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SetUB v1

Summary

Set the UB matrix, given either lattice parametersand orientation vectors or the UB matrix elements

See Also

FindUBUsingFFT, FindUBUsingIndexedPeaks, FindUBUsingLatticeParameters

Properties

Name	Direction	Type	Default	Description
Workspace	InOut	Workspace	Mandatory	An input workspace.
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 (degrees)
beta	Input	number	90	Lattice parameter beta (degrees)
gamma	Input	number	90	Lattice parameter gamma(degrees)
u	Input	dbl list	1,0,0	Vector along k_i, when goniometer is at 0
v	Input	dbl list	0,1,0	In plane vector perpendicular to k_i, when goniometer is at 0
UB	Input	dbl list	0,0,0,0,0,0,0,0,0	UB Matrix
MDSampleNumber	Input	number	Optional	For an MD workspace, the sample number to wich to attach an oriented lattice (starting from 0). No number, or negative number, means that it will copy to all samples

Description

The algorithms will attach an OrientedLattice object to a sample in the workspace. For MD workspaces, you can select to which sample to attach it. If nothing entered, it will attach to all. If bad number is entered, it will attach to first sample.

If UB matrix elements are entered, lattice parameters and orientation vectors are ignored. The algorithm will throw an exception if the determinant is 0. If the UB matrix is all zeros (default), it will calculate it from lattice parameters and orientation vectors (MSlice and Horace style). The algorithm will throw an exception if u and v are collinear, or one of them is very small in magnitude.

Usage

# create a workspace (or you can load one)
ws = CreateSingleValuedWorkspace(5)

#set a UB matrix using the vector along k_i as 1,1,0, and the 0,0,1 vector in the horizontal plane
SetUB(ws, a=5, b=6, c=7, alpha=90, beta=90, gamma=90, u="1,1,0", v="0,0,1")

#check that it works
from numpy import array, array_str
mat = array(ws.sample().getOrientedLattice().getUB())
print("UB matrix")
print(array_str(mat, precision=3, suppress_small=True))

Output:

 UB matrix
 [[...     ...     0.143]
  [ 0.128 -0.128  ...   ]
  [ 0.154  0.107 ...   ]]

Categories: AlgorithmIndex | Crystal\UBMatrix

Source

C++ header: SetUB.h

C++ source: SetUB.cpp