diff --git a/Code/Mantid/Framework/CurveFitting/src/PlotPeakByLogValue.cpp b/Code/Mantid/Framework/CurveFitting/src/PlotPeakByLogValue.cpp
index df9a871cbe20fc7c6bfab3a222764e518d2247a6..05b17fd5f03428109e06e17e297083c451869098 100644
--- a/Code/Mantid/Framework/CurveFitting/src/PlotPeakByLogValue.cpp
+++ b/Code/Mantid/Framework/CurveFitting/src/PlotPeakByLogValue.cpp
@@ -34,6 +34,7 @@ In this example a group of three Matrix workspaces were fitted with a [[Gaussian
#include <boost/lexical_cast.hpp>
#include "MantidCurveFitting/PlotPeakByLogValue.h"
+#include "MantidAPI/AlgorithmManager.h"
#include "MantidAPI/FuncMinimizerFactory.h"
#include "MantidAPI/CostFunctionFactory.h"
#include "MantidDataObjects/Workspace2D.h"
@@ -114,6 +115,8 @@ namespace Mantid
std::vector<std::string> costFuncOptions = CostFunctionFactory::Instance().getKeys();
declareProperty("CostFunction","Least squares",boost::make_shared<StringListValidator>(costFuncOptions),
"Cost functions to use for fitting. Cost functions available are 'Least squares' and 'Ignore positive peaks'", Direction::InOut);
+
+ declareProperty("CreateOutput", false, "Set to true to create output workspaces with the results of the fit(default is false).");
}
/**
@@ -130,6 +133,8 @@ namespace Mantid
std::string logName = getProperty("LogValue");
bool individual = getPropertyValue("FitType") == "Individual";
bool passWSIndexToFunction = getProperty("PassWSIndexToFunction");
+ bool createFitOutput = getProperty("CreateOutput");
+ std::string baseName = getPropertyValue("OutputWorkspace");
bool isDataName = false; // if true first output column is of type string and is the data source name
ITableWorkspace_sptr result = WorkspaceFactory::Instance().createTable("TableWorkspace");
@@ -163,7 +168,6 @@ namespace Mantid
}
}
-
for(size_t iPar=0;iPar<ifun->nParams();++iPar)
{
result->addColumn("double",ifun->parameterName(iPar));
@@ -173,6 +177,10 @@ namespace Mantid
setProperty("OutputWorkspace",result);
+ std::vector<std::string> covariance_workspaces;
+ std::vector<std::string> fit_workspaces;
+ std::vector<std::string> parameter_workspaces;
+
double dProg = 1./static_cast<double>(wsNames.size());
double Prog = 0.;
for(int i=0;i<static_cast<int>(wsNames.size());++i)
@@ -203,6 +211,13 @@ namespace Mantid
jend = data.indx.back() + 1;
}
+ if (createFitOutput)
+ {
+ covariance_workspaces.reserve(covariance_workspaces.size()+jend);
+ fit_workspaces.reserve(fit_workspaces.size()+jend);
+ parameter_workspaces.reserve(parameter_workspaces.size()+jend);
+ }
+
dProg /= abs(jend - j);
for(;j < jend;++j)
{
@@ -238,8 +253,14 @@ namespace Mantid
g_log.debug() << "Fitting " << data.ws->name() << " index " << j << " with " << std::endl;
g_log.debug() << ifun->asString() << std::endl;
+ std::string spectrum_index = boost::lexical_cast<std::string>(j);
+ std::string wsBaseName = "";
+
+ if(createFitOutput)
+ wsBaseName = wsNames[i].name + "_" + spectrum_index;
+
// Fit the function
- API::IAlgorithm_sptr fit = createChildAlgorithm("Fit");
+ API::IAlgorithm_sptr fit = AlgorithmManager::Instance().createUnmanaged("Fit");
fit->initialize();
fit->setProperty("Function",ifun);
fit->setProperty("InputWorkspace",data.ws);
@@ -249,6 +270,8 @@ namespace Mantid
fit->setPropertyValue("Minimizer",getPropertyValue("Minimizer"));
fit->setPropertyValue("CostFunction",getPropertyValue("CostFunction"));
fit->setProperty("CalcErrors",true);
+ fit->setProperty("CreateOutput",createFitOutput);
+ fit->setProperty("Output", wsBaseName);
fit->execute();
if (!fit->isExecuted())
@@ -259,6 +282,13 @@ namespace Mantid
ifun = fit->getProperty("Function");
chi2 = fit->getProperty("OutputChi2overDoF");
+ if (createFitOutput)
+ {
+ covariance_workspaces.push_back(wsBaseName + "_NormalisedCovarianceMatrix");
+ parameter_workspaces.push_back(wsBaseName + "_Parameters");
+ fit_workspaces.push_back(wsBaseName + "_Workspace");
+ }
+
g_log.debug() << "Fit result " << fit->getPropertyValue("OutputStatus") << ' ' << chi2 << std::endl;
}
@@ -299,6 +329,28 @@ namespace Mantid
} // for(;j < jend;++j)
}
+
+ if(createFitOutput)
+ {
+ //collect output of fit for each spectrum into workspace groups
+ API::IAlgorithm_sptr groupAlg = AlgorithmManager::Instance().createUnmanaged("GroupWorkspaces");
+ groupAlg->initialize();
+ groupAlg->setProperty("InputWorkspaces", covariance_workspaces);
+ groupAlg->setProperty("OutputWorkspace", baseName + "_NormalisedCovarianceMatrices");
+ groupAlg->execute();
+
+ groupAlg = AlgorithmManager::Instance().createUnmanaged("GroupWorkspaces");
+ groupAlg->initialize();
+ groupAlg->setProperty("InputWorkspaces", parameter_workspaces);
+ groupAlg->setProperty("OutputWorkspace", baseName + "_Parameters");
+ groupAlg->execute();
+
+ groupAlg = AlgorithmManager::Instance().createUnmanaged("GroupWorkspaces");
+ groupAlg->initialize();
+ groupAlg->setProperty("InputWorkspaces", fit_workspaces);
+ groupAlg->setProperty("OutputWorkspace", baseName + "_Workspaces");
+ groupAlg->execute();
+ }
}
/** Get a workspace identified by an InputData structure.
diff --git a/Code/Mantid/Framework/CurveFitting/test/PlotPeakByLogValueTest.h b/Code/Mantid/Framework/CurveFitting/test/PlotPeakByLogValueTest.h
index 078f6a76c5621bf3fa657d7fe7ae69f01f354548..a4b8a125c48756e9a205023ef29ceeb30ca9e3a1 100644
--- a/Code/Mantid/Framework/CurveFitting/test/PlotPeakByLogValueTest.h
+++ b/Code/Mantid/Framework/CurveFitting/test/PlotPeakByLogValueTest.h
@@ -13,6 +13,7 @@
#include "MantidAPI/IFunction1D.h"
#include "MantidAPI/ParamFunction.h"
#include "MantidAPI/FunctionFactory.h"
+#include "MantidAPI/WorkspaceGroup.h"
#include "MantidKernel/TimeSeriesProperty.h"
#include "MantidTestHelpers/WorkspaceCreationHelper.h"
@@ -318,6 +319,76 @@ public:
AnalysisDataService::Instance().clear();
}
+ void test_createOutputOption()
+ {
+ auto ws = WorkspaceCreationHelper::Create2DWorkspaceFromFunction(Fun(),3,-5.0,5.0,0.1,false);
+ AnalysisDataService::Instance().add( "PLOTPEAKBYLOGVALUETEST_WS", ws );
+ PlotPeakByLogValue alg;
+ alg.initialize();
+ alg.setPropertyValue("Input","PLOTPEAKBYLOGVALUETEST_WS,v1:3");
+ alg.setPropertyValue("OutputWorkspace","PlotPeakResult");
+ alg.setProperty("PassWSIndexToFunction",true);
+ alg.setProperty("CreateOutput", true);
+ alg.setPropertyValue("Function","name=FlatBackground,ties=(A0=0.5);name=PLOTPEAKBYLOGVALUETEST_Fun");
+ alg.execute();
+
+ TS_ASSERT( alg.isExecuted() );
+
+ TWS_type result = WorkspaceCreationHelper::getWS<TableWorkspace>("PlotPeakResult");
+ TS_ASSERT( result );
+
+ // each spectrum contains values equal to its spectrum number (from 1 to 3)
+ TableRow row = result->getFirstRow();
+ do{
+ TS_ASSERT_DELTA( row.Double(1), 0.5, 1e-15 );
+ }
+ while( row.next() );
+
+ auto matrices = AnalysisDataService::Instance().retrieveWS<const WorkspaceGroup>("PlotPeakResult_NormalisedCovarianceMatrices");
+ auto params = AnalysisDataService::Instance().retrieveWS<const WorkspaceGroup>("PlotPeakResult_Parameters");
+ auto fits = AnalysisDataService::Instance().retrieveWS<const WorkspaceGroup>("PlotPeakResult_Workspaces");
+
+ TS_ASSERT( matrices );
+ TS_ASSERT( params );
+ TS_ASSERT( fits );
+
+ TS_ASSERT( matrices->getNames().size() == 3 );
+ TS_ASSERT( params->getNames().size() == 3 );
+ TS_ASSERT( fits->getNames().size() == 3 );
+
+ AnalysisDataService::Instance().clear();
+ }
+
+ void test_createOutputOptionMultipleWorkspaces()
+ {
+ createData();
+
+ PlotPeakByLogValue alg;
+ alg.initialize();
+ alg.setPropertyValue("Input","PlotPeakGroup_0;PlotPeakGroup_1;PlotPeakGroup_2");
+ alg.setPropertyValue("OutputWorkspace","PlotPeakResult");
+ alg.setPropertyValue("WorkspaceIndex","1");
+ alg.setPropertyValue("LogValue","var");
+ alg.setProperty("CreateOutput", true);
+ alg.setPropertyValue("Function","name=LinearBackground,A0=1,A1=0.3;name=Gaussian,PeakCentre=5,Height=2,Sigma=0.1");
+ TS_ASSERT( alg.execute() );
+
+ TWS_type result = WorkspaceCreationHelper::getWS<TableWorkspace>("PlotPeakResult");
+ TS_ASSERT_EQUALS(result->columnCount(),12);
+
+ auto matrices = AnalysisDataService::Instance().retrieveWS<const WorkspaceGroup>("PlotPeakResult_NormalisedCovarianceMatrices");
+ auto params = AnalysisDataService::Instance().retrieveWS<const WorkspaceGroup>("PlotPeakResult_Parameters");
+ auto fits = AnalysisDataService::Instance().retrieveWS<const WorkspaceGroup>("PlotPeakResult_Workspaces");
+
+ TS_ASSERT( matrices );
+ TS_ASSERT( params );
+ TS_ASSERT( fits );
+
+ TS_ASSERT( matrices->getNames().size() == 3 );
+ TS_ASSERT( params->getNames().size() == 3 );
+ TS_ASSERT( fits->getNames().size() == 3 );
+ }
+
private:
WorkspaceGroup_sptr m_wsg;
diff --git a/Code/Mantid/MantidQt/MantidWidgets/inc/MantidQtMantidWidgets/SequentialFitDialog.ui b/Code/Mantid/MantidQt/MantidWidgets/inc/MantidQtMantidWidgets/SequentialFitDialog.ui
index abcb5bb00f67b4d647c142dacacdb6114cf7575c..9be27de7c522c9f5919a0fd959ff2a7d6b39d2c9 100644
--- a/Code/Mantid/MantidQt/MantidWidgets/inc/MantidQtMantidWidgets/SequentialFitDialog.ui
+++ b/Code/Mantid/MantidQt/MantidWidgets/inc/MantidQtMantidWidgets/SequentialFitDialog.ui
@@ -128,6 +128,16 @@
</property>
</widget>
</item>
+ <item>
+ <widget class="QCheckBox" name="ckCreateOutput">
+ <property name="toolTip">
+ <string>If check, the output of the fitting will be created for each spectrum.</string>
+ </property>
+ <property name="text">
+ <string>Create Output</string>
+ </property>
+ </widget>
+ </item>
<item>
<spacer name="horizontalSpacer_4">
<property name="orientation">
diff --git a/Code/Mantid/MantidQt/MantidWidgets/src/SequentialFitDialog.cpp b/Code/Mantid/MantidQt/MantidWidgets/src/SequentialFitDialog.cpp
index 34eead5e24f772f845071e9043e349df2bfebe24..16bc8d602418a660d247be74d58a8831e1cbf078 100644
--- a/Code/Mantid/MantidQt/MantidWidgets/src/SequentialFitDialog.cpp
+++ b/Code/Mantid/MantidQt/MantidWidgets/src/SequentialFitDialog.cpp
@@ -336,6 +336,7 @@ void SequentialFitDialog::accept()
alg->setProperty("EndX",m_fitBrowser->endX());
alg->setPropertyValue("OutputWorkspace",m_fitBrowser->outputName());
alg->setPropertyValue("Function",funStr);
+ alg->setProperty("CreateOutput", ui.ckCreateOutput->isChecked());
if (ui.ckbLogPlot->isChecked())
{
std::string logName = ui.cbLogValue->currentText().toStdString();