def set(self,formula):
"""
This methods appends to or modifies the existing formula
Paramters:
----------
* formula is a dictionary: {'El':nu}
where 'El' is the atomic symbol or Z (integer)
and nu is the stoichiometric coefficient
Or formula is a string: 'Si O2' (see parse_formula)
Note nu = moles_of_El / mole_of_component
therefore nu may be fractional and are converted to
float even if passed as int
"""
#if type(formula) == types.StringType:
# formula = {formula:1.}
if type(formula) == types.StringType:
formula = parse_formula(formula)
if formula == None: return
for el,nu in formula.items():
if type(el) != types.StringType:
el = elements.symbol(el)
if el == None:
print "Error setting component formula"
return
el = el.title()
if el in self.formula.keys():
self.formula[el] = float(nu)
else:
self.formula.update({el:float(nu)})
self.update()
def set(self, formula):
"""
This methods appends to or modifies the existing formula
Paramters:
----------
* formula is a dictionary: {'El':nu}
where 'El' is the atomic symbol or Z (integer)
and nu is the stoichiometric coefficient
Or formula is a string: 'Si O2' (see parse_formula)
Note nu = moles_of_El / mole_of_component
therefore nu may be fractional and are converted to
float even if passed as int
"""
#if type(formula) == types.StringType:
# formula = {formula:1.}
if type(formula) == types.StringType:
formula = parse_formula(formula)
if formula == None: return
for el, nu in formula.items():
if type(el) != types.StringType:
el = elements.symbol(el)
if el == None:
print "Error setting component formula"
return
el = el.title()
if el in self.formula.keys():
self.formula[el] = float(nu)
else:
self.formula.update({el: float(nu)})
self.update()
def __getitem__(self,el):
"""
return stiochiometric coefficient of element
"""
if type(el) != types.StringType:
el = elements.symbol(el)
if el == None: 0.0
el = el.title()
if el in self.formula.keys():
return self.formula[el]
else:
return 0.0
def __getitem__(self, el):
"""
return stiochiometric coefficient of element
"""
if type(el) != types.StringType:
el = elements.symbol(el)
if el == None: 0.0
el = el.title()
if el in self.formula.keys():
return self.formula[el]
else:
return 0.0
def __setitem__(self,el,nu):
"""
set/add stioch of element
"""
if type(el) != types.StringType:
el = elements.symbol(el)
if el == None: return
el = el.title()
if el in self.formula.keys():
self.formula[el] = float(nu)
else:
self.formula.update({el:float(nu)})
self.update()
def __setitem__(self, el, nu):
"""
set/add stioch of element
"""
if type(el) != types.StringType:
el = elements.symbol(el)
if el == None: return
el = el.title()
if el in self.formula.keys():
self.formula[el] = float(nu)
else:
self.formula.update({el: float(nu)})
self.update()
def nuZ(self,el):
"""
return the stoichiometric coefficient
of the element given by Z (int or str)
"""
nu_tot = 0.0
if type(el) != types.StringType:
el = elements.symbol(el)
if el == None: return 0.0
el = el.title()
for (comp,nu) in self.comp:
if el in comp.formula.keys():
nu_tot = nu_tot + nu*comp.formula[el]
return nu_tot
def nuZ(self, el):
"""
return the stoichiometric coefficient
of the element given by Z (int or str)
"""
nu_tot = 0.0
if type(el) != types.StringType:
el = elements.symbol(el)
if el == None: return 0.0
el = el.title()
for (comp, nu) in self.comp:
if el in comp.formula.keys():
nu_tot = nu_tot + nu * comp.formula[el]
return nu_tot
def nuZ(self,el):
"""
return the stoichiometric coefficient
Paramters:
----------
* el is a string 'El' or integer Z
"""
if type(el) != types.StringType:
el = elements.symbol(el)
if el == None: return 0.0
el = el.title()
if el in self.formula.keys():
return self.formula[el]
else:
return 0.0
def nuZ(self, el):
"""
return the stoichiometric coefficient
Paramters:
----------
* el is a string 'El' or integer Z
"""
if type(el) != types.StringType:
el = elements.symbol(el)
if el == None: return 0.0
el = el.title()
if el in self.formula.keys():
return self.formula[el]
else:
return 0.0
