Refs #10774. Added properties for lambda range, updated documentation

mantidproject · Jan 8, 2015 · c8fe98b · c8fe98b
1 parent d35d6e3
commit c8fe98b
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Showing 3 changed files with 18 additions and 3 deletions.
diff --git a/Code/Mantid/Framework/SINQ/inc/MantidSINQ/PoldiUtilities/IPoldiFunction1D.h b/Code/Mantid/Framework/SINQ/inc/MantidSINQ/PoldiUtilities/IPoldiFunction1D.h
@@ -13,10 +13,18 @@ namespace Poldi {
     This is an auxilliary interface that has to be implemented by
     functions that are supposed to be used for POLDI fits.
 
+    This way the calculation of a theoretical diffractogram can be
+    performed by the corresponding functions, which may behave differently
+    depending on their nature. For examples see the following classes:
+
+        PoldiSpectrumConstantBackground
+        PoldiSpectrumDomainFunction
+        Poldi2DFunction
+
       @author Michael Wedel, Paul Scherrer Institut - SINQ
-      @date 14/03/2014
+      @date 07/01/2015
 
-      Copyright © 2014 PSI-MSS
+      Copyright © 2015 PSI-MSS
 
     This file is part of Mantid.
 

diff --git a/Code/Mantid/Framework/SINQ/src/PoldiFitPeaks2D.cpp b/Code/Mantid/Framework/SINQ/src/PoldiFitPeaks2D.cpp
@@ -359,8 +359,11 @@ MatrixWorkspace_sptr PoldiFitPeaks2D::get1DSpectrum(
   std::vector<int> indices = detector->availableElements();
 
   // Create the grid for the diffractogram and corresponding domain/values
+  double lambdaMin = getProperty("LambdaMin");
+  double lambdaMax = getProperty("LambdaMax");
+
   PoldiDGrid grid(detector, m_poldiInstrument->chopper(), m_deltaT,
-                  std::make_pair(1.1, 5.0));
+                  std::make_pair(lambdaMin, lambdaMax));
 
   FunctionDomain1DVector domain(grid.grid());
   FunctionValues values(domain);

diff --git a/Code/Mantid/docs/source/algorithms/PoldiFitPeaks2D-v1.rst b/Code/Mantid/docs/source/algorithms/PoldiFitPeaks2D-v1.rst
@@ -17,6 +17,8 @@ At the moment all profiles are calculated independently, using Gaussian function
 
 PoldiFitPeaks2D can also be used to calculate a theoretical 2D pattern from a set of peaks by limiting the iterations to 0.
 
+In addition to performing the 2D-fit, a theoretical 1D-diffractogram of the fit-function is calculated as well, which can be used in conjunction with :ref:`algm-PoldiAnalyseResiduals` to assess the quality of a fit.
+
 Usage
 -----
 
@@ -47,6 +49,7 @@ PoldiFitPeaks2D operates on a MatrixWorkspace with a valid POLDI instrument defi
     PoldiFitPeaks2D(InputWorkspace=truncated_6904,
                                 PoldiPeakWorkspace="peaks_refined_6904",
                                 RefinedPoldiPeakWorkspace="peaks_fit_2d_6904",
+                                Calculated1DSpectrum="simulated_1d_6904",
                                 OutputWorkspace="simulated_6904")
 
 After this step, there is a new workspace containing the simulated spectrum. It should look similar to the one in the following figure:
@@ -84,6 +87,7 @@ In general, there is a background in POLDI data that depends on :math:`2\theta`.
                              PoldiPeakWorkspace="peaks_refined_6904",
                              OutputWorkspace="simulated_6904",
                              RefinedPoldiPeakWorkspace="peaks_fit_2d_6904",
+                             Calculated1DSpectrum="simulated_1d_6904",
                              LinearBackgroundParameter=0.01)
 
 Now the spectrum looks different, like in the example below.