fix: mdtraj.join call in reconstruct_sidechains#160
Merged
josejimenezluna merged 2 commits intomicrosoft:mainfrom Sep 9, 2025
Merged
fix: mdtraj.join call in reconstruct_sidechains#160josejimenezluna merged 2 commits intomicrosoft:mainfrom
josejimenezluna merged 2 commits intomicrosoft:mainfrom
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Yes, this is a bug. Thanks for your contribution! Closes #162. |
thempel
approved these changes
Sep 8, 2025
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Hi, in the
reconstruct_sidechainsfunction if the firstmdtraj.joincall fails, each frame of the trajectory is joined one by one usingmdtraj.join(concatenated, frame, check_topology=False)call. But as themdtraj.joinfunction needs the frames as an iterable in the first argument not as multiple argument (https://mdtraj.org/1.9.4/api/generated/mdtraj.join.html), the call fails withTypeError: join() got multiple values for argument 'check_topology'. To fix this, I have changedmdtraj.join(concatenated, frame, check_topology=False)tomdtraj.join([concatenated, frame], check_topology=False).