Ticket #10247 (closed: fixed)
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: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: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: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.
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.
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
Refs #10247. Fixed initialization of PoldiPeakCollection members
Changeset: 720b42f256e91ade9cc56a2b4e7801634929d0db