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 chemical_potential_2(self):
bulk = data.ReferenceDataSet(cation=1,
anion=2,
energy=-100.00,
funits=1)
phase_1 = data.DataSet(cation=10,
x=0,
y=10,
energy=-90.0,
label="Periclase")
phase_2 = data.DataSet(cation=10,
x=0,
y=10,
energy=-100.0,
label="Periclase")
ref = {'Range': [-3, 2], 'Label': 'test'}
calculated = bulk_mu_vs_mu.calculate([phase_1, phase_2], bulk, ref,
ref, -10, -10)
p1 = ut.pressure(calculated.x, 298)
ax = calculated.plot_pressure(298)
assert_almost_equal(p1, ax.lines[0].get_xydata().T[0])
def test_pressure(self):
a = ut.pressure(1, 1)
expected = 5267.59
assert_almost_equal(a, expected, decimal=2)