Ticket #7880 (closed: fixed)

Opened 7 years ago

Last modified 5 years ago

Enable LeBailFit and its auxiliary algorithms work for VULCAN

Reported by: Wenduo Zhou Owned by: Wenduo Zhou
Priority: critical Milestone: Release 3.0
Component: Diffraction Keywords:
Cc: petersonpf@… Blocked By: #7847
Blocking: #7881, #8101 Tester: Vickie Lynch

Description

VULCAN uses neutron back-to-back exponential convoluted with pseudovoigt peak profile. The profile parameters provided by instrument scientist do not work for Fullprof. Therefore, Mantid's LeBailFit and its auxiliary algorithms will be used to to refine the parameters and exported to Fullprof's irf. Presently they are only tested for thermal-neutron back-to-back exponential convoluted with pseudovoigt peak profile.

Attachments

dummy.irf​ (1.0 KB) - added by Wenduo Zhou 7 years ago.
v22946_bkgd_polynomial.nxs​ (36.4 KB) - added by Wenduo Zhou 7 years ago.
verify7880.py​ (2.2 KB) - added by Wenduo Zhou 7 years ago.
VULCAN_22946_NOM.dat​ (89.2 KB) - added by Wenduo Zhou 7 years ago.

Change History

comment:1 Changed 7 years ago by Wenduo Zhou

  • Priority changed from major to critical

comment:2 Changed 7 years ago by Wenduo Zhou

  • Blocking 7881 added

comment:3 Changed 7 years ago by Wenduo Zhou

  • Status changed from new to inprogress

comment:4 Changed 7 years ago by Wenduo Zhou

Added unit test on using NeutronBk2BkExp. Refs #7880.

Changeset: 021110cdf7120988203ac4a6886956c3a1a034e1

comment:5 Changed 7 years ago by Wenduo Zhou

Fixed a bug in unit test. Refs #7880.

Changeset: bf73909f884908ea6ab016ba1a47162ba2503060

comment:6 Changed 7 years ago by Wenduo Zhou

Enabled LeBailFit/Function to support prof 9. Refs #7880.

Changeset: c4e5b943975a559118f62d4b758f5fbe328dc1b5

comment:7 Changed 7 years ago by Wenduo Zhou

Make Rwp skip point with infinity weight. Refs #7880.

Changeset: 7d27bfcca49bc79147ceed5916c56c4c9857c6ff

comment:8 Changed 7 years ago by Wenduo Zhou

Add a new property. Refs #7880.

Changeset: 077ef082e65a10f127a124ed30333183157fe391

comment:9 Changed 7 years ago by Wenduo Zhou

For testers

This ticket is to enable Le Bail fit and the algorithms support peak profile calibration to work with peak profile #9 (for Vulcan). LeBailFit, LeBailFunction and their unit tests were worked on. ProcessBackground has its algorithm improved for Vulcan's background. A new workflow algorithm ExamineDiffProfile has been implemented to test the input parameters.

Here is how to test all the algorithms that are modified

  1. Download all the attached files including VULCAN data file, a Pythons script to create the LeBailFit's input and etc.
  2. Run script verify7880.py;
  3. Check the output workspace VULCAN_22946_CAL. It shows that the how well the proposed VULCAN' peak profile (GSAS TOF Number 3/Fullprof Number 9) matches the data by Le Bail algorithm.

ExaminePowderDiffProfile is a workflow algorithm. A system test is preferred to a unit test. The system test will be implemented in ticket #8101.

Last edited 7 years ago by Wenduo Zhou (previous) (diff)

comment:10 Changed 7 years ago by Wenduo Zhou

  • Blocking 8101 added

Changed 7 years ago by Wenduo Zhou

Changed 7 years ago by Wenduo Zhou

Changed 7 years ago by Wenduo Zhou

Changed 7 years ago by Wenduo Zhou

comment:11 Changed 7 years ago by Wenduo Zhou

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

comment:12 Changed 7 years ago by Vickie Lynch

  • Status changed from verify to verifying
  • Tester set to Vickie Lynch

comment:13 Changed 7 years ago by Vickie Lynch

  • Status changed from verifying to closed

Merge remote branch 'origin/feature/7880_lebail_vulcan'

Full changeset: ​daa6f470572bc2d5cef571c9f68bcef303bc1249

comment:14 Changed 7 years ago by Nick Draper

  • Component changed from Framework to Diffraction

comment:15 Changed 5 years ago by Stuart Campbell

This ticket has been transferred to github issue ​8725

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