def test_save_without_run_VE(self, u, hydrogens, oxygens, nitrogens):
hbond = HBAC(u,
hydrogens=hydrogens,
acceptors=oxygens,
donors=nitrogens,
bond_type='continuous',
sample_time=0.06,
)
with pytest.raises(ValueError):
hbond.save_results()
def test_save_without_run_VE(self, u, hydrogens, oxygens, nitrogens):
hbond = HBAC(
u,
hydrogens=hydrogens,
acceptors=oxygens,
donors=nitrogens,
bond_type='continuous',
sample_time=0.06,
)
with pytest.raises(ValueError):
hbond.save_results()
def test_save(self):
hbond = HBAC(self.u,
hydrogens=self.H,
acceptors=self.O,
donors=self.N,
bond_type='continuous',
sample_time=0.06,
)
hbond.run()
with tempdir.in_tempdir():
hbond.save_results('hbondout.npz')
loaded = np.load('hbondout.npz')
assert_('time' in loaded)
assert_('results' in loaded)
def test_save(self, u, hydrogens, oxygens, nitrogens):
hbond = HBAC(
u,
hydrogens=hydrogens,
acceptors=oxygens,
donors=nitrogens,
bond_type='continuous',
sample_time=0.06,
)
hbond.run()
with tempdir.in_tempdir():
hbond.save_results('hbondout.npz')
loaded = np.load('hbondout.npz')
assert 'time' in loaded
assert 'results' in loaded
def test_save(self, u, hydrogens, oxygens, nitrogens, tmpdir):
hbond = HBAC(u,
hydrogens=hydrogens,
acceptors=oxygens,
donors=nitrogens,
bond_type='continuous',
sample_time=0.06,
)
hbond.run()
tmpfile = os.path.join(str(tmpdir), 'hbondout.npz')
hbond.save_results(tmpfile)
loaded = np.load(tmpfile)
assert 'time' in loaded
assert 'results' in loaded
def test_save(self):
hbond = HBAC(
self.u,
hydrogens=self.H,
acceptors=self.O,
donors=self.N,
bond_type='continuous',
sample_time=0.06,
)
hbond.run()
with tempdir.in_tempdir():
hbond.save_results('hbondout.npz')
loaded = np.load('hbondout.npz')
assert_('time' in loaded)
assert_('results' in loaded)
def test_save(self, u, hydrogens, oxygens, nitrogens, tmpdir):
hbond = HBAC(
u,
hydrogens=hydrogens,
acceptors=oxygens,
donors=nitrogens,
bond_type='continuous',
sample_time=0.06,
)
hbond.run()
tmpfile = os.path.join(str(tmpdir), 'hbondout.npz')
hbond.save_results(tmpfile)
loaded = np.load(tmpfile)
assert 'time' in loaded
assert 'results' in loaded
