GetAtomicScatteringFactors
GetAtomicScatteringFactors[crystal,{h,k,l}]
returns an association between the chemical elements in crystal and the atomic form factor 
based on 
value corresponding to reflection hkl.
GetAtomicScatteringFactors[crystal,{h,k,l},λ]
returns an association between the chemical elements in crystal and the atomic form factor 
, where anomalous corrections are based on wavelength λ.
GetAtomicScatteringFactors[{X1,X2,…,Xn},{s1,s2,…,sk}]
returns an association between the n elements Xi and the atomic form factor 
, based on the k values of sj=[sin (θ) / λ]j.
GetAtomicScatteringFactors[{X1,X2,…,Xn},{s1,s2,…,sk},λ]
returns an association between the n elements Xi and the atomic form factor 
, based on the k values of sj=[sin (θ) / λ]j and where anomalous corrections are based on wavelength λ.
Details and Options
- Alternative names include atomic form factor or simply scattering factor.
- The function calculates
, but the corrections can be switched off or returned separately (se options below). - Note that when using a crystal label as input, the argument should be a single string. When entering chemical elements, the string symbols should be a list. All
values must also be contained in a list. - The function is essentially Listable with regards to reflections, i.e. one could exchange the syntax {h,k,l} with {{h1,k1,l1},{h2,k2,l2},…}.
- Dispersion corrections are applied by default. Options:
-
"DispersionCorrections" True whether to add corrections 
and 
"f0Source" "WaasmaierKirfel" source for coefficients that calculate 
"f1f2Source" "CromerLiberman" source for tables that interpolate values for 
and 
"IgnoreIonCharge" True ignore the charge of ions "SeparateCorrections" False whether to separate 
and 
- Available data sources are stored as Mathematica package files (.m) in $MaXrdPath ▶ Core ▶ Data ▶ AtomicScatteringFactor. For available sources, see the tutorial Applying crystal data or the options regarding sources below. Details on the valid ranges can be found in the tutorial page.
- When calling GetAtomicScatteringFactors, the function will automatically create associations with the global symbols MaXrd`Private`$f0 and MaXrd`Private`$f1f2 that store tabular data for calculating
and 
, respectively. When the function is called again, it searches these associations for previously imported data. - Entries with 'D' as chemical element (deuterium) will be replaced with hydrogen. The chemical formula will still contain deuterium.
