def test_guess_torsions(self): ag = self.u.atoms[:10] ag.bonds ag.angles guessed_tors = guess_torsions(ag.angles) dump_result = ag.torsions.dump_contents() assert_equal(set(guessed_tors), set(dump_result))
def test_guess_torsions_set(self): self.u.torsions = guess_torsions(self.u.angles) assert_equal(len(self.u.torsions), 8921)