def pourbaix_plot_data(self, limits=None):
"""
Get data required to plot Pourbaix diagram.
Args:
limits: 2D list containing limits of the Pourbaix diagram
of the form [[xlo, xhi], [ylo, yhi]]
Returns:
stable_entries, unstable_entries
stable_entries: dict of lines. The keys are Pourbaix Entries, and
lines are in the form of a list
unstable_entries: list of unstable entries
"""
analyzer = PourbaixAnalyzer(self._pd)
self._analyzer = analyzer
if limits:
analyzer.chempot_limits = limits
chempot_ranges = analyzer.get_chempot_range_map(limits)
self.chempot_ranges = chempot_ranges
stable_entries_list = collections.defaultdict(list)
for entry in chempot_ranges:
for line in chempot_ranges[entry]:
x = [line.coords[0][0], line.coords[1][0]]
y = [line.coords[0][1], line.coords[1][1]]
coords = [x, y]
stable_entries_list[entry].append(coords)
unstable_entries_list = [entry for entry in self._pd.all_entries
if entry not in self._pd.stable_entries]
return stable_entries_list, unstable_entries_list
def pourbaix_plot_data(self, limits=None):
"""
Get data required to plot Pourbaix diagram.
Args:
limits: 2D list containing limits of the Pourbaix diagram
of the form [[xlo, xhi], [ylo, yhi]]
Returns:
stable_entries, unstable_entries
stable_entries: dict of lines. The keys are Pourbaix Entries, and
lines are in the form of a list
unstable_entries: list of unstable entries
"""
analyzer = PourbaixAnalyzer(self._pd)
self._analyzer = analyzer
if limits:
analyzer.chempot_limits = limits
chempot_ranges = analyzer.get_chempot_range_map(limits)
self.chempot_ranges = chempot_ranges
stable_entries_list = collections.defaultdict(list)
for entry in chempot_ranges:
for line in chempot_ranges[entry]:
x = [line.coords[0][0], line.coords[1][0]]
y = [line.coords[0][1], line.coords[1][1]]
coords = [x, y]
stable_entries_list[entry].append(coords)
unstable_entries_list = [entry for entry in self._pd.all_entries
if entry not in self._pd.stable_entries]
return stable_entries_list, unstable_entries_list
def pourbaix_plot_data(element1,element2,mat_co_1,limits=None):
"""
Get stable/unstable species required to plot Pourbaix diagram.
Args:
limits: 2D list containing limits of the Pourbaix diagram
of the form [[xlo, xhi], [ylo, yhi]]
Returns:
stable_entries, unstable_entries
stable_entries: dict of lines. The keys are Pourbaix Entries, and
lines are in the form of a list
unstable_entries: list of unstable entries
"""
entries= pd_entries(element1,element2)
pourbaix = PourbaixDiagram(entries, {element1: mat_co_1, element2: 1- mat_co_1})
pd = pourbaix
analyzer = PourbaixAnalyzer(pd)
# self._analyzer = analyzer
if limits:
analyzer.chempot_limits = limits
chempot_ranges = analyzer.get_chempot_range_map(limits)
# self.chempot_ranges = chempot_ranges
stable_entries_list = collections.defaultdict(list)
for entry in chempot_ranges:
for line in chempot_ranges[entry]:
x = [line.coords[0][0], line.coords[1][0]]
y = [line.coords[0][1], line.coords[1][1]]
coords = [x, y]
stable_entries_list[entry].append(coords)
unstable_entries_list = [entry for entry in pd.all_entries
if entry not in pd.stable_entries]
stable_entries_aq = []
stable_entries_solid = []
for entry in entries:
entry_kj_per_mol = entry.energy * 96.4853
if entry.phase_type == "Ion":
stable_entries_aq.append([entry.name,entry_kj_per_mol])
else:
stable_entries_solid.append([entry.name,entry_kj_per_mol])
return stable_entries_list, unstable_entries_list, stable_entries_aq, stable_entries_solid
