Do not use "bad" box info from PDB files #1068
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this is bad box info and disable the box to prevent imaging artifacts.
info, i.e. CRYST1 records where unit cell lengths are all 1 angstrom.
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GRRRR why is it that when there is an error in the CI framework it's almost always PYTHON-related and unrelated to any code changes. I hates it precious...😒 |
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Jenkins doesn't seem to be running, or the pipeline isn't launching for some reason. |
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I've confirmed (locally) this works with OneAPI 2022.2 so I think it's good to merge. |
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Version 6.24.0.
Some PDBs (like 1FHK) contain
CRYST1records where the unit cell lengths are all 1.0 Angstrom; this should be ignored (it even says so right in the PDB itself):This PR changes cpptraj's behavior so that when this "bad" unit cell info is encountered it is ignored, which prevents bad imaging from taking place. As a result cpptraj will no longer print the bad CRYST1 records.