def test_0(self):
traj = pt.iterload("./data/Tc5b.x", "./data/Tc5b.top")
# convert to mutable traj
t0 = traj[:1]
for deg in range(-170, 170, 10):
pt.rotate_dihedral(t0, "custom:3:phi:" + str(deg))
_deg = pt.calc_phi(t0, '3', dtype='ndarray')[0]
dih = pt.dihedral(t0, ':2@C :3@N :3@CA :3@C')[0]
aa_eq(deg, _deg)
aa_eq(deg, dih)
aa_eq(pt.calc_psi(traj[:1]).values, pt.calc_psi(t0).values)
def test_0(self):
traj = pt.iterload(fn('Tc5b.x'), fn('Tc5b.top'))
# convert to mutable traj
t0 = traj[:1]
for deg in range(-170, 170, 10):
pt.rotate_dihedral(t0, "custom:3:phi:" + str(deg))
_deg = pt.calc_phi(t0, '3', dtype='ndarray')[0]
dih = pt.dihedral(t0, ':2@C :3@N :3@CA :3@C')[0]
aa_eq(deg, _deg)
aa_eq(deg, dih)
aa_eq(pt.calc_psi(traj[:1]).values, pt.calc_psi(t0).values)
def test_1(self):
# different from test_0 a bit in `mask`
traj = pt.iterload("./data/Tc5b.x", "./data/Tc5b.top")
# convert to mutable traj
t0 = traj[:1]
for deg in range(-170, 170, 10):
pt.rotate_dihedral(t0, "3:phi:" + str(deg))
_deg = pt.calc_phi(t0, '3', dtype='ndarray')[0]
dih = pt.dihedral(t0, ':2@C :3@N :3@CA :3@C')[0]
aa_eq(deg, _deg)
aa_eq(deg, dih)
aa_eq(pt.calc_psi(traj[:1]).values, pt.calc_psi(t0).values)
def test_1(self):
dslist0 = pt.calc_phi(traj)
dslist1 = pt.calc_psi(traj)
dslist2 = pt.search_hbonds(traj)
self.assertRaises(KeyError, lambda: stack((dslist0, dslist1)))
self.assertRaises(TypeError, lambda: stack((dslist0, dslist2)))
stack((dslist0 for _ in range(3)))
def test_1(self):
dslist0 = pt.calc_phi(traj)
dslist1 = pt.calc_psi(traj)
dslist2 = pt.search_hbonds(traj)
self.assertRaises(KeyError, lambda: stack((dslist0, dslist1)))
self.assertRaises(TypeError, lambda: stack((dslist0, dslist2)))
stack((dslist0 for _ in range(3)))
def test_1(self):
dslist0 = pt.calc_phi(traj)
dslist1 = pt.calc_psi(traj)
dslist2 = pt.search_hbonds(traj)
with pytest.raises(KeyError):
stack((dslist0, dslist1))
with pytest.raises(TypeError):
stack((dslist0, dslist2))
stack((dslist0 for _ in range(3)))