SofQ is broken

[Alex Buts]

Take direct geometry reduced file (I tried ISIS MAPSReduction.nxs from system tests but they all seems have the same problem)

Run SofQ.

error:

Error in execution of algorithm SofQW: Workspace2D::getSpectrum, histogram number 1200 out of range 1200

[Alex Buts]

refs #7351 This should fix it

Added the piece of code, which processes Ei log value in a way similar to SofQ3 does

Changeset: ca33d17c71855cf4af2d1cde4520aa5db1af845a

[Alex Buts]

To tester:

Fixed SofQ should run in indirect mode without providing incident energy as input property if Ei log value is present on data file

(e.g. MARIREduction.nxs can be processed by SofQ without providing incident energy value EFixed)

if one deletes data logs (RemoveLogs) SofQ would request to have EFixed provided.

If Efixed provided is wrong (too small for the energy transfer, present in the data file) it generates meaningful error message.

[Russell Taylor]

Please fix this compiler warning and then re-close: ​http://download.mantidproject.org/jenkins/view/Develop%20Clean%20Builds%20and%20Tests/job/is_clean_rhel6_develop/135/warnings19Result/file.1137216455/

[Alex Buts]

refs #7351 Trivial fix to compiler warning

Changeset: 76860622e893240b15dd4babbf8d2add8faea66e

[Gesner Passos]

Two things:

Run this and the same 'wrong' output comes out.

Load(Filename=r'MAPSReduction.nxs',OutputWorkspace='MAPSReduction')
SofQW(InputWorkspace='MAPSReduction',OutputWorkspace='out',QAxisBinning='0.2,0.2,2.0',EMode='Indirect', EFixed=2.082)

Besides, it is not clear from the documentation that in direct mode, the ei from the run will override the one given by the user. (What I thing goes against the expected behavior. Values given by the user should override default values, do you agree?)

[Alex Buts]

2) Yes, I have not looked at Indirect reduction, so may be worth fixing it too. Indirect usually has energy on components, so user supplied energy is rare.

1) Doing Efixed on workspace overrides users Efixed I followed conversion noticed in SaveNXSPE, which used just before dealing with this ticket. The problem with user overrides Ei on workspace is that property remembers last used value. This means that user dealing with another workspace with another energy and not changing the energy in the algorithm window will provide wrong energy. This is why I think Efixed on workspace should override Efixed as property for direct conversion. For indirect it should be probably vise versa, as diffractometer set up to a specific energy which rarely changes, so user does not provides an energy without a reason. So, honestly, I do not know what way is better. Any decision of course should be well documented, so I would accept this change on this basis.

[Alex Buts]

refs #7351 Extracted Common part of the SofQ codes into separate class

Changeset: c73febef98b7561978f42272aba395962a93aa03

[Alex Buts]

refs #7351 fixed crash in PDFFourierTransform

which is not connected to SofQ in any way but prevents me from running unit tests on Algorithms.

Changeset: 2fb0ead633fbe561457207de6a880d6c5fb7dac2

[Alex Buts]

refs #7351 Fixed ParameterMap failing in debug mode

after replacing double if statement It does not look like anything to do with SofQ but prevents me from running unit tests for algorithms.

Changeset: d430704403446076f46bcc743ba0b93b814c8b40

[Alex Buts]

refs #7351 Fixing ExtractMaskToTable which fails test in debug mode

this is nothing to do with SofQ but prevents me from running Algorithms tests in debug mode.

Changeset: 4fc77fbf691aab7d6372f522e3113522ad8091d4

[Alex Buts]

refs #7351 fixed crash in PDFFourierTransform

which is not connected to SofQ in any way but prevents me from running unit tests on Algorithms.

Changeset: 8e1094ceed3700800b6bb748fb7bfa47a26c35b9

[Alex Buts]

refs #7351 Fixed ParameterMap failing in debug mode

after replacing double if statement It does not look like anything to do with SofQ but prevents me from running unit tests for algorithms.

Changeset: b3c51923444cab1ef5eae67ee196c2c144ba21c5

[Alex Buts]

refs #7351 Fixing ExtractMaskToTable which fails test in debug mode

this is nothing to do with SofQ but prevents me from running Algorithms tests in debug mode.

Changeset: 5c93875e2d1ae9143b7c2b46a6e725150dfc07cc

[Alex Buts]

refs #7351 Reverting commits related to #7454

Changeset: c74ce0e70175d0546e6f4286d5516963221f3cc1

[Alex Buts]

After some elaboration I've decided that the best way of dealing with this stuff is to provide unified interface for all SofQ algorithms. This is why the part responsible for Efixed property and emode is extracted from all 3 algorithms and added as separate class to all of them.

I have also added check for negative ei in indirect mode, though the only situation when it can happens is when one processed direct data in indirect mode (fundamentally wrong)

Unit tests pass though I did not tried anything else.

There were unit tests failing in Debug mode, so I had to fix this to actually run them. All these commits have been extracted from this ticket and went into #7454

[Martyn Gigg]

There are some compiler warnings that I assume are related to this ticket. Could you fix them first.

​https://builds.sns.gov/view/Develop%20Clean/job/ornl_clean_rhel6_develop/2056/warnings17Result/?

While you are changing things could you look at the formatting of the SofQCommon code. There seems to be a lot of uneccessary whitespace, i.e line 10 & 11, line 55,56. And finally the indentation of line 27 of SofCommon.h is inconsistent.

[Alex Buts]

refs #7351 Trivial compiler warnings.

Changeset: dd1177525c706a58b312b2b0864ed29b890171d8

[Alex Buts]

refs #7351 Changes in formatting.

Changeset: 5e9e5a85d5143e4008c7af515fc8ad16ead69a3d

[Gesner Passos]

Now I tried this one, because you said the users do not supply energy:

Load(Filename=r'MAPSReduction.nxs',OutputWorkspace='MAPSReduction')
SofQW(InputWorkspace='MAPSReduction',OutputWorkspace='out',QAxisBinning='0.2,0.2,2.0',EMode='Indirect')

it failed with this line:

RuntimeError: Cannot find EFixed parameter for component "PSD_TUBE_STRIP pixel;PSD_TUBE_STRIP pixel;PSD_TUBE_STRIP pixel;PSD_TUBE_STRIP pixel;". This is required in indirect mode. Please check the IDF contains these values.
  at line 2 in '/tmp/testscrip.py'
  caused by line 547 in '/apps/workspace/mantid_testing/bin/mantid/simpleapi.py'

But, before your changes, the script pass.

I'll not fail it, but I will return to the pool, as I think I'm not confident in the field to analyze the outputs.

[Alex Buts]

MARI is Direct instrument, so processing it in Indirect mode is the way to have problem, though it may process it producing some rubbish.

In this particular case, without providing energy, it tries to get EFixed on components and rightly fails to get one. Providing energy as a property should make it pass.

Direct reduced data should have Ei property attached, and I believe this one is present in the MAPSReduction.nxs file.

Indirect are IRIS and OSIRIS and these two should work with the script suggested though I have not tried

[Martyn Gigg]

Merge remote-tracking branch 'origin/bugfix/7351_SofQ_isBroken'

[Stuart Campbell]

This ticket has been transferred to github issue ​8197