diff --git a/src/mdevaluate/pbc.py b/src/mdevaluate/pbc.py index 8755b43..f7cfec6 100644 --- a/src/mdevaluate/pbc.py +++ b/src/mdevaluate/pbc.py @@ -8,6 +8,7 @@ from numpy.typing import ArrayLike, NDArray from itertools import product from .logging import logger + if TYPE_CHECKING: from mdevaluate.coordinates import CoordinateFrame @@ -179,6 +180,7 @@ def nojump(frame: CoordinateFrame, usecache: bool = True) -> CoordinateFrame: def pbc_points( coordinates: CoordinateFrame, + box: Optional[NDArray] = None, thickness: Optional[float] = None, index: bool = False, shear: bool = False, @@ -191,7 +193,8 @@ def pbc_points( index=True also returns the indices with indices of images being their original values. """ - box = coordinates.box + if box is None: + box = coordinates.box if shear: box[2, 0] = box[2, 0] % box[0, 0] # Shifts the box images in the other directions if they moved more than