"""Molecular data structures."""
from functools import partial
from pathlib import Path
from typing import Any, Iterable, Optional
[docs]class Molecule:
"""
Input molecule, usually a PDB file.
Parameters
----------
file_name : :external:py:class:`pathlib.Path`
The path to the molecule file.
segid : int, optional
The ID of the segment. Defaults to ``None``.
no_parent : boolean
Whether to add the parent path ``..`` to the
:py:attr:`haddock.libs.libstructure.Molecule.with_parent`.
When set to true, the ``with_parent`` attribute returns the same
as ``file_name``.
"""
def __init__(self,
file_name: Path,
segid: Optional[int] = None,
no_parent: bool = False) -> None:
# the rest of the code is too dependent on the Path API
assert isinstance(file_name, Path), \
f"`file_name` must be pathlib.Path: {type(file_name)} given"
self.file_name = file_name
self.segid = segid
if no_parent:
self.with_parent = file_name
else:
self.with_parent = Path('..', file_name)
[docs]def make_molecules(paths: Iterable[Path], **kwargs: Any) -> list[Molecule]:
"""Get input molecules from the data stream."""
return list(map(partial(Molecule, **kwargs), paths))