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Use HKL/d values to get better starting parameters for PoldiFitPeaks2D #610
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Added LatticeFunction in CurveFitting. Large parts of PawleyParameterFunction are re-used, so this is actually very little code.
Creates a LatticeDomain from IPeaksWorkspace or ITableWorkspace.
Adding meaningful default constraints to cell parameters.
Added 3 test sets from the NIST page. This could be extended later on.
MichaelWedel
added
Diffraction
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Apr 17, 2015
The system test is now using the same number of peaks as the doc test.
mantid-roman
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Apr 21, 2015
…hkl_and_d Use HKL/d values to get better starting parameters for PoldiFitPeaks2D
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This fixed #11551.
What has been added
Since this turned out a bit more involved than I first thought, I'm writing this short summary:
LatticeDomain
and works like aFunctionDomain1D
, except that it's storingV3D
-objects instead ofdouble
s.ILatticeFunction
), as well as a concrete implementation inCurveFitting
. The implementation usesPawleyParameterFunction
internally, so that all the unit cell parameter handling is not duplicated.LatticeDomainCreator
has been added. It can create aLatticeDomain
from anIPeaksWorkspace
or a table workspace (similar to PawleyFit). Fit uses this new creator if the function can be casted toILatticeFunction
.CostFuncUnweightedLeastSquares
and uses unit weights for all data points. Furthermore it scales the covariance matrix after the fit. With this cost function, some of the NIST problems that Roman pointed out to me (http://www.itl.nist.gov/div898/strd/nls/nls_main.shtml) seem to be give good results. I added a system test implementing three of those tests.Testing information
LatticeFunction
in Fit functions category (includes usage example).PoldiFitPeaks2D
, which performs the Pawley fit and change the "InitialCell" property to deviate further from the end result, for example to "5 5 5 90 90 90". This should still give the same result, while before these changes the fit will not converge.The fit should be successfull and the calculated and observed positions should show only small differences (output table).