Refs #9531. Added SeqDomainSpectrumCreator with test.

Code/Mantid/Framework/CurveFitting/CMakeLists.txt

@@ -74,6 +74,7 @@ set ( SRC_FILES
 	src/ReflectivityMulf.cpp
 	src/Resolution.cpp
 	src/SeqDomain.cpp
+	src/SeqDomainSpectrumCreator.cpp
 	src/SimplexMinimizer.cpp
 	src/SpecialFunctionHelper.cpp
 	src/SplineBackground.cpp
@@ -178,6 +179,7 @@ set ( INC_FILES
 	inc/MantidCurveFitting/ReflectivityMulf.h
 	inc/MantidCurveFitting/Resolution.h
 	inc/MantidCurveFitting/SeqDomain.h
+	inc/MantidCurveFitting/SeqDomainSpectrumCreator.h
 	inc/MantidCurveFitting/SimplexMinimizer.h
 	inc/MantidCurveFitting/SpecialFunctionSupport.h
 	inc/MantidCurveFitting/SplineBackground.h
@@ -269,6 +271,7 @@ set ( TEST_FILES
 	RefinePowderInstrumentParameters3Test.h
 	ReflectivityMulfTest.h
 	ResolutionTest.h
+	SeqDomainSpectrumCreatorTest.h
 	SimplexTest.h
 	SpecialFunctionSupportTest.h
 	SplineBackgroundTest.h

Code/Mantid/Framework/CurveFitting/inc/MantidCurveFitting/SeqDomainSpectrumCreator.h

@@ -0,0 +1,78 @@
+#ifndef MANTID_CURVEFITTING_SEQDOMAINSPECTRUMCREATOR_H_
+#define MANTID_CURVEFITTING_SEQDOMAINSPECTRUMCREATOR_H_
+
+#include "MantidKernel/System.h"
+#include "MantidAPI/IDomainCreator.h"
+#include "MantidAPI/FunctionDomain1D.h"
+#include "MantidAPI/MatrixWorkspace.h"
+
+namespace Mantid
+{
+namespace CurveFitting
+{
+
+/** SeqDomainSpectrumCreator :
+
+    SeqDomainSpectrumCreator creates a special type of SeqDomain, which contains
+    one FunctionDomain1DSpectrum for each histogram of the Workspace2D this
+    domain refers to. It can be used for functions that involve several histograms
+    at once.
+    
+      @author Michael Wedel, Paul Scherrer Institut - SINQ
+      @date 28/05/2014
+
+    Copyright © 2014 PSI-MSS
+
+    This file is part of Mantid.
+
+    Mantid is free software; you can redistribute it and/or modify
+    it under the terms of the GNU General Public License as published by
+    the Free Software Foundation; either version 3 of the License, or
+    (at your option) any later version.
+
+    Mantid is distributed in the hope that it will be useful,
+    but WITHOUT ANY WARRANTY; without even the implied warranty of
+    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+    GNU General Public License for more details.
+
+    You should have received a copy of the GNU General Public License
+    along with this program.  If not, see <http://www.gnu.org/licenses/>.
+
+    File change history is stored at: <https://github.com/mantidproject/mantid>
+    Code Documentation is available at: <http://doxygen.mantidproject.org>
+  */
+
+using namespace API;
+
+class DLLExport SeqDomainSpectrumCreator : public IDomainCreator
+{
+public:
+    SeqDomainSpectrumCreator(Kernel::IPropertyManager* manager,
+                             const std::string& workspacePropertyName);
+
+    virtual ~SeqDomainSpectrumCreator() { }
+
+    virtual void createDomain(boost::shared_ptr<FunctionDomain> &domain,
+                              boost::shared_ptr<FunctionValues> &values,
+                              size_t i0 = 0);
+
+    virtual Workspace_sptr createOutputWorkspace(const std::string &baseName,
+                                       IFunction_sptr function,
+                                       boost::shared_ptr<FunctionDomain> domain,
+                                       boost::shared_ptr<FunctionValues> values,
+                                       const std::string &outputWorkspacePropertyName = "OutputWorkspace");
+    virtual size_t getDomainSize() const;
+
+protected:
+    void setParametersFromPropertyManager();
+    void setMatrixWorkspace(MatrixWorkspace_sptr matrixWorkspace);
+
+    std::string m_workspacePropertyName;
+    MatrixWorkspace_sptr m_matrixWorkspace;
+};
+
+
+} // namespace CurveFitting
+} // namespace Mantid
+
+#endif  /* MANTID_CURVEFITTING_SEQDOMAINSPECTRUMCREATOR_H_ */

Code/Mantid/Framework/CurveFitting/src/SeqDomainSpectrumCreator.cpp

@@ -0,0 +1,128 @@
+#include "MantidCurveFitting/SeqDomainSpectrumCreator.h"
+#include "MantidAPI/Workspace.h"
+#include "MantidCurveFitting/SeqDomain.h"
+#include "MantidCurveFitting/FunctionDomain1DSpectrumCreator.h"
+#include "MantidAPI/WorkspaceFactory.h"
+#include "MantidCurveFitting/Jacobian.h"
+#include "MantidKernel/Matrix.h"
+#include "MantidAPI/WorkspaceProperty.h"
+
+namespace Mantid
+{
+namespace CurveFitting
+{
+
+using namespace API;
+
+SeqDomainSpectrumCreator::SeqDomainSpectrumCreator(Kernel::IPropertyManager *manager, const std::string &workspacePropertyName) :
+    IDomainCreator(manager, std::vector<std::string>(1, workspacePropertyName), SeqDomainSpectrumCreator::Sequential),
+    m_matrixWorkspace()
+{
+    m_workspacePropertyName = m_workspacePropertyNames.front();
+}
+
+void SeqDomainSpectrumCreator::createDomain(boost::shared_ptr<FunctionDomain> &domain, boost::shared_ptr<FunctionValues> &values, size_t i0)
+{
+    setParametersFromPropertyManager();
+
+    if(!m_matrixWorkspace) {
+        throw std::invalid_argument("No matrix workspace assigned - can not create domain.");
+    }
+
+    SeqDomain *seqDomain = SeqDomain::create(m_domainType);
+
+    size_t numberOfHistograms = m_matrixWorkspace->getNumberHistograms();
+    for(size_t i = 0; i < numberOfHistograms; ++i) {
+        FunctionDomain1DSpectrumCreator *spectrumDomain = new FunctionDomain1DSpectrumCreator;
+        spectrumDomain->setMatrixWorkspace(m_matrixWorkspace);
+        spectrumDomain->setWorkspaceIndex(i);
+
+        seqDomain->addCreator(IDomainCreator_sptr(spectrumDomain));
+    }
+
+    domain.reset(seqDomain);
+
+    if(!values) {
+        values.reset(new FunctionValues(*domain));
+    } else {
+        values->expand(i0 + domain->size());
+    }
+
+}
+
+Workspace_sptr SeqDomainSpectrumCreator::createOutputWorkspace(const std::string &baseName, IFunction_sptr function, boost::shared_ptr<FunctionDomain> domain, boost::shared_ptr<FunctionValues> values, const std::string &outputWorkspacePropertyName)
+{
+    boost::shared_ptr<SeqDomain> seqDomain = boost::dynamic_pointer_cast<SeqDomain>(domain);
+
+    if(!seqDomain) {
+        throw std::invalid_argument("CreateOutputWorkspace requires SeqDomain.");
+    }
+
+    MatrixWorkspace_sptr outputWs = boost::dynamic_pointer_cast<MatrixWorkspace>(WorkspaceFactory::Instance().create(m_matrixWorkspace));
+
+    for(size_t i = 0; i < seqDomain->getNDomains(); ++i) {
+        FunctionDomain_sptr localDomain;
+        FunctionValues_sptr localValues;
+
+        seqDomain->getDomainAndValues(i, localDomain, localValues);
+        function->function(*localDomain, *localValues);
+
+        const MantidVec& originalXValue = m_matrixWorkspace->readX(i);
+        MantidVec& xValues = outputWs->dataX(i);
+        MantidVec& yValues = outputWs->dataY(i);
+
+        for(size_t j = 0; j < yValues.size(); ++j) {
+            xValues[j] = originalXValue[j];
+            yValues[j] = localValues->getCalculated(j);
+        }
+    }
+
+    if(m_manager && !outputWorkspacePropertyName.empty()) {
+        declareProperty(new WorkspaceProperty<MatrixWorkspace>(outputWorkspacePropertyName, "", Kernel::Direction::Output),
+                        "Result workspace");
+
+        m_manager->setPropertyValue(outputWorkspacePropertyName, baseName + "Workspace");
+        m_manager->setProperty(outputWorkspacePropertyName, outputWs);
+    }
+
+    return outputWs;
+}
+
+size_t SeqDomainSpectrumCreator::getDomainSize() const
+{
+    if(!m_matrixWorkspace) {
+        throw std::invalid_argument("No matrix workspace assigned.");
+    }
+
+    size_t nHist = m_matrixWorkspace->getNumberHistograms();
+    size_t totalSize = 0;
+
+    for(size_t i = 0; i < nHist; ++i) {
+        totalSize += m_matrixWorkspace->dataY(i).size();
+    }
+
+    return totalSize;
+}
+
+void SeqDomainSpectrumCreator::setParametersFromPropertyManager()
+{
+    if(m_manager) {
+        Workspace_sptr workspace = m_manager->getProperty(m_workspacePropertyName);
+
+        setMatrixWorkspace(boost::dynamic_pointer_cast<MatrixWorkspace>(workspace));
+    }
+}
+
+void SeqDomainSpectrumCreator::setMatrixWorkspace(MatrixWorkspace_sptr matrixWorkspace)
+{
+    if(!matrixWorkspace) {
+        throw std::invalid_argument("InputWorkspace must be a valid MatrixWorkspace.");
+    }
+
+    m_matrixWorkspace = matrixWorkspace;
+}
+
+
+
+} // namespace CurveFitting
+} // namespace Mantid