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FindUBFromScatteringPlane v1¶
Summary¶
Properties¶
Name |
Direction |
Type |
Default |
Description |
|---|---|---|---|---|
Vector1 |
Input |
dbl list |
Mandatory |
First vector in the scattering plane in reciprocal lattice units - i.e. H,K,L |
Vector2 |
Input |
dbl list |
Mandatory |
Second vector in the scattering plane in reciprocal lattice units - i.e. H,K,L |
PeaksWorkspace |
Input |
IPeaksWorkspace |
Mandatory |
PeaksWorkspace with 1 peak in the scattering plane, if more than 1 peak is providedthe first peak in the Workspace is chosen |
a |
Input |
number |
1 |
Lattice Parameter a |
b |
Input |
number |
1 |
Lattice Parameter b |
c |
Input |
number |
1 |
Lattice Parameter c |
alpha |
Input |
number |
90 |
Lattice Parameter alpha |
beta |
Input |
number |
90 |
Lattice Parameter beta |
gamma |
Input |
number |
90 |
Lattice Parameter gamma |
Description¶
Given 2 vectors defining a scattering plane, 1 peak and lattice parameters this algorithm calculates a UB matrix that best maps the Qs calculated from hkl and Qs measured. Angle is found by minimising the norm(qsample_predicted-qsample_observed). The order of the two input vectors dictates the sign of the orthogonal direction produced by the cross-product - however the resulting UB matrices are equivalent
Usage¶
Example:
inst_ws = LoadEmptyInstrument(Filename="SXD_Definition.xml", OutputWorkspace="empty_SXD")
peaks1 = CreatePeaksWorkspace(InstrumentWorkspace=inst_ws, NumberOfPeaks=0, OutputWorkspace="peaks1")
SetUB(peaks1, u=[1, -0.83, 0], v=[0.8, 1, 0], a=5.4, b=5.4, c=5.4, alpha=90, beta=90, gamma=90)
AddPeakHKL(peaks1, [2, 2, 0])
ClearUB(peaks1)
FindUBFromScatteringPlane(Vector1=[1, -1, 0], Vector2=[1, 1, 0], a=5.4, b=5.4, c=5.4, alpha=90, beta=90, gamma=90, PeaksWorkspace=peaks1)
print(np.round(peaks1.sample().getOrientedLattice().getUB(),4))
Output:
[[ 0.1183 0.1425 -0. ]
[ 0. 0. 0.1852]
[ 0.1425 -0.1183 0. ]]
Categories: AlgorithmIndex | Crystal\UBMatrix
Source¶
Python: FindUBFromScatteringPlane.py