def test_guess_improper_dihedrals(self):
ag = self.u.atoms[:5]
ag.bonds
ag.angles
# Group of angles to work off
angs = self.u.angles.atomgroup_intersection(ag, strict=True)
# Pre calculated reference result
result = ((0, 4, 3, 2), (0, 3, 1, 4), (0, 4, 1, 3), (0, 2, 1, 4),
(0, 4, 2, 1), (0, 4, 1, 2), (0, 3, 2, 4), (0, 3, 2, 1),
(0, 4, 3, 1), (0, 3, 1, 2), (0, 4, 2, 3), (0, 2, 1, 3))
imps = guess_improper_dihedrals(angs)
assert_equal(set(result), set(imps))
def test_guess_improper_dihedrals(self):
ag = self.u.atoms[:5]
ag.bonds
ag.angles
# Group of angles to work off
angs = self.u.angles.atomgroup_intersection(ag, strict=True)
# Pre calculated reference result
result = (
(0, 4, 3, 2), (0, 3, 1, 4), (0, 4, 1, 3),
(0, 2, 1, 4), (0, 4, 2, 1), (0, 4, 1, 2),
(0, 3, 2, 4), (0, 3, 2, 1), (0, 4, 3, 1),
(0, 3, 1, 2), (0, 4, 2, 3), (0, 2, 1, 3))
imps = guess_improper_dihedrals(angs)
assert_equal(set(result), set(imps))
def test_guess_impropers_set(self):
self.u.impropers = guess_improper_dihedrals(self.u.angles)
assert_equal(len(self.u.impropers), 10314)
def test_guess_impropers_set(self):
self.u.impropers = guess_improper_dihedrals(self.u.angles)
assert_equal(len(self.u.impropers), 10314)
