I am using the class Morphology to compute the 3 major components of the bounding box, as follows.
morphology = CrystalDescriptors.Morphology(crystal)
bbox = morphology.oriented_bounding_box
length = round(bbox.major_length, 3)
width = round(bbox.median_length, 3)
depth = round(bbox.minor_length, 3)
For some entries, the depth value returned is zero. When searching similar results with mercury, the the morphology shown does not seem to match the values calculated in the API.
CSD-Materials > Calculations > BFDH Morphology
Ultimately, i am looking for the largest value of the object along each of the x, y and z axis. Am I missing something? How can I achieve this?
These are some of the entries that return those results:
ATAFIK [55.242, 24.569, 0.0] AVUGUU [69.938, 33.915, 0.0] AYOWAM [74.678, 74.678, 0.0] BEDJAW [24.974, 24.974, 0.0] BEQFAE [46.936, 46.936, 0.0] BIQGIU [69.603, 40.192, 0.0]