Create a CalculatePeakHKL algorithm

[Nick Draper]

This will take a peak workspace with a valid UB matrix and calculate HKL values for all peaks.

Options:

• Bool Overwrite exsitng values
• Bool Allow fractional peaks

[Owen Arnold]

We should just be able to take peak positions QLab and convert to HKL using the UB matrix. We will not perform any truncation. All peaks will be indexed in this manner.

[Owen Arnold]

It might be possible to do this without creating a new algorithm. IndexPeaks has a property called RoundHKL, if set to False, it should provide non-integer HKL values...I'll need to try this out.

[Owen Arnold]

We'll need to do this as a separate algorithm, because we don't want to optimise the UBmatrix as part of the indexing, and IndexPeaks always tries this optimisation. However, we should use the utilities used in Index Peaks, namely those from MantidGeometry/Crystal/IndexingUtils.h

[Owen Arnold]

refs #6753. Alg prototype.

Changeset: a86e736c87b6cfb705c728ed75597984d0669bf5

[Owen Arnold]

refs #6753. Index peaks.

Changeset: 99de9255e7be3413320991937a7c9861b015b466

[Owen Arnold]

refs #6753. Calculation corrections.

Changeset: 00db11fe1c29e45cbe4e500ebd06171fae5957b0

[Owen Arnold]

refs #6753. Alg prototype.

Changeset: a86e736c87b6cfb705c728ed75597984d0669bf5

[Owen Arnold]

refs #6753. Index peaks.

Changeset: 99de9255e7be3413320991937a7c9861b015b466

[Owen Arnold]

refs #6753. Calculation corrections.

Changeset: 00db11fe1c29e45cbe4e500ebd06171fae5957b0

[Owen Arnold]

refs #6753. Signature changed.

Changeset: 68aeef56eddd140d36cd849648b981898889b3e2

[Owen Arnold]

refs #6753. Fix warnings.

Changeset: e19f4a61a852958e3594f2a0391b57834a82a8e1

[Owen Arnold]

Tester: The following compares results of peak indexing using this new algorithm against IndexPeaks. Note that CalculatePeaksHKL does not perform any UB optimisation, unlike IndexPeaks. This is why IndexPeaks is run first in the script below (before the workspace (sample included) is cloned.

However, running the following, you should find that the Miller indices calculated via each algorithm (above) give the same results within the default tolerance. The script below does this. The data file is in the system test data directory.

ws = "TOPAZ_3132"
filename = ws+"_event.nxs"
LoadEventNexus(Filename=filename,OutputWorkspace=ws,FilterByTofMin='3000',FilterByTofMax='16000')

# Convert to Q space
ConvertToDiffractionMDWorkspace(InputWorkspace=ws,OutputWorkspace=ws+'_MD2',LorentzCorrection='0',
        OutputDimensions='Q (lab frame)', SplitInto='2',SplitThreshold='150')
# Find peaks
FindPeaksMD(InputWorkspace=ws+'_MD2',MaxPeaks='100',OutputWorkspace=ws+'_peaksLattice')
# 3d integration to centroid peaks
CentroidPeaksMD(InputWorkspace=ws+'_MD2',CoordinatesToUse='Q (lab frame)',
        PeakRadius='0.12',PeaksWorkspace=ws+'_peaksLattice',OutputWorkspace=ws+'_peaksLattice')
# Find the UB matrix using the peaks and known lattice parameters
FindUBUsingLatticeParameters(PeaksWorkspace=ws+'_peaksLattice',a='10.3522',b='6.0768',c='4.7276',
                alpha='90',beta='90',gamma='90', NumInitial='20', Tolerance='0.12')
# And index to HKL            
IndexPeaks(PeaksWorkspace=ws+'_peaksLattice', Tolerance='0.12', RoundHKLs=False)
cloned = CloneWorkspace(InputWorkspace=ws+'_peaksLattice')
CalculatePeaksHKL(PeaksWorkspace=cloned, OverWrite=True)
Diff = DiffPeaksWorkspaces(LHSWorkspace = ws+'_peaksLattice', RHSWorkspace=cloned)



# -- Should print zero Rows -- #

print Diff.rowCount()

Tester: Also, if this ticket passes, please inform the owner of #6754 that work can commence on this ticket.

[Owen Arnold]

refs #6753. Fix warning.

Changeset: e1e1260f808431696c5b1f4e3a4269ca27cf0a09

[Owen Arnold]

refs #6753. Wiki docs.

Changeset: fa65446e734c508d0e9244ab259d5987b8354381

[Owen Arnold]

refs #6753. Signature changed.

Changeset: 68aeef56eddd140d36cd849648b981898889b3e2

[Owen Arnold]

refs #6753. Fix warnings.

Changeset: e19f4a61a852958e3594f2a0391b57834a82a8e1

[Owen Arnold]

refs #6753. Fix warning.

Changeset: e1e1260f808431696c5b1f4e3a4269ca27cf0a09

[Owen Arnold]

refs #6753. Wiki docs.

Changeset: fa65446e734c508d0e9244ab259d5987b8354381

[Owen Arnold]

refs #6753. Alg prototype.

Changeset: a86e736c87b6cfb705c728ed75597984d0669bf5

[Owen Arnold]

refs #6753. Index peaks.

Changeset: 99de9255e7be3413320991937a7c9861b015b466

[Owen Arnold]

refs #6753. Calculation corrections.

Changeset: 00db11fe1c29e45cbe4e500ebd06171fae5957b0

[Owen Arnold]

refs #6753. Signature changed.

Changeset: 68aeef56eddd140d36cd849648b981898889b3e2

[Owen Arnold]

refs #6753. Fix warnings.

Changeset: e19f4a61a852958e3594f2a0391b57834a82a8e1

[Owen Arnold]

refs #6753. Fix warning.

Changeset: e1e1260f808431696c5b1f4e3a4269ca27cf0a09

[Owen Arnold]

refs #6753. Wiki docs.

Changeset: fa65446e734c508d0e9244ab259d5987b8354381

[Andrei Savici]

Works as described. But for the proposed test, IndexPeaks does not perform optimization either. That happens only when peaks come from multiple runs

[Owen Arnold]

refs #6753. Alg prototype.

Changeset: a86e736c87b6cfb705c728ed75597984d0669bf5

[Owen Arnold]

refs #6753. Index peaks.

Changeset: 99de9255e7be3413320991937a7c9861b015b466

[Owen Arnold]

refs #6753. Calculation corrections.

Changeset: 00db11fe1c29e45cbe4e500ebd06171fae5957b0

[Owen Arnold]

refs #6753. Signature changed.

Changeset: 68aeef56eddd140d36cd849648b981898889b3e2

[Owen Arnold]

refs #6753. Fix warnings.

Changeset: e19f4a61a852958e3594f2a0391b57834a82a8e1

[Owen Arnold]

refs #6753. Fix warning.

Changeset: e1e1260f808431696c5b1f4e3a4269ca27cf0a09

[Owen Arnold]

refs #6753. Wiki docs.

Changeset: fa65446e734c508d0e9244ab259d5987b8354381

[Owen Arnold]

refs #6753. Alg prototype.

Changeset: a86e736c87b6cfb705c728ed75597984d0669bf5

[Owen Arnold]

refs #6753. Index peaks.

Changeset: 99de9255e7be3413320991937a7c9861b015b466

[Owen Arnold]

refs #6753. Calculation corrections.

Changeset: 00db11fe1c29e45cbe4e500ebd06171fae5957b0

[Owen Arnold]

refs #6753. Signature changed.

Changeset: 68aeef56eddd140d36cd849648b981898889b3e2

[Owen Arnold]

refs #6753. Fix warnings.

Changeset: e19f4a61a852958e3594f2a0391b57834a82a8e1

[Owen Arnold]

refs #6753. Fix warning.

Changeset: e1e1260f808431696c5b1f4e3a4269ca27cf0a09

[Owen Arnold]

refs #6753. Wiki docs.

Changeset: fa65446e734c508d0e9244ab259d5987b8354381

[Owen Arnold]

refs #6753. Alg prototype.

Changeset: a86e736c87b6cfb705c728ed75597984d0669bf5

[Owen Arnold]

refs #6753. Index peaks.

Changeset: 99de9255e7be3413320991937a7c9861b015b466

[Owen Arnold]

refs #6753. Calculation corrections.

Changeset: 00db11fe1c29e45cbe4e500ebd06171fae5957b0

[Owen Arnold]

refs #6753. Signature changed.

Changeset: 68aeef56eddd140d36cd849648b981898889b3e2

[Owen Arnold]

refs #6753. Fix warnings.

Changeset: e19f4a61a852958e3594f2a0391b57834a82a8e1

[Owen Arnold]

refs #6753. Fix warning.

Changeset: e1e1260f808431696c5b1f4e3a4269ca27cf0a09

[Owen Arnold]

refs #6753. Wiki docs.

Changeset: fa65446e734c508d0e9244ab259d5987b8354381

[Owen Arnold]

refs #6753. Alg prototype.

Changeset: a86e736c87b6cfb705c728ed75597984d0669bf5

[Owen Arnold]

refs #6753. Index peaks.

Changeset: 99de9255e7be3413320991937a7c9861b015b466

[Owen Arnold]

refs #6753. Calculation corrections.

Changeset: 00db11fe1c29e45cbe4e500ebd06171fae5957b0

[Owen Arnold]

refs #6753. Signature changed.

Changeset: 68aeef56eddd140d36cd849648b981898889b3e2

[Owen Arnold]

refs #6753. Fix warnings.

Changeset: e19f4a61a852958e3594f2a0391b57834a82a8e1

[Owen Arnold]

refs #6753. Fix warning.

Changeset: e1e1260f808431696c5b1f4e3a4269ca27cf0a09

[Owen Arnold]

refs #6753. Wiki docs.

Changeset: fa65446e734c508d0e9244ab259d5987b8354381

[Stuart Campbell]

This ticket has been transferred to github issue ​7599