Add algorithm to calculate UB given bounds on the edge lengths of the unit cell, and a list of Q vectors.

[Dennis Mikkelson]

An algorithm wrapper is needed around the low-level static method, IndexingUtils::Find_UB() given min_d, max_d and Q vectors.

[Dennis Mikkelson]

In [14084]:

Adding algorithm that wraps low-level method to find
the UB matrix, given Q-vectors and bounds on the
lengths of the unit cell edges.
refs #3578

[Dennis Mikkelson]

In [14087]:

Updating CMakeLists to build new indexing
algorithms.
refs #3577 #3578 #3579 #3589

[Dennis Mikkelson]

In [14126]:

Added better error checking and error reporting
to FindUB algorithms.
refs #3577 #3578 #3579

[Dennis Mikkelson]

In [14156]:

Added method to do a fairly thorough "sanity check" on the UB
matrix to IndexingUtils::CheckUB(). Add code to use CheckUB()
to the FindUB_* and IndexPeaks algorithms, and to the low-level
IndexingUtils code that does most of the work.
Fixed seg fault found by Owen.
refs #3577 #3578 #3579 #3580

[Dennis Mikkelson]

In [14221]:

Changed name of FindUB_* algorithms to FindUB*
at Nick's request.
refs #3577 #3578 #3579

[Dennis Mikkelson]

In [14223]:

Updating CMakeLists to use new names FindUB*.
refs #3577 #3578 #3579

[Dennis Mikkelson]

In [14225]:

Removing FindUB_* algorithms after adding ones
with the new name FindUB*.
refs #3577 #3578 #3579

[Dennis Mikkelson]

In [14245]:

Added test for algorithm.
refs #3578

[Dennis Mikkelson]

In [14248]:

Added tests for algorithms to CMakeLists
Minor code reformatting.
refs #3577 #3578

[Dennis Mikkelson]

In [14267]:

Cleaned up documentation messages and made wiki docs.
refs #3577 #3578 #3579 #3580

[Janik Zikovsky]

Tested FindUBUsingMinMaxD, lattice looks good and is consistent.

# Basic parameters
filename = "TOPAZ_3131_event.nxs"
#Name of the workspaces to create
ws = "TOPAZ_3131"

# Load the original data
LoadEventNexus(Filename=filename,OutputWorkspace=ws)

# Convert to reciprocal space, in the sample frame
ConvertToDiffractionMDWorkspace(InputWorkspace=ws,OutputWorkspace=ws+'_MD',
		OutputDimensions='Q (sample frame)',LorentzCorrection='1')
		
# Find peaks
FindPeaksMD(InputWorkspace=ws+'_MD',MaxPeaks='50',OutputWorkspace=ws+'_peaks_minMaxD')
FindPeaksMD(InputWorkspace=ws+'_MD',MaxPeaks='50',OutputWorkspace=ws+'_peaks_lattice')
FindPeaksMD(InputWorkspace=ws+'_MD',MaxPeaks='3',OutputWorkspace=ws+'_peaks_indexed')

FindUBUsingMinMaxD(PeaksWorkspace=ws+'_peaks_minMaxD', MinD=4, MaxD=15)
IndexPeaks(PeaksWorkspace=ws+'_peaks_minMaxD')

FindUBUsingLatticeParameters(PeaksWorkspace=ws+'_peaks_lattice',a='10.3522',b='6.0768',c='4.7276',
		alpha='90',beta='90',gamma='90', NumInitial='20', Tolerance='0.12')
IndexPeaks(PeaksWorkspace=ws+'_peaks_lattice')

FindUBUsingIndexedPeaks(ws+'_peaks_indexed')

[Stuart Campbell]

This ticket has been transferred to github issue ​4425