Ticket #10247 (closed: fixed)

Opened 6 years ago

Last modified 5 years ago

Index a PoldiPeakCollection using a known unit cell

Reported by: Michael Wedel Owned by: Michael Wedel
Priority: major Milestone: Release 3.3
Component: Diffraction Keywords: POLDI
Cc: Blocked By: #10262
Blocking: Tester: Harry Jeffery

Description

In ticket #9993 the possibility of creating a PoldiPeakCollection from a known crystal structure was introduced. The planned changes in this ticket will introduce

  • An actual algorithm using the procedure added in #9993 with user input, producing a table workspace that can be used by the other POLDI algorithms
  • An algorithm that assigns Miller indices to reflections found in experimental data with the possibility to separate different phases.

Change History

comment:1 Changed 6 years ago by Michael Wedel

Refs #10247. Fixed initialization of PoldiPeakCollection members

Changeset: 720b42f256e91ade9cc56a2b4e7801634929d0db

comment:2 Changed 6 years ago by Michael Wedel

Refs #10247. Added PoldiCreatePeaksFromCell algorithm

Changeset: 550300b51b15b56397172fcb74342264db941380

comment:3 Changed 6 years ago by Michael Wedel

Added unit tests, documentation for PoldiCreatePeaksFromCell

Refs #10247.

Changeset: c5f0edc06da2310d3b9ec7d0e92b162cde86963a

comment:4 Changed 6 years ago by Nick Draper

  • Status changed from new to assigned

comment:5 Changed 6 years ago by Michael Wedel

  • Status changed from assigned to inprogress

Refs #10247. Corrected summary in PoldiCreatePeaksFromCell

Changeset: 28805cc66a1b95e43fdbceb61b395a787f840ae1

comment:6 Changed 6 years ago by Michael Wedel

Refs #10247. Fixed property names convention problem.

Changeset: 116e5dc31ab467e0d1dcb884e4e9f2afc2c639c3

comment:7 Changed 6 years ago by Michael Wedel

Refs #10247. Fixed property names in usage example

Changeset: 87c846238856bdc2860aba23caa4d231305d457b

comment:8 Changed 6 years ago by Michael Wedel

Refs #10247. PoldiPeakCollection can now store a point group

If a PoldiPeakCollection is created from a CrystalStructure, it can be useful to at remember at least the point group from which it has been created.

Changeset: ad0582802b5178e5fbd856c2d4e3b9eb07a91888

comment:9 Changed 6 years ago by Michael Wedel

Checkpointing work on PoldiIndexKnownCompounds.

Refs #10247.

Changeset: 04749b4c952012049381c92befd67000845a682d

comment:10 Changed 6 years ago by Michael Wedel

Refs #10247. Added unit tests, small refactoring

Changeset: 69c2617fd450a455713596d3f37206d9104374ea

comment:11 Changed 6 years ago by Michael Wedel

Refs #10247. More unit tests

Changeset: 709f1dd7024c741b0ee2b78a7bd699be16bf8fc3

comment:12 Changed 6 years ago by Michael Wedel

Refs #10247. Cleaning up, documentation

Changeset: ed51cf366562987c6214b94b7e07ecc6a2dd1079

comment:13 Changed 6 years ago by Michael Wedel

Refs #10247. Tolerance is absolute, not relative.

Changeset: 6764d045ea7a967d4d11ee3219da917ba058960d

comment:14 Changed 6 years ago by Michael Wedel

Refs #10247. Started wiki page for PoldiIndexKnownCompounds

Changeset: 22f8063aa221e82e8d51d48cbf3aa12cd7439169

comment:15 Changed 6 years ago by Michael Wedel

Refs #10247. Changed score calculation, tolerance relative again.

Changeset: 901bb03728ff3446d6f22c0aeac7a672803d20ae

comment:16 Changed 6 years ago by Michael Wedel

Refs #10247. Copying parameters from measured peaks.

Changeset: 8972d80ef991f24d742746d65f389986e6df1165

comment:17 Changed 6 years ago by Michael Wedel

Refs #10247. Small changed, some cleaning up.

Removed the multiplicity weight option, as that will be covered elsewhere.

Changeset: 2fd03eb0771e7442f07fcb82fdad40975765cc9b

comment:18 Changed 6 years ago by Michael Wedel

Refs #10247. Added numeric header for std::accumulate

Changeset: a52aa0ba08a9cfd1d7bcf02f25776b5f52da4dcc

comment:19 Changed 6 years ago by Michael Wedel

Refs #10247. Fixed typo.

Changeset: e92b3ff9a59925fc936629dbaa3b45a82e328b6b

comment:20 Changed 6 years ago by Michael Wedel

Refs #10247. Forgot dll export on helper struct

Changeset: fad12deb162bc528ec924434e26f5d977a9194d3

comment:21 Changed 6 years ago by Michael Wedel

Refs #10247. Change PoldiMockInstrumentHelpers.

This will be done properly once the changes from #10135 are on master.

Changeset: c6947892375e8721b898c29f897fcc85161ee6e1

comment:22 Changed 6 years ago by Michael Wedel

Refs #10247. Fix a label typo in wiki documentation.

Changeset: eb7f168a8f5324727109569ac9720b97c86ed155

comment:23 Changed 6 years ago by Michael Wedel

  • Blocked By 10262 added

comment:24 Changed 6 years ago by Michael Wedel

Refs #10247. PoldiPeakCollection also stores F2

When generated from a CrystalStructure object it also stores F2.

Changeset: 1e57a733aeb473eb73e2c5558ffd56f8c115c353

comment:25 Changed 6 years ago by Michael Wedel

Refs #10247. PoldiCreatePeaksFromCell uses new CrystalStructure.

Changeset: 34fb2be5d97884fc6a2df6d5a3c4c3e05b358f7b

comment:26 Changed 6 years ago by Michael Wedel

Refs #10247. Checkpointing work on indexing algorithm.

Changeset: 4473aecac73a02970bd6115e5b54e69f27506b7e

comment:27 Changed 6 years ago by Michael Wedel

Refs #10247. Adjusting unit test of PoldiCreatePeaksFromCell

Changeset: 7f0e4e0385c41968a16e2ee01220dfb32bbd3c19

comment:28 Changed 6 years ago by Michael Wedel

Refs #10247. Fixing tests for PoldiPeakCollection

Changeset: 99d880289daf1890ad994f82044ce154677274de

comment:29 Changed 6 years ago by Michael Wedel

Refs #10247. Correction to docs for PoldiCreatePeaksFromCell

Changeset: 0a1bd3551849759ceb883e26f87e8a1b797adb81

comment:30 Changed 6 years ago by Michael Wedel

Refs #10247. Fixing PoldiMockInstrumentHelpers

Changeset: 5a0b0f287a745da28558e3b5d37eb7647d65b419

comment:31 Changed 6 years ago by Michael Wedel

Refs #10247. Finish indexing algorithm.

Changeset: 78d559c3c580d2eb5c15f9c2275c5d09cdbc2c9d

comment:32 Changed 6 years ago by Michael Wedel

Refs #10247. Clarifying position matching probability

Changeset: b474ec12973ec648876afdfd808278874b8b5b6d

comment:33 Changed 6 years ago by Michael Wedel

Refs #10247. Fixing PoldiIndexKnownCompounds doc test

Changeset: a69ff3c8ab88cf5dfdfb6eee7f02830e8c215d44

comment:34 Changed 6 years ago by Michael Wedel

Refs #10247. Forgot one comma in doc test

Changeset: f3f8ac544f96dbd1c4b55fa74d9babc54c2a6549

comment:35 Changed 6 years ago by Michael Wedel

Merge branch 'feature/10247_index_poldi_peaks_with_known_cell' into develop

Refs #10247. Resolving merge conflict in CMakeLists.txt file. Renaming PoldiCalculateSpectrum2D into PoldiFitPeaks2D in #10623 conflicts with PoldiIndexKnownCompounds.

Conflicts:

Code/Mantid/Framework/SINQ/CMakeLists.txt

Changeset: d99050d503d9c4aa1cca0c85fe1a02f81921a717

comment:36 Changed 6 years ago by Michael Wedel

Force-deleted bad merge from github.

Last edited 6 years ago by Michael Wedel (previous) (diff)

comment:37 Changed 6 years ago by Michael Wedel

Testing information

Make sure that the unit- and doc-tests pass (PoldiIndexKnownCompounds relies strongly on the unit test, as there is no system test yet - will follow in another ticket with more complex examples).

There are wiki pages for PoldiCreatePeaksFromCell and PoldiIndexKnownCompounds - if you like you can try the usage examples.

comment:38 Changed 6 years ago by Michael Wedel

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

I tried to merge in master, but there were many changes that had not been on develop yet, so I was not sure how to handle this. The file

Code/Mantid/Framework/SINQ/CMakeLists.txt

has a conflict because PoldiCalculateSpectrum2D was renamed. On develop I managed to resolve the conflict, so there the file should be okay.

Last edited 6 years ago by Michael Wedel (previous) (diff)

comment:39 Changed 6 years ago by Harry Jeffery

Currently causes a merge conflict with Code/Mantid/Framework/SINQ/CMakeLists.txt when attempting to test.

Could you try merging master into this branch again please?

comment:40 Changed 6 years ago by Harry Jeffery

  • Status changed from verify to verifying
  • Tester set to Harry Jeffery

comment:41 Changed 6 years ago by Michael Wedel

  • Status changed from verifying to closed

Merge remote-tracking branch 'origin/master' into feature/10247_index_poldi_peaks_with_known_cell

Full changeset: ​eaf02f91ae9932de7d560d105308031d30db6336

comment:42 Changed 6 years ago by Michael Wedel

Merge remote-tracking branch 'origin/master' into feature/10247_index_poldi_peaks_with_known_cell

Conflicts:

Code/Mantid/Framework/SINQ/CMakeLists.txt

Full changeset: ​0b54ca72e34b162ee9c81097f4f2fc8911c83f07

comment:43 Changed 6 years ago by Harry Jeffery

Merge remote-tracking branch 'origin/feature/10247_index_poldi_peaks_with_known_cell'

Full changeset: ​8d027109de5e24f4c0a70d31f70abba3a7525fbb

comment:44 Changed 6 years ago by Michael Wedel

Merge branch 'feature/10247_index_poldi_peaks_with_known_cell'

Full changeset: ​da411731981f32e8a1faeaea10891677fe954252

comment:45 Changed 5 years ago by Stuart Campbell

This ticket has been transferred to github issue ​11089

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