Ticket #4835 (closed: fixed)

Opened 9 years ago

Last modified 5 years ago

PeakIntegration change

Reported by: Vickie Lynch Owned by: Vickie Lynch
Priority: major Milestone: Release 2.1.1
Component: Mantid Keywords: PatchCandidate,Released
Cc: MikkelsonR@… Blocked By:
Blocking: Tester: Peter Peterson

Description

For the IkeidaCarpenter fit of TOF data from time slice integrated data, use TotIntensity column of the table which does not have the background subtracted.

Change History

comment:1 Changed 9 years ago by Vickie Lynch

  • Status changed from new to accepted

comment:2 Changed 9 years ago by Vickie Lynch

Refs #4835 use TotIntensity from time slices for IkeidaCarpenter

Changeset: 80efd3fd3762ab3aa871d004f8ccd0f828ca813c

comment:3 Changed 8 years ago by Vickie Lynch

  • Status changed from accepted to verify
  • Resolution set to fixed

comment:4 Changed 8 years ago by Shelly Ren

  • Status changed from verify to verifying
  • Tester set to Shelly Ren

comment:5 Changed 8 years ago by Shelly Ren

  • Status changed from verifying to closed

With Vickie's help, I ran IntegratePeaksMD(InputWorkspace=ws+'_MD2',PeakRadius='0.12',

BackgroundOuterRadius='0.18',BackgroundInnerRadius='0.15', PeaksWorkspace=ws+'_peaksLattice',OutputWorkspace=ws+'_peaksLattice') and also ran PeakIntegration (see the script) below. Then I compared the intensities from both runs.

When the IkedaCarpetnerTOF was turned off, the intensities from both runs were close, about 10% off. When the IkedaCarpetnerTOF was turned on, the intensities from both runs were quite different. As the PeakIntegration algorithm is improved, I am closing this ticket for the release, but will reopen it for further improvement in the next integration.

Script:

# Basic parameters for Triphylite Crystal #Name of the workspaces to create ws = "TOPAZ_3131" filename = ws+"_event.nxs" LoadEventNexus(Filename=filename,OutputWorkspace=ws,FilterByTofMin='3000',FilterByTofMax='16000')

# Load optimized DetCal file #LoadIsawDetCal(InputWorkspace=ws,Filename="/SNS/TOPAZ/shared/Spectra/TOPAZ_8Sept11.DetCal")

# Spherical Absorption and Lorentz Corrections AnvredCorrection(InputWorkspace=ws,OutputWorkspace=ws,LinearScatteringCoef="0.451",LinearAbsorptionCoef="0.993",Radius="0.14")

# 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+'_peaksLa ttice') # 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')

outWS = "outWS" Rebin(InputWorkspace=ws,OutputWorkspace=outWS,Params='1000,-0.004,16000',PreserveEvents=True)

PeakIntegration(InputWorkspace=outWS, InPeaksWorkspace=ws+'_peaksLattice',OutPeaksWorkspace=ws+'_peaksLattice',IkedaCarpenterTOF=False)

comment:6 Changed 8 years ago by Shelly Ren

  • Status changed from closed to reopened
  • Resolution fixed deleted

comment:7 Changed 8 years ago by Shelly Ren

  • Status changed from reopened to assigned
  • Milestone changed from Release 2.1 to Release 2.2

comment:8 Changed 8 years ago by Vickie Lynch

  • Status changed from assigned to accepted

comment:9 Changed 8 years ago by Vickie Lynch

Refs #4835 fix function evaluation for IkeidaCarpenter

Changeset: 60ea7f8aad26c495223e2cb4736c4507a14645fa

comment:10 Changed 8 years ago by Vickie Lynch

Refs #4835 results closer to IntegratePeaksMD

Changeset: b54f7876d3cdaffc249d40ce7b635cc75a052929

comment:11 Changed 8 years ago by Vickie Lynch

Refs #4835 Larger intensity on windows

Changeset: 864c933fb5d197f97c1003fac8d62cedc9fd3a65

comment:12 Changed 8 years ago by Vickie Lynch

  • Status changed from accepted to verify
  • Resolution set to fixed

Tests were added for IkeidaCarpenterTOF option. Results now are close to those of IntegratePeaksMD. Curvefitting changes removed the workspace needed for calculating the wavelength for the IkeidaCarpenter evaluation which was the main problem.

comment:13 Changed 8 years ago by Vickie Lynch

  • Keywords PatchCandidate added
  • type changed from enhancement to defect

comment:14 Changed 8 years ago by Nick Draper

  • Milestone changed from Release 2.2 to Release 2.1.1

Moved for inclusion in the 2.1.1 patch

comment:15 Changed 8 years ago by Vickie Lynch

Refs #4835 fix function evaluation for IkeidaCarpenter

Changeset: d795d2ab85df945126b91742f55db2171254accf

comment:16 Changed 8 years ago by Vickie Lynch

Refs #4835 need IntegratePeakTimeSlices changes for tests to pass

Changeset: ccd234ef13a1cb3f7976e8fdc52ec22703416bcd

comment:17 Changed 8 years ago by Vickie Lynch

Refs #4835 new test for BivariateNormal

Changeset: 5e9a393e0f7dbdaeda737180cd674dc73e0b01f8

comment:18 Changed 8 years ago by Peter Peterson

  • Status changed from verify to verifying
  • Tester changed from Shelly Ren to Peter Peterson

comment:19 Changed 8 years ago by Peter Peterson

  • Status changed from verifying to closed

A random survey of peaks integrated with MD methods versus this are in decent agreement.

comment:20 Changed 7 years ago by Nick Draper

  • Keywords PatchCandidate,Released added; PatchCandidate removed

comment:21 Changed 5 years ago by Stuart Campbell

This ticket has been transferred to github issue 5682

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