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