diff --git a/mrdna/coords.py b/mrdna/coords.py index 41628e83501c17098094fc12b7d4d4e6594ebcb6..5e1e3eda678c6f303e77ff55fd94256d859c08ba 100644 --- a/mrdna/coords.py +++ b/mrdna/coords.py @@ -29,9 +29,9 @@ def minimizeRmsd(coordsB, coordsA, weights=None, maxIter=100): def minimizeRmsd(coordsB, coordsA, weights=None): - q,comA,comB = _minimizeRmsd(coordsB, coordsA, weights) + q,comB,comA = _minimizeRmsd(coordsB, coordsA, weights) assert( np.all(np.isreal( q )) ) - return quaternion_to_matrix(q),comA,comB + return quaternion_to_matrix(q),comB,comA ## http://onlinelibrary.wiley.com/doi/10.1002/jcc.21439/full