Ticket #7817 (closed: fixed)

Opened 7 years ago

Last modified 5 years ago

Lsqrs does not force symmetry constraints

Reported by: Peter Peterson Owned by: Vickie Lynch
Priority: major Milestone: Release 3.1
Component: Diffraction Keywords:
Cc: Blocked By:
Blocking: #8553 Tester: Peter Peterson

Description

It is unclear whether this is an actual bug, or just a misunderstanding. Xiaoping and Christina expect that when they select a cell in the "Choose Cell" tab of "SCD Event Data Reduction" that the lattice constants will be exactly the ones dictated by symmetry (e.g. cubic has enforced a=b=c and alpha=beta=gamma=90). ISAW would do that (see relevant files below), but I believe it used a different algorithm for the related functionality. The mantid Algorithms for this (all share underlying utility classes) are ShowPossibleCells, SelectCellOfType, and SelectCellWithForm.

I'm suspicious that the solution to this is to add options to these methods to use the algorithm from ISAW.

Relavant ISAW source files: ​LsqrsJ.java and ​LSqrs.iss

Change History

comment:1 Changed 7 years ago by Vickie Lynch

  • Milestone changed from Release 3.0 to Release 3.1

comment:2 Changed 7 years ago by Vickie Lynch

  • Status changed from new to inprogress

Refs #7817 fix doxygen

Changeset: aa6c29c95baef82d51678198ff85fda7b21833ae

comment:3 Changed 7 years ago by Vickie Lynch

Refs #7817

add lattice params to Opt

Changeset: 4797a45fefc5b9b25f7137c21a019a87e57e4efa

comment:4 Changed 7 years ago by Vickie Lynch

Refs #7817 use CalculateU to find UB

Changeset: 39e5d693f1db7c64cbda209ef65353b9b55575a1

comment:5 Changed 7 years ago by Vickie Lynch

Refs #7817 do not change FindUBUsingLatticeParam

Changeset: 075ddd485ccdda2741b92997c1c31353c6c18ec7

comment:6 Changed 7 years ago by Vickie Lynch

Refs #7817 not working yet

Changeset: 4a74be3965363178cbee9b7681f4cbc6ac35ac37

comment:7 Changed 7 years ago by Vickie Lynch

Refs #7817 divide by 2pi

Changeset: bff0e4a8a1029900d6bf32ec051ce28f87783a0e

comment:8 Changed 7 years ago by Vickie Lynch

Refs #7817 rename algorithm

Changeset: 8272ec1b67b465b0ee1b7c66afd8a3e123662c86

comment:9 Changed 7 years ago by Vickie Lynch

Refs #7817 add test of UB

Changeset: bf3a519d85802ddf830a54a202b7921bf3e0ff64

comment:10 Changed 7 years ago by Vickie Lynch

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

feature/7817_Lsqrs_symmetry is branch. Need to add option for a different UB for each run in peaksWorkspace but that will be future ticket.

comment:11 Changed 7 years ago by Peter Peterson

  • Status changed from verify to verifying
  • Tester set to Peter Peterson

comment:12 Changed 7 years ago by Peter Peterson

  • Status changed from verifying to reopened
  • Resolution fixed deleted

It looks to do the right thing, but two things are making it be reopened:

  1. There should be a "Apply" option (just like SelectCellWithForm and SelectCellOfType) as whether or not to re-index the peaks
  2. There should be a "Tolerance" option for the re-indexing (like the other two algorithms)

comment:13 Changed 7 years ago by Peter Peterson

  • Blocking 8553 added

comment:14 Changed 7 years ago by Vickie Lynch

Refs #7817 apply and tolerance input options added

Changeset: bddab47f5f959e4a261431be04e3b04a68537185

comment:15 Changed 7 years ago by Vickie Lynch

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

comment:16 Changed 7 years ago by Peter Peterson

  • Status changed from verify to verifying

comment:17 Changed 7 years ago by Peter Peterson

  • Status changed from verifying to closed

Merge remote branch 'origin/feature/7817_Lsqrs_symmetry'

Full changeset: ​ce9aab6ce76394d9da6073ee2a2445130a1c3223

comment:18 Changed 5 years ago by Stuart Campbell

This ticket has been transferred to github issue ​8662

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