def test_guess_angles(self):
ag = self.u.atoms[:10]
# Guess angles based on bond information
guessed_angs = guess_angles(ag.bonds)
# This gets a TG to write results back out in tuple of tuples formats
dump_result = ag.angles.dump_contents()
assert_equal(set(guessed_angs), set(dump_result))
def test_guess_angles(self):
ag = self.u.atoms[:10]
# Guess angles based on bond information
guessed_angs = guess_angles(ag.bonds)
# This gets a TG to write results back out in tuple of tuples formats
dump_result = ag.angles.dump_contents()
assert_equal(set(guessed_angs), set(dump_result))
def test_guess_angles_set(self):
self.u.angles = guess_angles(self.u.bonds)
assert_equal(len(self.u.angles), 6123)
def test_guess_angles_set(self):
self.u.angles = guess_angles(self.u.bonds)
assert_equal(len(self.u.angles), 6123)
