Ticket #5300 (closed: fixed)

Opened 8 years ago

Last modified 5 years ago

[C2E] - Calculation of the moments of S(Q,w)

Reported by: Peter Parker Owned by: Samuel Jackson
Priority: major Milestone: Release 3.2
Component: Indirect Inelastic Keywords: C2E
Cc: Blocked By:
Blocking: Tester: Jay Rainey

Description (last modified by Samuel Jackson) (diff)

New request from Spencer:

Addition to C2E - the calculation of the moments of S(Q,w) i.e.

  • Zero-th moment: M0(Q) =Integral_over_w[S(Q,w)]
  • n-th moment: Mn(Q) =Integral_over_w[wnS(Q,w)]/M0(Q) for n=1 to 4.

Currently have a Python script to do it but it would be more efficient as an Algorithm. This routine would be used by both Indirect & Direct.As a generic algorithm it would do

  • Zero-th moment: M0 =Integral_over_x[y]
  • n-th moment: Mn =Integral_over_x[xny]/M0 for n=1 to 4.

There is use for it elsewhere.

Change History

comment:1 Changed 8 years ago by Peter Parker

Refs #5300 - Addition of Moments Python scripts.

First step, for testing, before they are to be rigged up to the interface.

Changeset: 0b2da569753bea14210187affdd8e8f5378bd17c

comment:2 Changed 8 years ago by Peter Parker

Refs #5300 - Addition of Moments Python scripts.

First step, for testing, before they are to be rigged up to the interface.

Changeset: 0b2da569753bea14210187affdd8e8f5378bd17c

comment:3 Changed 8 years ago by Peter Parker

Refs #5300 - Addition of Moments Python scripts.

First step, for testing, before they are to be rigged up to the interface.

Changeset: 0b2da569753bea14210187affdd8e8f5378bd17c

comment:4 Changed 8 years ago by Peter Parker

Refs #5300 - Moments now take in an energy range as input.

Changeset: 6a61338ba431cc36a772c8f603b5c93b67b14204

comment:5 Changed 8 years ago by Peter Parker

Refs #5300 - Moments now take in an energy range as input.

Changeset: 6a61338ba431cc36a772c8f603b5c93b67b14204

comment:6 Changed 8 years ago by Peter Parker

Refs #5300 #5412 - Changes to Muscat and Moments from Spencer

Changeset: 869b4a640161a893bdc566dec475dba9bdaec68d

comment:7 Changed 8 years ago by Peter Parker

Refs #5300 - Moments now take in an energy range as input.

Changeset: 6a61338ba431cc36a772c8f603b5c93b67b14204

comment:8 Changed 8 years ago by Nick Draper

  • Milestone changed from Release 2.2 to Release 2.3

Moved at the end of release 2.2

comment:9 Changed 8 years ago by Peter Parker

Update:

This is an ongoing ticket. The Moments algorithm is currently bundled along with Mantid via the Workflow->MIDAS category so that it may be tested by users before being implemented as part of the S(Q, w) tab.

The relevant files here are:

  • Mantid/scripts/Inelastic/IndirectBayes.py
  • Mantid/Framework/PythonAPI/PythonAlgorithms/Moments.py

To proceed we need confirmation from Spencer that Moments is as it should be, and clarification about what should be included as part of the tab.

comment:10 Changed 8 years ago by Peter Parker

  • Keywords C2E added

comment:11 Changed 8 years ago by Nick Draper

  • Milestone changed from Release 2.3 to Release 2.4

Moved to milestone 2.4

comment:12 Changed 8 years ago by Nick Draper

  • Milestone changed from Release 2.4 to Release 2.5

Moved at the code freeze for release 2.4

comment:13 Changed 7 years ago by Nick Draper

  • Milestone changed from Release 2.5 to Release 2.6

Moved to r2.6 at the end of r2.5

comment:14 Changed 7 years ago by Nick Draper

  • Component changed from Mantid to Framework

comment:15 Changed 7 years ago by Nick Draper

  • Milestone changed from Release 2.6 to Backlog

Moved to backlog at the code freeze for R2.6

comment:16 Changed 7 years ago by Samuel Jackson

  • Owner changed from Peter Parker to Samuel Jackson
  • Description modified (diff)

comment:17 Changed 7 years ago by Samuel Jackson

  • Component changed from Framework to Indirect Inelastic

comment:18 Changed 7 years ago by Samuel Jackson

  • Milestone changed from Backlog to Release 3.2

comment:19 Changed 7 years ago by Samuel Jackson

  • Status changed from new to inprogress

Refs #5300 Refactor and update moments algorithm.

Changeset: 2f93d546fac4ba5814bc3257cc49eb05c31db57a

comment:20 Changed 7 years ago by Samuel Jackson

Refs #5300 Update and refactor Moments algorithm.

Changeset: 6d76b58f33d02300f2e9bbd6ad785df01c598287

comment:21 Changed 7 years ago by Samuel Jackson

Refs #5300 Create interface for new tab.

Changeset: 073c69eca856dc023aedc2f4e1319a729ec3c283

comment:22 Changed 7 years ago by Samuel Jackson

Refs #5300 Extend existing framework with new tab class.

Changeset: f3d3c63085b212a7c1a545c92467cf2807ee56ea

comment:23 Changed 7 years ago by Samuel Jackson

Refs #5300 Add new tab to existing interface.

Changeset: 9047c304f8a0d8e773f9d9d3c07990ca4e1de419

comment:24 Changed 7 years ago by Samuel Jackson

Refs #5300 Remove uneeded code.

Changeset: 590d2f217e9d668e18d265ba11ce22637a86ea8a

comment:25 Changed 7 years ago by Samuel Jackson

Merge branch 'feature/5300_moments_sqw_tab' into develop

Refs #5300

Conflicts:

Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/ConvertToEnergy.ui Code/Mantid/MantidQt/CustomInterfaces/src/Indirect.cpp

Changeset: 83300005c99528989c7af006295af3d829f34075

comment:26 Changed 7 years ago by Samuel Jackson

Refs #5300 Minor cosmetic changes.

Changeset: 4e13054c85a3311d914df8b6a595f0ef909ae512

comment:27 Changed 7 years ago by Samuel Jackson

Refs #5300 Add sample logs to output workspaces.

Changeset: 120de7d4398bbb08535f471f3d442df8f9b5c22e

comment:28 Changed 7 years ago by Samuel Jackson

Merge branch 'feature/5300_moments_sqw_tab' into develop

Refs #5300

Conflicts:

Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/ConvertToEnergy.ui

Changeset: c22763ae83759d1122b474f3f386a10977417d7e

comment:29 Changed 7 years ago by Samuel Jackson

Refs #5300 Set default save directory to file browser setting.

Changeset: eb877a20a68c0c8482498b43b4799deab42ba72f

comment:30 Changed 7 years ago by Samuel Jackson

Merge branch 'feature/5300_moments_sqw_tab' into develop

Refs #5300

Conflicts:

Code/Mantid/MantidQt/CustomInterfaces/src/Indirect.cpp

Changeset: ef72593f591ac149d280bf0dd6b164bcf5142811

comment:31 Changed 7 years ago by Samuel Jackson

Refs #5300 Commit to fix develop.

Changeset: b8efe9e1de71c0c614964591e264ba08a99439f4

comment:32 Changed 7 years ago by Samuel Jackson

Merge branch 'feature/5300_moments_sqw_tab' into develop

Refs #5300

Conflicts:

Code/Mantid/MantidQt/CustomInterfaces/src/Indirect.cpp

Changeset: 4dbf45992cc5e5513bb7fbfeb7074c05c57c6cbd

comment:33 Changed 7 years ago by Martyn Gigg

There is a windows compiler warning about the IndirectMoments ​class. Could you take a look?

comment:34 Changed 7 years ago by Samuel Jackson

Refs #5300 Now fix for local branch, pending re-merge.

Changeset: 622497c6295638313b42057f519e96e244957a29

comment:35 Changed 7 years ago by Samuel Jackson

Refs #5300 Fix warning for unused variable.

Changeset: d403b2421cc924ce7601d44bc7ef0d221a0548b1

comment:36 Changed 7 years ago by Samuel Jackson

Refs #5300 Swap to use double for scaling.

Changeset: 48b0f60b2eda9b2abaa2cee8a2270b7dbe2a75dd

comment:37 Changed 7 years ago by Samuel Jackson

Merge remote-tracking branch 'origin/master' into feature/5300_moments_sqw_tab

Refs #5300

Conflicts:

Code/Mantid/MantidQt/CustomInterfaces/inc/MantidQtCustomInterfaces/ConvertToEnergy.ui Code/Mantid/MantidQt/CustomInterfaces/src/Indirect.cpp

Changeset: f08a86786642e7b9aeda4be189a79536550dce4c

comment:38 Changed 7 years ago by Samuel Jackson

Merge branch 'feature/5300_moments_sqw_tab' into develop

Refs #5300

Conflicts:

Code/Mantid/MantidQt/CustomInterfaces/src/Indirect.cpp

Changeset: 932ba0e640f47a7d2a1a81434487e41e03f9f5a5

comment:39 Changed 7 years ago by Martyn Gigg

Merge branch 'feature/5300_moments_sqw_tab' into develop

Refs #5300

Conflicts:

Code/Mantid/MantidQt/CustomInterfaces/src/Indirect.cpp

Changeset: b3404a5f941118df6ce446a537a907f133697e42

comment:40 Changed 7 years ago by Samuel Jackson

Refs #5300 Tidying code.

Changeset: 1668c360957a697effc8261c80e60f037d73afa5

comment:41 Changed 7 years ago by Samuel Jackson

Refs #5300 Correction to output workspace logic.

Changeset: 2365c303a23e761bc2671822fa486db62d2ff955

comment:42 Changed 7 years ago by Samuel Jackson

Refs #5300 Add reference results for Moments.

Changeset: 6821e67d5e2e6465bfd2757be002eeb952e79432

comment:43 Changed 7 years ago by Samuel Jackson

Refs #5300 Update name of output workspace.

Changeset: 2afd9fe5eb5574acad4602a8a44f4e4da7dec42f

comment:44 Changed 7 years ago by Samuel Jackson

Merge branch 'feature/5300_moments_sqw_tab' into develop

Refs #5300

Conflicts:

SystemTests/AnalysisTests/ISISIndirectInelastic.py

Changeset: 6de281588a2aed9c123670ad258ddd23a0885079

comment:45 Changed 7 years ago by Samuel Jackson

Refs #5300 Swapped to using Mantid algorithms.

Changeset: 07bc3ecfb320a5cf54a74fa3cfb0f3b4e39c1d85

comment:46 Changed 7 years ago by Samuel Jackson

Refs #5300 Update reference results accordingly.

Changeset: 909d42f2493371fbd1f6b776fcd60cf58e4bf4f4

comment:47 Changed 7 years ago by Samuel Jackson

Refs #5300 Fix broken system tests.

Changeset: 95696196a47bf283e6164a7279cbd25e8b832665

comment:48 Changed 7 years ago by Samuel Jackson

Refs #5300 Swap name of algorithm in system tests.

Changeset: a2c560e312c405822d138b83b23abad0759e8913

comment:49 Changed 7 years ago by Samuel Jackson

Refs #5300 Rename algorithm with more verbose name.

Changeset: ba1c07d8efc724cc54d5f16876a22c8bca460e35

comment:50 Changed 7 years ago by Samuel Jackson

Refs #5300 Update reference result to reflect changes.

There's a slight difference between the x/y values output from moments but it's negligible.

Changeset: 7642d1b65be7f0198f5112ada5b371c8d8831f7f

comment:51 Changed 7 years ago by Samuel Jackson

Refs #5300 Remove delta x workspace.

We don't need to do this as it's already done in the Integration algorithm.

Changeset: 6a81b52d9ede0851122f388ed2c365d4e4f14368

comment:52 Changed 7 years ago by Samuel Jackson

To Tester

There's a new tab on the Indirect Convert To Energy interface that needs to be tested. This takes an S(Q,w) file generated by the SQW tab. Internally, it uses the workflow algorithm SofQWMoments which has been adapted from the existing Moments algorithm we had in Mantid.

Check that the system tests for this are passing and run through the interface and test all the options. Check that everything is working and that the algorithm (SofQWMoments) can be access through the algorithm browser in mantid.

comment:53 Changed 7 years ago by Samuel Jackson

Refs #5300 Fix for conflicting ui widget names in RHEL6 clean develop.

Changeset: 682e0fe79637a85a602619d9cab9033882baf98d

comment:54 Changed 7 years ago by Samuel Jackson

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

comment:55 Changed 7 years ago by Roman Tolchenov

  • Status changed from verify to verifying
  • Tester set to Roman Tolchenov

comment:56 Changed 7 years ago by Roman Tolchenov

  • Status changed from verifying to reopened
  • Resolution fixed deleted

Merge conflicts need to be resolved

comment:57 Changed 7 years ago by Samuel Jackson

  • Status changed from reopened to inprogress

Merge branch 'master' into feature/5300_moments_sqw_tab

Refs #5300

Conflicts:

Code/Mantid/MantidQt/CustomInterfaces/CMakeLists.txt Code/Mantid/MantidQt/CustomInterfaces/src/Indirect.cpp

Changeset: 8d6ca4c994edfca27e29cac7f4f8ec9e60841e93

comment:58 Changed 7 years ago by Samuel Jackson

Merge branch 'feature/5300_moments_sqw_tab' into develop

Refs #5300

Conflicts:

Code/Mantid/MantidQt/CustomInterfaces/CMakeLists.txt Code/Mantid/MantidQt/CustomInterfaces/src/Indirect.cpp

Changeset: 1470a221e99c945b49c726280c78961184d9a039

comment:59 Changed 7 years ago by Samuel Jackson

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

comment:60 Changed 7 years ago by Jay Rainey

  • Status changed from verify to verifying
  • Tester changed from Roman Tolchenov to Jay Rainey

Roman tested this ticket from a develop install as there was a few merge conflicts. He verified that it worked fine.

I ran through the interface from a locally branch as the merge conflict was fixed above. The interface is working as expected. The system tests and develop builds are all passing.

I ran the system test for this ticket (ISISIndirectInelastic) locally as I had to solve a ​minor merge conflict in the system tests branch of this ticket when testing. All tests pass.

Last edited 7 years ago by Jay Rainey (previous) (diff)

comment:61 Changed 7 years ago by Jay Rainey

Merge remote-tracking branch 'origin/feature/5300_moments_sqw_tab'. Refs #5300.

Conflicts:

  • SystemTests/AnalysisTests/ISISIndirectInelastic.py

Changeset: 501b1579ecb479f4dd65fab5550bdcabcc04c7f0

comment:62 Changed 7 years ago by Jay Rainey

  • Status changed from verifying to closed

Merge remote-tracking branch 'origin/feature/5300_moments_sqw_tab'. Refs #5300.

Conflicts:

  • SystemTests/AnalysisTests/ISISIndirectInelastic.py

Full changeset: ​501b1579ecb479f4dd65fab5550bdcabcc04c7f0

comment:63 Changed 7 years ago by Jay Rainey

Merge remote-tracking branch 'origin/feature/5300_moments_sqw_tab'

Full changeset: ​9980465b7e9e3346776384abfdd1962003b41528

comment:64 Changed 5 years ago by Stuart Campbell

This ticket has been transferred to github issue ​6146

Note: See TracTickets for help on using tickets.