def test_add_line(self):
""" Test the line can be add to canvas correctly.
"""
canvas = EPCanvas()
l1 = ElementaryLine([0.0, 1.2, 0.6])
canvas.add_line(l1)
# Add repeat line, exception raises.
self.assertRaises(ValueError, canvas.add_line, l1)
plt.close(canvas.figure)
def test_add_lines(self):
canvas = EPCanvas()
l1 = ElementaryLine([0.0, 1.2, 0.6])
l2 = ElementaryLine([0.0, 1.0, 0.8])
canvas.add_lines([l1, l2])
canvas.lines = []
self.assertRaises(ValueError, canvas.add_lines, [l1, l1])
plt.close(canvas.figure)
def test_contains(self):
canvas = EPCanvas()
l1 = ElementaryLine([0.0, 1.2, 0.6])
l2 = ElementaryLine([0.0, 1.0, 0.8])
chain = EPChain([l1])
canvas.add_chain(chain)
self.assertTrue(l1 in canvas)
self.assertTrue(chain in canvas)
self.assertFalse(l2 in canvas)
plt.close(canvas.figure)
def test_add_energy_annotations(self):
""" Make sure the energy annotations can be added correctly.
"""
canvas = EPCanvas()
line = ElementaryLine([0.0, 1.3, 0.8])
canvas.add_lines([line])
canvas.add_energy_annotations(line)
plt.close(canvas.figure)
def test_add_vertical_auxiliary_line(self):
""" Make sure the vertical line can be added without exceptions.
"""
canvas = EPCanvas()
line = ElementaryLine([0.0, 1.3, 0.8])
canvas.add_lines([line])
canvas.add_vertical_auxiliary_lines(line)
plt.close(canvas.figure)
def test_draw(self):
""" Make sure the lines can be added without exceptions.
"""
canvas = EPCanvas()
line = ElementaryLine([0.0, 1.3, 0.8])
canvas.add_lines([line])
canvas.draw()
plt.close(canvas.figure)
def test_add_chain(self):
""" Test energy profile chain can be added correctly to canvas.
"""
canvas = EPCanvas()
self.assertFalse(canvas.lines)
self.assertFalse(canvas.chains)
l1 = ElementaryLine([0.0, 1.2, 0.6])
l2 = ElementaryLine([0.0, 1.0, 0.8])
chain = EPChain([l1, l2])
canvas.add_chain(chain)
self.assertEqual(len(canvas.lines), 2)
for l in canvas.lines:
self.assertTrue(isinstance(l, ElementaryLine))
self.assertEqual(len(canvas.chains), 1)
self.assertTrue(isinstance(canvas.chains[0], EPChain))
# Exception is expected if add the chain again.
self.assertRaises(ValueError, canvas.add_chain, chain)
plt.close(canvas.figure)
def test_add_species_annotations(self):
""" Make sure the species annotations can be added without exceptions.
"""
canvas = EPCanvas()
line = ElementaryLine(
[0.0, 1.3, 0.8],
rxn_equation="CO_b + O_b <-> CO-O_2b -> CO2_g + 2*_b")
canvas.add_lines([line])
canvas.add_species_annotations(line)
plt.close(canvas.figure)
def test_add_all_horizontal_auxiliary_lines(self):
""" Make sure we can add all horizontal auxiliary lines to canvas.
"""
canvas = EPCanvas()
l1 = ElementaryLine([0.0, 1.2, 0.6])
l2 = ElementaryLine([0.0, 1.0, 0.8])
canvas.add_lines([l1, l2])
canvas.add_all_horizontal_auxiliary_lines()
plt.close(canvas.figure)
def test_construction_and_query(self):
""" Test we can construct ElementaryLine object correctly.
"""
canvas = EPCanvas(margin_ratio=0.2)
self.assertEqual(canvas.margin_ratio, 0.2)
self.assertIsNone(canvas.figsize)
self.assertIsNone(canvas.dpi)
self.assertIsNone(canvas.facecolor)
self.assertIsNone(canvas.edgecolor)
self.assertListEqual(canvas.lines, [])
self.assertListEqual(canvas.shadow_lines, [])
self.assertTrue(canvas.figure)
self.assertTrue(canvas.axes)
# Check invalid reaction equation.
self.assertRaises(ValueError, EPCanvas, margin_ratio=-0.1)
plt.close(canvas.figure)
shadow_color=locs["shadow_color"])
lines.append(line)
chain = EPChain(lines)
chain.translate(initial_x, "x")
chain.translate(initial_y, "y")
chains.append(chain)
# Export data.
filename = "data_{}.csv".format(idx)
chain.export(filename)
print("INFO: write data for chain_{} to {}".format(idx, filename))
# Create energy profile canvas.
figsize = locs.get("figsize", (30, 20))
dpi = locs.get("dpi", 50)
canvas = EPCanvas(figsize=figsize, dpi=dpi)
# Add chains to canvas.
canvas.add_chains(chains)
canvas.draw()
print("INFO: drawing in canvas")
if locs["display_mode"] == "save":
canvas.figure.savefig("multiple_energy_profile.png")
print("INFO: energy profile is plotted in multiple_energy_profile.png")
else:
canvas.figure.show()
peak_width=peak_width,
color=color,
shadow_depth=locs["shadow_depth"],
shadow_color=locs["shadow_color"])
lines.append(line)
chain = EPChain(lines)
chain.translate(initial_y, "y")
chains.append(chain)
# Export data.
filename = "data_{}.csv".format(idx)
chain.export(filename)
print("Write data for chain_{} to {}...".format(idx, filename))
# Create energy profile canvas.
canvas = EPCanvas()
# Add chains to canvas.
canvas.add_chains(chains)
canvas.draw()
print("Drawing in canvas...")
if locs["display_mode"] == "save":
canvas.figure.savefig("multiple_energy_profile.png")
else:
canvas.figure.show()