def test_plot_dF_state_unknown(self, estimaters):
with pytest.raises(ValueError):
fig = plot_dF_state(estimaters, units='ddd')
def test_plot_dF_state():
'''Just test if the plot runs'''
bz = load_benzene().data
u_nk_coul = pd.concat([extract_u_nk(xvg, T=300) for xvg in bz['Coulomb']])
dHdl_coul = pd.concat([extract_dHdl(xvg, T=300) for xvg in bz['Coulomb']])
u_nk_vdw = pd.concat([extract_u_nk(xvg, T=300) for xvg in bz['VDW']])
dHdl_vdw = pd.concat([extract_dHdl(xvg, T=300) for xvg in bz['VDW']])
ti_coul = TI().fit(dHdl_coul)
ti_vdw = TI().fit(dHdl_vdw)
bar_coul = BAR().fit(u_nk_coul)
bar_vdw = BAR().fit(u_nk_vdw)
mbar_coul = MBAR().fit(u_nk_coul)
mbar_vdw = MBAR().fit(u_nk_vdw)
dhdl_data = [
(ti_coul, ti_vdw),
(bar_coul, bar_vdw),
(mbar_coul, mbar_vdw),
]
fig = plot_dF_state(dhdl_data, orientation='portrait')
assert isinstance(fig, matplotlib.figure.Figure)
fig = plot_dF_state(dhdl_data, orientation='landscape')
assert isinstance(fig, matplotlib.figure.Figure)
fig = plot_dF_state(dhdl_data, labels=['MBAR', 'TI', 'BAR'])
assert isinstance(fig, matplotlib.figure.Figure)
with pytest.raises(ValueError):
fig = plot_dF_state(dhdl_data, labels=[
'MBAR',
'TI',
])
fig = plot_dF_state(dhdl_data, colors=['#C45AEC', '#33CC33', '#F87431'])
assert isinstance(fig, matplotlib.figure.Figure)
with pytest.raises(ValueError):
fig = plot_dF_state(dhdl_data, colors=['#C45AEC', '#33CC33'])
with pytest.raises(NameError):
fig = plot_dF_state(dhdl_data, orientation='xxx')
fig = plot_dF_state(ti_coul, orientation='landscape')
assert isinstance(fig, matplotlib.figure.Figure)
fig = plot_dF_state(ti_coul, orientation='portrait')
assert isinstance(fig, matplotlib.figure.Figure)
fig = plot_dF_state([ti_coul, bar_coul])
assert isinstance(fig, matplotlib.figure.Figure)
fig = plot_dF_state([(ti_coul, ti_vdw)])
assert isinstance(fig, matplotlib.figure.Figure)
def test_plot_dF_state_kcal(self, estimaters):
fig = plot_dF_state(estimaters, units='kcal/mol')
assert isinstance(fig, matplotlib.figure.Figure)
plt.close(fig)