def test_guess_dihedrals(self): ag = self.u.atoms[:10] ag.bonds ag.angles guessed_tors = guess_dihedrals(ag.angles) dump_result = ag.dihedrals.dump_contents() assert_equal(set(guessed_tors), set(dump_result))
def test_guess_dihedrals_set(self): self.u.dihedrals = guess_dihedrals(self.u.angles) assert_equal(len(self.u.dihedrals), 8921)