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double occupancies cause disvis to fail with misleading error #18

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schaarj opened this issue Jul 9, 2018 · 2 comments
Open

double occupancies cause disvis to fail with misleading error #18

schaarj opened this issue Jul 9, 2018 · 2 comments
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@schaarj
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schaarj commented Jul 9, 2018

Specifying residues with multiple occupancies e.g.

ATOM      5  CA AARG A   1  ...
ATOM      6  CA BARG A   1  ...

in the interaction analysis causes Disvis to fail with following error:

ValueError: Some selected residues where not found in the PDB file. Please check your input residues.

This should probably either not fail at all or fail with a more specific error message.

@latrocinia
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Supporting alternate atoms (as well as insertion codes) is too much work to support in this version of disvis. I'd rather update the error message.

@amjjbonvin
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Makes sense.
the above example was about double occupancies and the user should make a choice.

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