | Path) → dict[str, Path]

Generate paths for translation vectors.

Parameters:

path (pathlib.Path) – If absolute, paths will be absolute, if relative paths will be relative. Adds the INITIAL_POSITIONS_DIR path before the file name.

haddock.core.cns_paths.get_water_box(path: str | Path) → dict[str, Path]

Generate paths for water box.