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Extend PoldiFitPeaks2D so parameters can be tied #12762

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merged 6 commits into from
Jun 11, 2015

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MichaelWedel
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This fixes #12725.

Testing information
Code review. New option is covered by system test and unit test, documentation has been updated. For manual testing you could take this modified example from PoldiDataAnalysis:

# Load POLDI data
PoldiLoadRuns(2013, 6903, 6904, 2, OutputWorkspace='poldi', MaskBadDetectors=False)

# Create Silicon peaks
PoldiCreatePeaksFromCell(SpaceGroup='F d -3 m', Atoms='Si 0 0 0 1.0 0.01', a=5.431,
                         LatticeSpacingMin=0.7,
                         OutputWorkspace='Si')

PoldiDataAnalysis(InputWorkspace='poldi_data_6904',
                  ExpectedPeaks='Si',
                  MaximumPeakNumber=11,
                  PlotResult=True,
                  ProfileFunction='PseudoVoigt',
                  TieProfileParameters=True,
                  OutputRawFitParameters=True,
                  OutputWorkspace='result')

If TieProfileParameters is True, the plot should show a reasonable fit. If you change the value to False, the result will look terrible. Looking at the workspace poldi_data_6904_raw_fit_parameters should contain the same value for all Mixing parameters (if ties are enabled), it should be close to 1 (0.86 +/- 0.065) on my machine.

@MichaelWedel MichaelWedel added Diffraction Issues and pull requests related to diffraction Powder Issues and pull requests related to powder diffraction labels Jun 8, 2015
@MichaelWedel MichaelWedel added this to the Release 3.5 milestone Jun 8, 2015
@FedeMPouzols FedeMPouzols self-assigned this Jun 11, 2015
@FedeMPouzols
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All looks good and the manual examples seem to work well. I got Mixing: 0.887033 +/- 0.0652029 (on debian). The only nitpicky issue that I could catch is that the progress bar doesn't seem to follow the progress of PoldiDataAnalysis? Anyway it doesn't take that long and the logs keep telling you what's happening.

The plots look fine and wrong as expected. With the tie option on:

poldi_fit_withtie

With the tie option off:
poldi_fit_withouttie

FedeMPouzols added a commit that referenced this pull request Jun 11, 2015
…ties

Extend PoldiFitPeaks2D so parameters can be tied
@FedeMPouzols FedeMPouzols merged commit fa3a652 into master Jun 11, 2015
@FedeMPouzols FedeMPouzols deleted the 11887_poldi_2d_fit_with_ties branch June 11, 2015 10:36
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PoldiFitPeaks2D should have an option to tie profile parameters
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