def __init__(self, entries, comp_dict=None):
self._solid_entries = list()
self._ion_entries = list()
for entry in entries:
if entry.phase_type == "Solid":
self._solid_entries.append(entry)
elif entry.phase_type == "Ion":
self._ion_entries.append(entry)
else:
raise Exception("Incorrect Phase type - needs to be \
Pourbaix entry of phase type Ion/Solid")
if len(self._ion_entries) == 0:
raise Exception("No ion phase. Equilibrium between ion/solid "
"is required to make a Pourbaix Diagram")
self._unprocessed_entries = self._solid_entries + self._ion_entries
self._elt_comp = comp_dict
if comp_dict and len(comp_dict) > 1:
self._multielement = True
pbx_elements = set()
for comp in comp_dict.keys():
for el in [
el for el in ion_or_solid_comp_object(comp).elements
if el not in ["H", "O"]
]:
pbx_elements.add(el.symbol)
self.pourbaix_elements = pbx_elements
w = [comp_dict[key] for key in comp_dict]
A = []
for comp in comp_dict:
comp_obj = ion_or_solid_comp_object(comp)
Ai = []
for elt in self.pourbaix_elements:
Ai.append(comp_obj[elt])
A.append(Ai)
A = np.array(A).T.astype(float)
w = np.array(w)
A /= np.dot([a.sum() for a in A], w)
x = np.linalg.solve(A, w)
self._elt_comp = dict(zip(self.pourbaix_elements, x))
else:
self._multielement = False
self.pourbaix_elements = [
el.symbol for el in entries[0].composition.elements
if el.symbol not in ["H", "O"]
]
# TODO: document the physical meaning
# of ternary oxide of pbx diagrams in both modes
self._elt_comp = {self.pourbaix_elements[0]: 1.0}
self._make_pourbaix_diagram()
def __init__(self, entries, comp_dict=None):
self._solid_entries = list()
self._ion_entries = list()
for entry in entries:
if entry.phase_type == "Solid":
self._solid_entries.append(entry)
elif entry.phase_type == "Ion":
self._ion_entries.append(entry)
else:
raise Exception("Incorrect Phase type - needs to be \
Pourbaix entry of phase type Ion/Solid")
if len(self._ion_entries) == 0:
raise Exception("No ion phase. Equilibrium between ion/solid "
"is required to make a Pourbaix Diagram")
self._unprocessed_entries = self._solid_entries + self._ion_entries
self._elt_comp = comp_dict
if comp_dict and len(comp_dict) > 1:
self._multielement = True
pbx_elements = set()
for comp in comp_dict.keys():
for el in [el for el in
ion_or_solid_comp_object(comp).elements
if el not in ["H", "O"]]:
pbx_elements.add(el.symbol)
self.pourbaix_elements = pbx_elements
w = [comp_dict[key] for key in comp_dict]
A = []
for comp in comp_dict:
comp_obj = ion_or_solid_comp_object(comp)
Ai = []
for elt in self.pourbaix_elements:
Ai.append(comp_obj[elt])
A.append(Ai)
A = np.array(A).T.astype(float)
w = np.array(w)
A /= np.dot([a.sum() for a in A], w)
x = np.linalg.solve(A, w)
self._elt_comp = dict(zip(self.pourbaix_elements, x))
else:
self._multielement = False
self.pourbaix_elements = [el.symbol
for el in entries[0].composition.elements
if el.symbol not in ["H", "O"]]
# TODO: document the physical meaning
# of ternary oxide of pbx diagrams in both modes
self._elt_comp = {self.pourbaix_elements[0]: 1.0}
self._make_pourbaix_diagram()
def __init__(self, entries, comp_dict=None):
self._solid_entries = list()
self._ion_entries = list()
for entry in entries:
if entry.phase_type == "Solid":
self._solid_entries.append(entry)
elif entry.phase_type == "Ion":
self._ion_entries.append(entry)
else:
raise Exception("Incorrect Phase type - needs to be \
Pourbaix entry of phase type Ion/Solid")
self._unprocessed_entries = self._solid_entries + self._ion_entries
self._elt_comp = comp_dict
if comp_dict:
self._multielement = True
pbx_elements = set()
for comp in comp_dict.keys():
for el in [
el for el in ion_or_solid_comp_object(comp).elements
if el not in ["H", "O"]
]:
pbx_elements.add(el.symbol)
self.pourbaix_elements = pbx_elements
w = [comp_dict[key] for key in comp_dict]
A = []
for comp in comp_dict:
comp_obj = ion_or_solid_comp_object(comp)
Ai = []
for elt in self.pourbaix_elements:
Ai.append(comp_obj[elt])
A.append(Ai)
A = np.array(A).T.astype(float)
w = np.array(w)
A /= np.dot([a.sum() for a in A], w)
x = np.linalg.solve(A, w)
self._elt_comp = dict(zip(self.pourbaix_elements, x))
else:
self._multielement = False
self.pourbaix_elements = [
el.symbol for el in entries[0].composition.elements
if el.symbol not in ["H", "O"]
]
self._elt_comp = {self.pourbaix_elements[0]: 1.0}
self._make_pourbaixdiagram()
def __init__(self, entries, comp_dict=None):
self._solid_entries = list()
self._ion_entries = list()
for entry in entries:
if entry.phase_type == "Solid":
self._solid_entries.append(entry)
elif entry.phase_type == "Ion":
self._ion_entries.append(entry)
else:
raise Exception("Incorrect Phase type - needs to be \
Pourbaix entry of phase type Ion/Solid")
self._unprocessed_entries = self._solid_entries + self._ion_entries
self._elt_comp = comp_dict
if comp_dict:
self._multielement = True
pbx_elements = set()
for comp in comp_dict.keys():
for el in [el for el in
ion_or_solid_comp_object(comp).elements
if el not in ["H", "O"]]:
pbx_elements.add(el.symbol)
self.pourbaix_elements = pbx_elements
w = [comp_dict[key] for key in comp_dict]
A = []
for comp in comp_dict:
comp_obj = ion_or_solid_comp_object(comp)
Ai = []
for elt in self.pourbaix_elements:
Ai.append(comp_obj[elt])
A.append(Ai)
A = np.array(A).T.astype(float)
w = np.array(w)
A /= np.dot([a.sum() for a in A], w)
x = np.linalg.solve(A, w)
self._elt_comp = dict(zip(self.pourbaix_elements, x))
else:
self._multielement = False
self.pourbaix_elements = [el.symbol
for el in entries[0].composition.elements
if el.symbol not in ["H", "O"]]
self._elt_comp = {self.pourbaix_elements[0]: 1.0}
self._make_pourbaixdiagram()
