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Add ability to extract rotation angles from rotation matrices. Fix rotations around multiple axes. #978

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merged 17 commits into from
Jul 1, 2022

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@drroe drroe commented Jul 1, 2022

Version 6.10.0.

This PR adds the ability to extract rotations around the X, Y, and Z axes via the new calcfrom keyword of the rotate command:

calcfrom <set name> [name <output set name>] [out <file>]

This allows users to e.g. extract rotations around each axis from rotation matrices generated by the rms command.

This PR also fixes a bug in the rotate command where rotations were incorrect if attempting to rotate around more than 1 axis (i.e. rotation around X is ok, but rotation around XY would give incorrect results).

Also adds tests and updates the manual entry.

@drroe drroe merged commit 9511a90 into Amber-MD:master Jul 1, 2022
@drroe drroe deleted the rotmatrix.decompose branch July 1, 2022 23:00
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