def init_energy(self,):
"""
Change the incident energy of the calc
get fp,fpp from ifeffit for index of refraction calcs
"""
if len(self.fp) != self.nelem:
self.fp = num.zeros(self.nelem, dtype=num.double)
self.fpp = num.zeros(self.nelem, dtype=num.double)
self.amu = num.zeros(self.nelem, dtype=num.double)
self._init_ptr = True
energy = self.calc_params[0]
for j in range(self.nelem):
en = [energy, energy + 1.]
self.iff.put_array('calc.en',en)
cmd = 'f1f2(energy=calc.en,z=%i)' % self.elem_z[j]
self.iff.ifeffit(cmd)
fp = self.iff.get_array('calc.f1')
fpp = self.iff.get_array('calc.f2')
#
self.fp[j] = fp[0]
self.fpp[j] = fpp[0]
self.amu[j] = elements.amu(self.elem_z[j])
self._init_en = False
def init_energy(self, ):
"""
Change the incident energy of the calc
get fp,fpp from ifeffit for index of refraction calcs
"""
if len(self.fp) != self.nelem:
self.fp = num.zeros(self.nelem, dtype=num.double)
self.fpp = num.zeros(self.nelem, dtype=num.double)
self.amu = num.zeros(self.nelem, dtype=num.double)
self._init_ptr = True
energy = self.calc_params[0]
for j in range(self.nelem):
en = [energy, energy + 1.]
self.iff.put_array('calc.en', en)
cmd = 'f1f2(energy=calc.en,z=%i)' % self.elem_z[j]
self.iff.ifeffit(cmd)
fp = self.iff.get_array('calc.f1')
fpp = self.iff.get_array('calc.f2')
#
self.fp[j] = fp[0]
self.fpp[j] = fpp[0]
self.amu[j] = elements.amu(self.elem_z[j])
self._init_en = False
def _calc_mw(self,):
"""
compute molecular wieght (g/mole)
"""
mw = 0.0
for el in self.formula.keys():
nu = self.formula[el]
aw = elements.amu(el)
mw = mw + nu*aw
self.mw = mw
def _calc_mw(self, ):
"""
compute molecular wieght (g/mole)
"""
mw = 0.0
for el in self.formula.keys():
nu = self.formula[el]
aw = elements.amu(el)
mw = mw + nu * aw
self.mw = mw
def element_mass_fraction(f,el):
"""
Compute the mass fraction of an element in a species
(multiply by 100 for wt%, 1e6 for ppm and 1e9 for ppb)
Parameters
----------
* f is a species or component instance (or string - see parse_formula)
* el is a a string, e.g. 'Al', 'As' etc..
"""
if type(f) == types.StringType:
f = parse_formula(f)
f = Species(formula=f)
nu = f.nuZ(el)
if nu == 0: return 0.
aw = elements.amu(el)
frac = nu*aw/f.mw
return frac
def element_mass_fraction(f, el):
"""
Compute the mass fraction of an element in a species
(multiply by 100 for wt%, 1e6 for ppm and 1e9 for ppb)
Parameters
----------
* f is a species or component instance (or string - see parse_formula)
* el is a a string, e.g. 'Al', 'As' etc..
"""
if type(f) == types.StringType:
f = parse_formula(f)
f = Species(formula=f)
nu = f.nuZ(el)
if nu == 0: return 0.
aw = elements.amu(el)
frac = nu * aw / f.mw
return frac
