Simulate X-ray Scattering Signal
버전 1.0.0.0 (66.6 KB) 작성자:
Adi Natan
Simulate angle integrated X-ray Scattering Signals (monochromatic beam) of a polyatomic given its atoms names and positions
SimulateScatteringSignal
Simulate angle-integrated X-ray Scattering Signals (monochromatic beam) of a polyatomic given its atoms names and positions
Inputs:
- Ekev - the X-ray photon energy in KeV (scalar)
- Name - the names of the atoms in the polyatomic (cell array or chars)
- xyz - the (x,y,z) positions of each atom in angstrom (nx3 matrix)
Outputs:
- out - A Matlab structure that contains the following:
- out.q - the scattering vector.
- out.S0 - the total angle avg scattering signal of the molecule (S_0(q))
- out.pair - the angle avg scattering signal of each atomic pair
- out.f0 - the atomic form factor of each atom (f0(q)).
- out.fafb - the form factor of each atom pair (fa(q)*fb(q)).
- out.Rab - the atom pair distances norm(R_a-R_b).
- out.pairlabels - the atom pair names.
for example:
Ekev = 9;
Name = {'C';'I';'I';'H';'H'};
xyz = [ 0.142149937 -0.113392611 -0.010383833 %C
1.804868889 -1.135903532 0.001393572 %I1
-1.821501675 -1.141064312 -0.001561729 %I2
0.191382262 0.584389635 0.898176095 %H1
-0.052475117 0.636542526 -0.844064941]; %H2
out = SSSpolyatomic(Ekev,Name,xyz)
인용 양식
Adi Natan (2024). Simulate X-ray Scattering Signal (https://github.com/adinatan/SimulateScatteringSignal/releases/tag/1.0.0.0), GitHub. 검색됨 .
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