pele.mindist.rmsfit#

pele.mindist.rmsfit.findrotation_kabsch()[source]

Source

def findrotation_kabsch(coords1, coords2, align_com=True):

Kabsch, Wolfgang, (1976) “A solution of the best rotation to relate two sets of vectors”, Acta Crystallographica 32:922

..note::

this has different return values than findrotation_kearsley. The return values for this function may change in the future.

pele.mindist.rmsfit.findrotation_kearsley()[source]

Source

def findrotation_kearsley(x1, x2, align_com=True):

Return the rotation matrix which aligns XB with XA

Return the matrix which aligns structure XB to be as similar as possible to structure XA. To be precise, rotate XB, so as to minimize the distance |XA - XB|.

Rotations will be done around the origin, not the center of mass

Rotational alignment follows the prescription of Kearsley, Acta Cryst. A, 45, 208-210, 1989 http://dx.doi.org/10.1107/S0108767388010128