\(\renewcommand\AA{\text{Å}}\)
X-ray scattering factor f0 calculations¶
periodictable.cromermann
¶
Cromer-Mann formula for calculating x-ray scattering factors.
- class periodictable.cromermann.CromerMannFormula(symbol, a, b, c)¶
Bases:
object
Cromer-Mann formula for x-ray scattering factors. Coefficient storage and evaluation.
Class data:
- stollimitfloat | Å-1
maximum sin(theta)/lambda for which the formula works
Attributes:
- symbolstring
symbol of an element
- a[float]
a-coefficients
- b[float]
b-coefficients
- cfloat
c-coefficient
Create a new instance of CromerMannFormula for specified element.
No return value
- atstol(stol)¶
Calculate x-ray scattering factors at specified sin(theta)/lambda
- stolfloat or [float] | Å-1
sin(theta)/lambda
Return float or numpy.array.
- stollimit = 6¶
- periodictable.cromermann.fxrayatq(symbol, Q, charge=None)¶
Return x-ray scattering factors of an element at a given Q.
- symbolstring
symbol of an element or ion, e.g., “Ca”, “Ca2+”
- Qfloat or [float] | Å-1
Q value
- chargeint
ion charge, overrides any valence suffixes such as “-”, “+”, “3+”.
Return float or numpy array.
- periodictable.cromermann.fxrayatstol(symbol, stol, charge=None)¶
Calculate x-ray scattering factors at specified sin(theta)/lambda
- symbolstring
symbol of an element or ion, e.g., “Ca”, “Ca2+”
- stolfloat or [float] | Å-1
sin(theta)/lambda
- chargeint
ion charge, overrides any valence suffixes such as “-”, “+”, “3+”.
Return float or numpy.array.
- periodictable.cromermann.getCMformula(symbol)¶
Obtain Cromer-Mann formula and coefficients for a specified element.
- symbolstring
symbol of an element
Return instance of CromerMannFormula.