def test_SMat33_transformed_by(self):
tensor = gemmi.SMat33f(random(), random(), random(),
random(), random(), random())
mat = gemmi.Mat33()
mat.fromlist([[random() for _ in range(3)] for _ in range(3)])
t1 = tensor.transformed_by(mat).as_mat33().tolist()
t2 = mat.multiply(tensor.as_mat33()).multiply(mat.transpose()).tolist()
for i in range(3):
for j in range(3):
self.assertAlmostEqual(t1[i][j], t2[i][j])
def test_atom_to_site(self):
cell = UnitCell(35.996, 41.601, 45.756, 67.40, 66.90, 74.85)
atom = gemmi.Atom()
atom.aniso = gemmi.SMat33f(13.1, 20.1, 11.1, -3.5, 5.5, -0.4)
site = gemmi.SmallStructure.Site(atom, cell)
# tested against values from cctbx:
# from cctbx import uctbx, adptbx
# uc = uctbx.unit_cell((35.996, 41.601, 45.756, 67.40, 66.90, 74.85))
# aniso = (13.1, 20.1, 11.1, -3.5, 5.5, -0.4)
# ucif = adptbx.u_cart_as_u_cif(uc, aniso)
ucif = [11.537759976524049, 19.43436271641311, 11.1,
-8.078683096677723, 1.4787260755519491, -3.9018967241279157]
for a, b in zip(site.aniso.elements(), ucif):
self.assertAlmostEqual(a, b, delta=1e-6)