Ticket #10391 (closed: fixed)

Opened 6 years ago

Last modified 5 years ago

Indirect MolDyn algorithm

Reported by: Dan Nixon Owned by: Dan Nixon
Priority: major Milestone: Release 3.3
Component: Indirect Inelastic Keywords:
Cc: spencer.howells@… Blocked By: #7860
Blocking: Tester: Harry Jeffery

Description

Spencer has provided code to convolve an instrument resolution with a simulation imported via MolDyn.

This would also be a good time to move the routine to a Python algorithm.

Change History

comment:1 Changed 6 years ago by Dan Nixon

  • Status changed from new to assigned

comment:2 Changed 6 years ago by Dan Nixon

  • Blocked By 7860 added

comment:3 Changed 6 years ago by Dan Nixon

  • Status changed from assigned to inprogress

Initial MolDyn algorithm, work in progress

Refs #10391

Changeset: 7835b1d68382e5edf6d74bf17ab5913bd28ef629

comment:4 Changed 6 years ago by Dan Nixon

More refactoring, plotting works properly

Refs #10391

Changeset: fbf0e9e6bb0f880e246e1b81c5670a0ff9df5ed0

comment:5 Changed 6 years ago by Dan Nixon

Added docs for MolDyn, more refactoring

Refs #10391

Changeset: b7ba7f6f82ba21c739df240b408e82e63ce38eaa

comment:6 Changed 6 years ago by Dan Nixon

Merge branch 'feature/7860_indirect_symmetrise' into feature/10391_moldyn_algorithm

Refs #10391

Changeset: 0ea996a1816eecfd62f7807e02407885aef71889

comment:7 Changed 6 years ago by Dan Nixon

Remove old file, fiting sort of working

Refs #10391

Changeset: 9d18c3340b24aae19549a21f54181783cca845a6

comment:8 Changed 6 years ago by Dan Nixon

Correct convolution routine

Refs #10391

Changeset: fd4b159c5edfef403d9c9ccca490705eedd995da

comment:9 Changed 6 years ago by Dan Nixon

Added test data and more docs

Refs #10391

Changeset: 352658fdf028eb4cdada135160fe32b6a251bfb9

comment:10 Changed 6 years ago by Dan Nixon

Added better resolution file support and logging

Refs #10391

Changeset: 796b9a53628a38709b06326536a9cf38f597b9be

comment:11 Changed 6 years ago by Dan Nixon

Made it possible to convolve multiple functions

Refs #10391

Changeset: c072250e82f4965163bd0374b9fdb30e7e123461

comment:12 Changed 6 years ago by Dan Nixon

Move Simlation MolDyn to new algorithm

Refs #10391

Changeset: 2617575420bc9ded95572058ae466f172dcc3ab0

comment:13 Changed 6 years ago by Dan Nixon

Ignore workspaces that are not Sqw in convolution

Logging depends more on verbose option

Refs #10391

Changeset: 15ec1d2c2a69deca96658cfb257b0e3bbd30423c

comment:14 Changed 6 years ago by Dan Nixon

Fix IndirectCommon unit tests

Refs #10391

Changeset: ebd486b284862c7589c129c12a2b3ed63a5aeb28

comment:15 Changed 6 years ago by Dan Nixon

Grouped UI, added validation

Refs #10391

Changeset: b5d985311db24ef7e46b3a3abcca4e826c823180

comment:16 Changed 6 years ago by Dan Nixon

Fixed MolDyn doctest

Refs #10391

Changeset: 623bcb8d6252fc8fc068a1c169a17cbd70f26449

comment:17 Changed 6 years ago by Dan Nixon

Small improvements to UI

Refs #10391

Changeset: 6ad1f295e817fb69654367c6d5e787d7330f9a50

comment:18 Changed 6 years ago by Dan Nixon

Allow energy crop without convolution

Refs #10391

Changeset: 3620ca8b9c6b5abad4d0349c61d2e26d422f47f3

comment:19 Changed 6 years ago by Dan Nixon

Modified system test for new MolDyn algorithm

Seperate general Ascii laoder tests from simulation specific loader tests

Refs #10391

Changeset: 7e1e61266f50a01ab522d511dd55406d753f52e9

comment:20 Changed 6 years ago by Dan Nixon

Fixes for dat loading

Refs #10391

Changeset: d96cae539b38e0f40688a6005d3bfab2eb17defc

comment:21 Changed 6 years ago by Dan Nixon

Fix bug on spectra plot option

Refs #10391

Changeset: a1dfb06f6545553a17b816b8710d70c9fc48dda3

comment:22 Changed 6 years ago by Dan Nixon

Fic validation when using resolution

Refs #10391

Changeset: 3bb2ccebd6e91a81935174739a27143b5dde2628

comment:23 Changed 6 years ago by Dan Nixon

  • Blocking 10443 added

comment:24 Changed 6 years ago by Dan Nixon

Merge branch 'feature/10391_moldyn_algorithm' into feature/10443_sassena_indirect_simulation_tab

Refs #10391

Changeset: 3084fcf8e0ab0e9f146c8d9ebbbe52fc6981e04e

comment:25 Changed 6 years ago by Dan Nixon

  • Blocking 10443 removed

(In #10443) If making IndirectSimulationTab inherit from IndirectTab whatever was done here is irrelevant.

comment:26 Changed 6 years ago by Dan Nixon

Use double spinner for energy crop

Refs #10391

Changeset: 3fdd3135654b58f75649f028cf3cc14f3c780f86

comment:27 Changed 6 years ago by Dan Nixon

Merge branch 'master' into feature/10391_moldyn_algorithm

Refs #10391

Changeset: 2f3d4b5363a3d00afc49748e72b91d66cd3ff8cd

comment:28 Changed 6 years ago by Dan Nixon

Give UI more reasonable default values

Refs #10391

Changeset: 458a458ea5ff0049059a4beeaa8948ea59fefd1a

comment:29 Changed 6 years ago by Dan Nixon

Added unit testing for MolDyn

Refs #10391

Changeset: efb52ec3ce3b9c6c912497e16cd01a974e48a160

comment:30 Changed 6 years ago by Dan Nixon

Note there are changes to systemtests with this ticket: https://github.com/mantidproject/systemtests/compare/feature/10391_moldyn_algorithm

To test:

  • Open Indirect > Simulation > MolDyn
  • Load sample run DISF_NaF.cdl (from systemtests)
  • Specify functions: Fqt-total, Sqw-total
  • Select Plot: Spectra
  • Run
  • Sqw plot should be cropped to 10 meV, try changing the value and running again
  • Load irs26173_graphite002_res.nxs (from systemtests)
  • Enable and select workspace in Instrument Resolution
  • Sqw from MolDyn will be convoluted with resolution curve and made symmetrical about X=0
  • Also check unit (MolDynTest), system (MolDynCdlTest, MolDynDatTest) and doc (MolDyn) tests
Last edited 6 years ago by Dan Nixon (previous) (diff)

comment:31 Changed 6 years ago by Dan Nixon

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

comment:32 Changed 6 years ago by Harry Jeffery

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

comment:33 Changed 6 years ago by Dan Nixon

  • Status changed from verifying to closed

Merge branch 'feature/7860_indirect_symmetrise' into feature/10391_moldyn_algorithm

Refs #10391

Full changeset: 0ea996a1816eecfd62f7807e02407885aef71889

comment:34 Changed 6 years ago by Dan Nixon

Merge branch 'master' into feature/10391_moldyn_algorithm

Refs #10391

Full changeset: 2f3d4b5363a3d00afc49748e72b91d66cd3ff8cd

comment:35 Changed 6 years ago by Harry Jeffery

Merge remote-tracking branch 'origin/feature/10391_moldyn_algorithm'

Full changeset: 77136d9497718fc68786d470f178efd5c59876ae

comment:36 Changed 6 years ago by Harry Jeffery

Merge remote-tracking branch 'origin/feature/10391_moldyn_algorithm'

Full changeset: 940d40ee78cb8ad09a849b84da7d5e83ffbc3d1b

comment:37 Changed 5 years ago by Stuart Campbell

This ticket has been transferred to github issue 11233

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