Create ConvertToMD helper algorithm which uses the limits of transformations to identify ConvertToMD ranges

[Alex Buts]

Additional purpose is extracted from #7529

"ConvertToMD should use the Helper algorithm internally if the defaults are left blank, or not supplied"

[Alex Buts]

refs #8804 started cherry-picking from #7529

Started new ConvertToMDHelper

which would use ConvertToMD core as the main part of the algorithm

Conflicts:

Code/Mantid/Framework/MDAlgorithms/test/ConvertToQ3DdETest.h

Changeset: a384bafb942e4b0127b4d870d8bfd92a2004a83f

[Alex Buts]

refs #8804 cherry-picking General framework for ConvertToMDHelper2

probably not yet working correctly

Conflicts:

Code/Mantid/Framework/MDAlgorithms/inc/MantidMDAlgorithms/ConvertToMD.h Code/Mantid/Framework/MDAlgorithms/src/ConvertToMD.cpp Code/Mantid/Framework/MDAlgorithms/test/ConvertToMDComponentsTest.h

Changeset: b5aa7bab6ba82292158c7dcfdfdc8f2144cdf891

[Alex Buts]

refs #8804 Get rid of test for ConvertToMDHelperParam

as the function has gone

cherry-picking

Conflicts:

Code/Mantid/Framework/MDAlgorithms/test/ConvertToMDComponentsTest.h

Changeset: 58632f1c862f16e8f052d6a9bd13b8280ceff299

[Alex Buts]

refs #8804 Cherry-picking: All seems fixed

Conflicts:

Code/Mantid/Framework/MDAlgorithms/test/ConvertToQ3DdETest.h

Changeset: c1435ead63d6ad135965351ef57aadc705a2ba9c

[Alex Buts]

refs #8804 fixing compiler warnings on Nix

Conflicts:

Code/Mantid/Framework/MDAlgorithms/src/ConvertToMDHelper2.cpp

Changeset: be2bcf282470c891eb9749318a0578793db789dc

[Alex Buts]

refs #8804 A bit more wiki description.

Conflicts:

Code/Mantid/Framework/MDAlgorithms/src/ConvertToMDHelper2.cpp

Changeset: c6d9d3ab2e805cb67bc305220c8057fa251e0df6

[Alex Buts]

refs #8804 final bits of cherry-picking

Changeset: b2188e2df057194cc9d86dc618bca0b5b9b82fe7

[Alex Buts]

refs #8804 finished separating ConvertToMDHelper2

Changeset: cf3f68efe1c950c8eb96354056f814105e4ff4af

[Nick Draper]

Moved to backlog at the end of Release 3.1

[Alex Buts]

refs #8804 Just some formatting

Changeset: b3413b1da55886cf1ffea87c87f5d79d53448047

[Alex Buts]

refs #8804 temporary disabling tests for ConvertToMDHelper2

As the algorithm will be rebuild anyway.

Changeset: 872452eff6f330945da05527d724e8d4d1a8c045

[Alex Buts]

refs #8804 Temporary disabling unix warnings

(changes to the algorithm are due anyway)

Changeset: 521b787e45ac1315a8c0f73f0e37a38681365f90

[Alex Buts]

refs #8804 Disabling 3 more failing tests

Changeset: 62f2e6e0b90b6a754baf7e308d667cdd237998a9

[Alex Buts]

refs #8804 method returns the range of the X-values from ISpectrum

Changeset: 968c7606a278f7ad627d79fb4d637321b7a7004b

[Alex Buts]

refs #8804 checkpoint, nothing finished yet.

Changeset: 956e6368949cfc5f75218a7c5086ecb42b683556

[Alex Buts]

refs #8804 Checkpointing before pulling in master

with changes necessary for this ticket.

Changeset: bf3ec2933133e65dfda7472410bbe55e1e4c43ab

[Martyn Gigg]

I have a few comments about the new method in comment 14:

• the ISpectrum implementation can be done without needing to access the size;
• the documentation for the ISpectrum method should actually say what it does and what others could do:

  /** 
    * Return the min/max X values for this spectrum.
    * @returns A pair where the first is the minimum X value 
    *          and the second the maximum
    */
   std::pair<double,double> ISpectrum::getXDataRange() const
   {
     const auto & xdata = *refX;
     return std::pair<double,double>(xdata.front(),xdata.back());
   }

• The TODO in the EventList header for the method should not be there, please just provide the correct implementation. It's just leaving confusion for the future if it is not done now as people will start using it with one implementation and then it's going to be switched.

[Alex Buts]

refs #8804 Comments for ModQ transformation

noted while testing ticket #8810

Changeset: 81fca1460e927db59f841beed47d619c08c1942a

[Alex Buts]

refs #8804 Added method which checks unit conversion range.

Changeset: 27ee41b1c24d4dc965259a33266a84d8f80b015d

[Alex Buts]

refs #8804 one more place where m_Det has not been renamed

Changeset: ec94e8f9dd323573c9e18a52f51e0952c00bd6d3

[Alex Buts]

refs #8804 Compiles and looks correct

But testing is needed.

Changeset: a32d56b6f4f61237d6c1306ea1539158f7ebfa26

[Alex Buts]

refs #8804 Implemented Martyn's suggestions for ISpectum method

Though with reservations. Of course it looks better and more generic, but for vector I know that size is achieved in const time and accessing the elements through brackets is almost the fastest operation possible. Have no idea how back is implemented.

Other comments are work in progress -- have to discuss how actually this method is implemented for events.

Changeset: d3e8d0791ddb03fb66456c2da7a5deb882956b9e

[Martyn Gigg]

I think we can assume that the implementers of the STL have an eye on efficiency and we can use the fruits of their labour to write cleaner code. It is most probably implemented as v[size()-1] but I don't think we need to care, I think there are many more places in our own implementations of things that will be bottlenecks.

I assume that the EventList method will be implemented before this is ticket is closed?

[Alex Buts]

Will be implemented either before it is closed or I think of bringing another ticket -- depending on amount of work/testing this method needs. Special cases (e.g. empty Xdata or empty cow_ptr all need consideration.

[Alex Buts]

refs #8804 Comments and formatting

Changeset: 4352755fb1f39fe8c0395f5bde335b0452619f9c

[Alex Buts]

refs #8804 fixed last minor things and enabled unit tests.

Changeset: 2090a06575f7ce0a99d955a40380b993d77afa47

[Alex Buts]

refs #8804 Unit tests and small bugfixes for UnitsConversionHelper

Changeset: 8936fb9827bc895a1660e0737f5c1d619751e155

[Alex Buts]

refs #8804 Unix warnings

Changeset: 6ce6ac3e31b626406885fb075b5172e61781d88b

[Alex Buts]

refs #8804 one more test for UnitsConversionHelper

Changeset: 4b27955f08eb2b122290e76a8b4e4af4d8a8a293

[Alex Buts]

refs #8804 should fix Unix compilation error.

Changeset: 8ed2f650d4b524b9bd801003b07959ac808540d9

[Alex Buts]

refs #8804 Minor change to convert to MD

to improve error message if one wants to add MD data to existing workspace using incorrect ConvertToMD transformation (current error message was really confusing in this situation)

Changeset: 1044cb40aadb0f39d617d42c91b4f3e88b9c6038

[Alex Buts]

The main code for this ticket has been extracted from #7529 and the ticket both creates convertToMDHelper version 2 and integrates this helper into convertToMD, so this ticket duplicates #7529.

Algorithm relies on correct work of getXDataRange method which certainly correct for histogram workspaces but may be incorrect for event workspaces. The ticket #8870 is created to verify this.

Meanwhile, if tester works with event workspaces he should be sure that limits of the events at workspace XVector are synchronized with real limits of the events. It is correct for all workspaces I've tested but I can not be sure if it holds for any event workspace until #8870 is finished.

Valuable Information on testing this ticket can be extracted from #7529. I would add, that the testing script, used there and copied below does not work unchanged for Direct mode, as times of events, present in the testing workspace CNCS_7860_event indeed correspond to infinite energy transfer from the sample. ConvertToMDHelper V2 correctly estimate energy/momentum transfer in this situation as huge.

Crop workspace at e.g. t=50000 should be used to produce expected results, namely

CropWorkspace(InputWorkspace='CNCS_7860_event',OutputWorkspace='CNCS_7860_event_cr',XMin='50000')

==== Recommened testing script from #7529.

WS_Name='CNCS_7860_event'
Load(Filename=WS_Name,OutputWorkspace=WS_Name)
AddSampleLog(Workspace=WS_Name,LogName='Ei',LogText='3.',LogType='Number')
SetUB(Workspace=WS_Name,a='1.4165',b='1.4165',c='1.4165',u='1,0,0',v='0,1,0')   
AddSampleLog(Workspace=WS_Name,LogName='Psi',LogText=str(0.),LogType='Number Series')
SetGoniometer(Workspace=WS_Name,Axis0='Psi,0,1,0,1')
print ConvertToMDHelper(InputWorkspace=WS_Name, Version=1)
print ConvertToMDHelper(InputWorkspace=WS_Name, QDimensions='Q3D',QConversionScales='HKL',dEAnalysisMode='Direct',Version=2)

minValues = [-3, -3, -3, -1]
maxValues = [3, 3, 3, 3]

auto_limits = ConvertToMD(InputWorkspace=WS_Name,QDimensions='Q3D',QConversionScales='HKL',OverwriteExisting=0,dEAnalysisMode='Direct',SplitInto="20,20,1,1")
manual_limits = ConvertToMD(InputWorkspace=WS_Name,QDimensions='Q3D',QConversionScales='HKL',OverwriteExisting=0,dEAnalysisMode='Direct',SplitInto="20,20,1,1",MinValues=minValues,MaxValues=maxValues)

plotSlice(auto_limits)
plotSlice(manual_limits)

[Alex Buts]

refs #8804 Unix warning

Changeset: ee3dd4fd8e89d30cbe3af30d6786a70baf170162

[Alex Buts]

refs #8804 Doxygen warning

Changeset: b520e8b8c8a50c6f3988df18be6256d4a5fe17e5

[Alex Buts]

refs #8804 More Doxygen

Changeset: 3d7ce98e6153df05468f180aa1a8bde4e397f1fa

[Peter Parker]

Alex, just a heads up. Russell's recent reset of Develop means this will need another git checkbuild before it can be tested.

[Alex Buts]

(In #8026) Convert to MD has been changed in #8804 so the block to avoid merge conflicts

[Alex Buts]

refs #8804 fixed accumulated merge problems with master

Merge branch 'master' into feature/8804_ConverToMDHelperV2 Conflicts:

Code/Mantid/Framework/MDEvents/inc/MantidMDEvents/UnitsConversionHelper.h Code/Mantid/Framework/MDEvents/src/MDTransfModQ.cpp Code/Mantid/Framework/MDEvents/src/UnitsConversionHelper.cpp

Changeset: 85850045292bfee86e1109506e64087e700e3b6f

[Alex Buts]

refs #8804 Fixing errors after merge

Changeset: 65afba1e8c2a3a379dae629080672e111b1b255b

[Alex Buts]

refs #8804 fixing conflicts with develop

Merge branch 'feature/8804_ConverToMDHelperV2' into develop

Conflicts:

.githooks/pre-commit Code/Mantid/Framework/MDEvents/inc/MantidMDEvents/UnitsConversionHelper.h Code/Mantid/Framework/MDEvents/src/MDTransfModQ.cpp Code/Mantid/Framework/MDEvents/src/UnitsConversionHelper.cpp

Changeset: a7985b8b6a3698a3332b9d12ee7cd7792aadd8fa

[Martyn Gigg]

Alex, you've somehow deleted the git pre-commit hook file, .githooks/pre-commit. This is the pristine copy of that file which is then copied into the appropriate place by cmake.

It needs to be restored before this can be tested/merged.

[Alex Buts]

refs #8804 returning precommit hook accidentally deleted

during the merge. This will probably cause merge conflicts when merging to master (I will try to deal with them) but it should be easy to fix them - just choose any version of pre-commit

Changeset: 9207d4d623b12dd547f1ca4f7e812ab88ed3c20f

[Alex Buts]

refs #8804 resolving conflicts around pre-commit hook

Merge branch 'feature/8804_ConverToMDHelperV2' into develop

Conflicts:

.githooks/pre-commit

Changeset: 220a659771fe2503196cfeae0a54a3c09849d132

[Martyn Gigg]

Fix githooks/pre-commit mode.

It should be executable. Refs #8804

Changeset: 94b00fb969ac080e494a0b493ae458210f27dac3

[Martyn Gigg]

It looks like are compiler warnings in ​MDTransfModQ, can these be dealt with, please?

[Alex Buts]

refs #8804 fixing compiler warning under unix

appeared after complex conflicts resolution

Changeset: 930a5b82ddf90a217f9bb87c7bbfd2932741e20d

[Alex Buts]

Merge branch 'feature/8804_ConverToMDHelperV2' of ​https://github.com/mantidproject/mantid into feature/8804_ConverToMDHelperV2

Full changeset: ​438677028f8d122d77bf1779235346b19310f9c0

[Martyn Gigg]

Merge remote-tracking branch 'origin/feature/8804_ConverToMDHelperV2'

Full changeset: ​bf7ef195b0b67debf51dd8d1bb38e105fd81c1b8

[Martyn Gigg]

I tried the script and got what was expected.

I also looked at the quantification/tobyfit scripts and taking out the limits there seems to produce something sensible for MERLIN data too so I think this looks okay.

[Stuart Campbell]

This ticket has been transferred to github issue ​9648