Add ability to extract rotation angles from rotation matrices. Fix rotations around multiple axes.#978
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drroe merged 17 commits intoAmber-MD:masterfrom Jul 1, 2022
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functions const that should be const. Reorganize header a little.
to make sure the combined rotation is working properly. Center on origin first.
multiple axes is desired.
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Version 6.10.0.
This PR adds the ability to extract rotations around the X, Y, and Z axes via the new
calcfromkeyword of therotatecommand:This allows users to e.g. extract rotations around each axis from rotation matrices generated by the
rmscommand.This PR also fixes a bug in the
rotatecommand 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.