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adhoc fix for 6uwi for mmCIF #1792

Merged
merged 7 commits into from
Nov 15, 2023
Merged

adhoc fix for 6uwi for mmCIF #1792

merged 7 commits into from
Nov 15, 2023

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jamesmkrieger
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partially helps with #1790

We still need a fix for MMTF

@jamesmkrieger jamesmkrieger requested a review from dkoes November 8, 2023 16:08
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Not sure this works? What I'd like to to with parseMMTF is revert the requested altloc from A to the first altloc in the file if no atoms are selected.

prody/proteins/ciffile.py Outdated Show resolved Hide resolved
@dkoes
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dkoes commented Nov 8, 2023

But isn't this going to produce warnings in normal cases - whenever you have a non-interger altloc that isn't requested?

@jamesmkrieger
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Not sure this works? What I'd like to to with parseMMTF is revert the requested altloc from A to the first altloc in the file if no atoms are selected.

Good point. We still want to filter them. Thanks

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dkoes commented Nov 8, 2023

And what if a file has altloc 'A' and altloc '1'? Then this will merge them.

@jamesmkrieger
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ok, the altloc masking works for CIF too

It looks more complicated to set it for PDB where things seem to be assigned dynamically through the loop.

@jamesmkrieger
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It looks like this breaks the multi-model case

@jamesmkrieger jamesmkrieger merged commit 30052ce into prody:master Nov 15, 2023
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@jamesmkrieger jamesmkrieger deleted the 6uwi branch November 15, 2023 23:26
@jamesmkrieger jamesmkrieger restored the 6uwi branch March 28, 2024 17:42
@jamesmkrieger jamesmkrieger deleted the 6uwi branch March 28, 2024 17:42
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2 participants