franciscoadasme / chem.cr

Library for dealing with computational chemistry files
https://franciscoadasme.github.io/chem.cr/
MIT License
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Issue reading PDB file for non-X-ray PDB (CRYST1 header) #189

Closed maurobedoya closed 1 year ago

maurobedoya commented 2 years ago

PDB files exported with VMD that do not have cell size information (eg. vacuum simulations), throw the following error:

Error: Invalid size
Unhandled exception: Invalid size (Chem::ParseException)

The error occurs with a header of this type: CRYST1 0.000 0.000 0.000 90.00 90.00 90.00 P 1 1