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Rejects to Load File with Low Precision Assembly Operations

See original GitHub issue

Mol* fails to load 7a3o, an entry which will get released tomorrow.

Precision of pdbx_struct_oper_list is quite low, causing the (1 - det) < 0.005 check to fail:

1 'identity operation'       ? ? 1    0     0    0    0     1     0    0    0     0     1     0
2 'point symmetry operation' ? ? 0.49 -0.86 0.00 0.00 -0.86 -0.49 0.00 0.00 -0.00 -0.00 -1.00 -80.13

Mol* reports: Error: Symmetry operator (ASM_2) must be a composition of rotation and translation.

Ignoring the issues with the source file: Is it intended that Mol* stops loading entirely in cases like this?

Issue Analytics

State:
Created 2 years ago
Comments:5 (5 by maintainers)

Top GitHub Comments

1reaction

arosecommented, Dec 18, 2021

Changed it to warn instead of throw. Looks like 7a3o has been fix as well.

0reactions

dsehnalcommented, Dec 7, 2021

Shouldn’t break anything.

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