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Fixed vectors to take box of each frame

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This commit is contained in:
Sebastian Kloth 2023-09-26 16:23:14 +02:00
parent b17aa6b199
commit 9cbdd2b464
1 changed files with 2 additions and 1 deletions
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3
mdevaluate/coordinates.py
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@ -551,7 +551,7 @@ def pore_coordinates(coordinates, origin, sym_axis="z"):
@map_coordinates
def vectors(coordinates, atoms_a, atoms_b, normed=False, box=None):
def vectors(coordinates, atoms_a, atoms_b, normed=False):
"""
Compute the vectors between the atoms of two subsets.
@ -580,6 +580,7 @@ def vectors(coordinates, atoms_a, atoms_b, normed=False, box=None):
coords[6] - (coords[7] + coords[8])/2,
])
"""
box = coordinates.box
coords_a = coordinates[atoms_a]
if len(coords_a.shape) > 2:
coords_a = coords_a.mean(axis=0)