def test_nounit():
'''Test no unit error'''
dataset = load_benzene()
dhdl = extract_dHdl(dataset['data']['Coulomb'][0], 310)
dhdl.attrs.pop('energy_unit', None)
with pytest.raises(TypeError):
to_kT(dhdl)
def test_noT():
'''Test no temperature error'''
dataset = load_benzene()
dhdl = extract_dHdl(dataset['data']['Coulomb'][0], 310)
dhdl.attrs.pop('temperature', None)
with pytest.raises(TypeError):
to_kT(dhdl)
def test_unknown2kt(self, dhdl):
dhdl.attrs['energy_unit'] = 'ddd'
with pytest.raises(ValueError):
to_kT(dhdl)
def test_kcal2kt_number(self, dhdl):
dhdl.attrs['energy_unit'] = 'kcal/mol'
new_dhdl = to_kT(dhdl)
assert 21.0 == pytest.approx(new_dhdl.iloc[0, 0], 0.1)
def test_kcal2kt_unit(self, dhdl):
dhdl.attrs['energy_unit'] = 'kcal/mol'
new_dhdl = to_kT(dhdl)
assert new_dhdl.attrs['energy_unit'] == 'kT'
def test_kt2kt_unit(self, dhdl):
new_dhdl = to_kT(dhdl)
assert new_dhdl.attrs['energy_unit'] == 'kT'
def test_kt2kt_number(self, dhdl):
new_dhdl = to_kT(dhdl)
assert 12.9 == pytest.approx(new_dhdl.iloc[0, 0], 0.1)
def test_setT():
'''Test setting temperature.'''
df = pd.DataFrame(data={'col1': [1, 2]})
df.attrs = {'temperature': 300, 'energy_unit': 'kT'}
new = to_kT(df, 310)
assert new.attrs['temperature'] == 310
