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(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)
def test_guess_dihedrals_set(self):
self.u.dihedrals = guess_dihedrals(self.u.angles)
assert_equal(len(self.u.dihedrals), 8921)
