IPKM/mdevaluate
6
1
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

Added optional argument box to pbc_points

Browse Source
This commit is contained in:
Sebastian Kloth 2024-01-05 16:30:47 +01:00
parent b1cb9d99cf
commit 76db85d628
1 changed files with 4 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

5
src/mdevaluate/pbc.py
View File

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