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Error during writeout PQR file #1618

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merged 1 commit into from
Nov 16, 2022
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changephilip
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File ~/envs/prody/lib/python3.9/site-packages/prody/proteins/pdbfile.py:1620, in writePQRStream(stream, atoms, **kwargs)
   1617         for item2 in sorted_sheet[i-num_strands:i]:
   1618             item2.append(num_strands)
-> 1620 num_strands = item[1]
   1621 for item2 in sorted_sheet[i-num_strands+1:]:
   1622     item2.append(num_strands)

NameError: name 'item' is not defined

I am not sure but it works after modification

File ~/envs/prody/lib/python3.9/site-packages/prody/proteins/pdbfile.py:1620, in writePQRStream(stream, atoms, **kwargs)
   1617         for item2 in sorted_sheet[i-num_strands:i]:
   1618             item2.append(num_strands)
-> 1620 num_strands = item[1]
   1621 for item2 in sorted_sheet[i-num_strands+1:]:
   1622     item2.append(num_strands)

NameError: name 'item' is not defined
@changephilip changephilip changed the title Update pdbfile.py Error during writeout PQR file Nov 16, 2022
@jamesmkrieger
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It does seem to, yes.

It could have been that it was meant to be inside the loop though.

@jamesmkrieger
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I'm pretty sure this is actually right as the output files look how they should. Thanks very much for fixing it.

@jamesmkrieger
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I also spotted that the sheets shouldn't be sorted so I'll make a pull request to fix that once I've merged yours

@jamesmkrieger jamesmkrieger marked this pull request as ready for review November 16, 2022 11:09
@jamesmkrieger jamesmkrieger merged commit 4ad409a into prody:master Nov 16, 2022
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2 participants