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Computational Crystallography Toolbox
https://cctbx.github.io
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Why is AromaticMethylRotator set to 91 degrees in 4FEN? #238

Closed russell-taylor closed 1 year ago

russell-taylor commented 1 year ago

It seems like it should be 90 degrees.

They are set to 89 and 91 degrees in other situations as well: 3xp5_fragment, 6vw1_fragment.

russell-taylor commented 1 year ago

The MoverAromaticMethyl constructor sets the offset to 180+90 based on the dihedral. It then passes doFineRotations=False to the _MoverRotator parent-class constructor.

The PoseDescription is always adding _fineAngles[fineIndex] when reporting the angle, so will always be adding a nonzero value. This is a bug in all cases where we take no fine steps, including where we try to take a fine step and it is not better.

russell-taylor commented 1 year ago

Modified to have the value None and to handle that correctly when printing the state.