def plot_pressure(self, temperature, output="phase.png", colourmap="viridis",
set_style="default"):
""" Plots a phase diagram as a function of pressure.
Parameters
----------
temperature : int (optional)
temperature
output : str (optional)
output filename
colourmap : str
colourmap for the plot
"""
plt.style.use(set_style)
p1 = ut.pressure(self.x, temperature)
p2 = ut.pressure(self.y, temperature)
temperature_label = str(temperature) + " K"
levels = ut.get_levels(self.z)
ticky = ut.get_ticks(self.ticks)
XLab = "$P_" + "{\mathrm{" + self.xlabel + "}}$" + " 298 K (bar)"
YLab = "$P_" + "{\mathrm{" + self.ylabel + "}}$" + " 298 K (bar)"
fig = plt.figure()
ax = fig.add_subplot(111)
CM = ax.contourf(p1, p2, self.z, levels=levels, cmap=colourmap)
ax.set_ylabel(YLab, fontsize=14)
ax.set_xlabel(XLab, fontsize=14)
ax.text(0.1, 0.95, temperature_label, fontsize=15, color="white",
horizontalalignment='center', verticalalignment='center',
transform=ax.transAxes)
ax.tick_params(labelsize=12)
cbar = fig.colorbar(CM, ticks=ticky, pad=0.1)
cbar.ax.set_yticklabels(self.labels)
plt.tight_layout()
plt.savefig(output, dpi=600)
plt.show()
def plot_mu_p(self,
temperature,
output="phase.png",
colourmap="viridis",
set_style="default"):
""" Plots a phase diagram with two sets of axis, one as a function of
chemical potential and the second is as a function of pressure.
Parameters
----------
temperature : int (optional)
temperature
output : str (optional)
output filename
colourmap : str
colourmap for the plot
"""
plt.style.use(set_style)
p1 = ut.pressure(self.x, temperature)
p2 = ut.pressure(self.y, temperature)
temperature_label = str(temperature) + " K"
levels = ut.get_levels(self.z)
ticky = ut.get_ticks(self.ticks)
X1Lab = "$\Delta \mu_{" + self.xlabel + "}$" + " (eV)"
Y1Lab = "$\Delta \mu_{" + self.ylabel + "}$" + " (eV)"
X2Lab = "$P_" + "{" + self.xlabel + "}$" + " 298 K (bar)"
Y2Lab = "$P_" + "{" + self.ylabel + "}$" + " 298 K (bar)"
fig = plt.figure(dpi=96, facecolor='#eeeeee', tight_layout=1)
ax = fig.add_subplot(121)
gs = gridspec.GridSpec(1, 2, width_ratios=[.95, .05])
ax, axR = plt.subplot(gs[0]), plt.subplot(gs[1])
CM = ax.contourf(self.x, self.y, self.z, levels=levels, cmap=colourmap)
ax.set_xlabel(X1Lab, fontsize=14)
ax.set_ylabel(Y1Lab, fontsize=14)
ax2 = ax.twinx()
ax2.set_ylim(p2[0], p2[-1])
ax2.set_ylabel(Y2Lab, fontsize=13)
ax3 = ax.twiny()
ax3.set_xlim(p1[0], p1[-1])
ax3.set_xlabel(X2Lab, fontsize=12)
ax.tick_params(labelsize=10)
ax2.tick_params(labelsize=10)
ax3.tick_params(labelsize=10)
ax.text(0.13,
0.95,
temperature_label,
fontsize=15,
color="white",
horizontalalignment='center',
verticalalignment='center',
transform=ax.transAxes)
cbar = fig.colorbar(CM, extend='both', cax=axR, ticks=ticky)
cbar.ax.set_yticklabels(self.labels)
axR.set_xlabel('$H_2O$ $nm^{-2}$', fontsize=12)
plt.savefig(output, dpi=600)
plt.show()
def plot_phase(self, temperature=None, xlabel=None, ylabel=None, output="phase.png",
colourmap="viridis", set_style="default", figsize=None, show_fig=True):
"""Plots a simple phase diagram as a function of chemical potential.
Parameters
----------
temperature: int (optional)
Temperature. Default=None
xlabel: str (optional)
Set a custom x-axis label. Default=None
ylabel: str (optional)
Set a custom y-axis label. Default=None
output: str (optional)
Output filename. Default='phase.png'
If output is set to `None`, no output is generated.
colourmap: str (optional)
Colourmap for the plot. Default='viridis'
figsize: tuple (optional)
Set a custom figure size. Default=None
show_fig: bool (optional)
Automatically display a figure. Default=True
If set to False the plot is returned as an object.
"""
if set_style:
plt.style.use(set_style)
levels = ut.get_levels(self.z)
ticky = ut.get_ticks(self.ticks)
temperature_label = str(temperature) + " K"
if xlabel:
XLab = xlabel
else:
XLab = "$\Delta \mu_{\mathrm{" + self.xlabel + "}}$" + " (eV)"
if ylabel:
YLab = ylabel
else:
YLab = "$\Delta \mu_{\mathrm{" + self.ylabel + "}}$" + " (eV)"
fig = plt.figure(figsize=figsize)
ax = fig.add_subplot(111)
CM = ax.contourf(self.x, self.y, self.z, levels=levels, cmap=colourmap)
ax.set_ylabel(YLab, fontsize=14)
ax.set_xlabel(XLab, fontsize=14)
if temperature:
ax.text(0.1, 0.95, temperature_label, fontsize=15, color="white",
horizontalalignment='center', verticalalignment='center',
transform=ax.transAxes)
ax.tick_params(labelsize=12)
cbar = fig.colorbar(CM, ticks=ticky, pad=0.1)
cbar.ax.set_yticklabels(self.labels)
plt.tight_layout()
if output:
plt.savefig(output, dpi=600)
if show_fig:
plt.show()
else:
return ax
def test_get_levels(self):
X = np.arange(5)
levels = ut.get_levels(X)
expected = np.array([-1, 0, 1, 2, 3, 4])
assert np.array_equal(levels, expected)