Refs #10247. PoldiPeakCollection can now store a point group

If a PoldiPeakCollection is created from a CrystalStructure, it can be useful to at remember at least the point group from which it has been created.
mantidproject · Sep 17, 2014 · ad05828 · ad05828
1 parent 87c8462
commit ad05828
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Showing 3 changed files with 89 additions and 3 deletions.
diff --git a/Code/Mantid/Framework/SINQ/inc/MantidSINQ/PoldiUtilities/PoldiPeakCollection.h b/Code/Mantid/Framework/SINQ/inc/MantidSINQ/PoldiUtilities/PoldiPeakCollection.h
@@ -72,6 +72,10 @@ class MANTID_SINQ_DLL PoldiPeakCollection
     std::string getProfileFunctionName() const;
     bool hasProfileFunctionName() const;
 
+    void setPointGroup(const Geometry::PointGroup_sptr &pointGroup);
+    Geometry::PointGroup_sptr pointGroup() const;
+
+
     DataObjects::TableWorkspace_sptr asTableWorkspace();
 
 protected:
@@ -87,15 +91,21 @@ class MANTID_SINQ_DLL PoldiPeakCollection
 
     std::string getIntensityTypeFromLog(const API::LogManager_sptr &tableLog);
     std::string getProfileFunctionNameFromLog(const API::LogManager_sptr &tableLog);
+    std::string getPointGroupStringFromLog(const API::LogManager_sptr &tableLog);
 
     std::string getStringValueFromLog(const API::LogManager_sptr &logManager, std::string valueName);
 
     std::string intensityTypeToString(IntensityType type) const;
     IntensityType intensityTypeFromString(std::string typeString) const;
 
+    std::string pointGroupToString(const Geometry::PointGroup_sptr &pointGroup) const;
+    Geometry::PointGroup_sptr pointGroupFromString(const std::string &pointGroupString) const;
+
     std::vector<PoldiPeak_sptr> m_peaks;
     IntensityType m_intensityType;
     std::string m_profileFunctionName;
+
+    Geometry::PointGroup_sptr m_pointGroup;
 };
 
 }

diff --git a/Code/Mantid/Framework/SINQ/src/PoldiUtilities/PoldiPeakCollection.cpp b/Code/Mantid/Framework/SINQ/src/PoldiUtilities/PoldiPeakCollection.cpp
@@ -19,14 +19,16 @@ using namespace Mantid::Kernel;
 PoldiPeakCollection::PoldiPeakCollection(IntensityType intensityType) :
     m_peaks(),
     m_intensityType(intensityType),
-    m_profileFunctionName()
+    m_profileFunctionName(),
+    m_pointGroup()
 {
 }
 
 PoldiPeakCollection::PoldiPeakCollection(const TableWorkspace_sptr &workspace) :
     m_peaks(),
     m_intensityType(Maximum),
-    m_profileFunctionName()
+    m_profileFunctionName(),
+    m_pointGroup()
 {
     if(workspace) {
         constructFromTableWorkspace(workspace);
@@ -36,8 +38,15 @@ PoldiPeakCollection::PoldiPeakCollection(const TableWorkspace_sptr &workspace) :
 PoldiPeakCollection::PoldiPeakCollection(const Geometry::CrystalStructure_sptr &crystalStructure, double dMin, double dMax) :
     m_peaks(),
     m_intensityType(Maximum),
-    m_profileFunctionName()
+    m_profileFunctionName(),
+    m_pointGroup()
 {
+    if(!crystalStructure) {
+        throw std::invalid_argument("Cannot create PoldiPeakCollection from invalid CrystalStructure.");
+    }
+
+    m_pointGroup = pointGroupFromString(pointGroupToString(crystalStructure->pointGroup()));
+
     std::vector<V3D> uniqueHKL = crystalStructure->getUniqueHKLs(dMin, dMax);
     std::vector<double> dValues = crystalStructure->getDValues(uniqueHKL);
 
@@ -102,6 +111,16 @@ bool PoldiPeakCollection::hasProfileFunctionName() const
     return !m_profileFunctionName.empty();
 }
 
+void PoldiPeakCollection::setPointGroup(const PointGroup_sptr &pointGroup)
+{
+    m_pointGroup = pointGroup;
+}
+
+PointGroup_sptr PoldiPeakCollection::pointGroup() const
+{
+    return m_pointGroup;
+}
+
 TableWorkspace_sptr PoldiPeakCollection::asTableWorkspace()
 {
     TableWorkspace_sptr peaks = boost::dynamic_pointer_cast<TableWorkspace>(WorkspaceFactory::Instance().createTable());
@@ -127,6 +146,7 @@ void PoldiPeakCollection::dataToTableLog(const TableWorkspace_sptr &table)
     LogManager_sptr tableLog = table->logs();
     tableLog->addProperty<std::string>("IntensityType", intensityTypeToString(m_intensityType));
     tableLog->addProperty<std::string>("ProfileFunctionName", m_profileFunctionName);
+    tableLog->addProperty<std::string>("PointGroup", pointGroupToString(m_pointGroup));
 }
 
 void PoldiPeakCollection::peaksToTable(const TableWorkspace_sptr &table)
@@ -200,6 +220,7 @@ void PoldiPeakCollection::recoverDataFromLog(const TableWorkspace_sptr &tableWor
 
     m_intensityType = intensityTypeFromString(getIntensityTypeFromLog(tableLog));
     m_profileFunctionName = getProfileFunctionNameFromLog(tableLog);
+    m_pointGroup = pointGroupFromString(getPointGroupStringFromLog(tableLog));
 }
 
 std::string PoldiPeakCollection::getIntensityTypeFromLog(const LogManager_sptr &tableLog)
@@ -213,6 +234,11 @@ std::string PoldiPeakCollection::getProfileFunctionNameFromLog(const LogManager_
     return getStringValueFromLog(tableLog, "ProfileFunctionName");
 }
 
+std::string PoldiPeakCollection::getPointGroupStringFromLog(const LogManager_sptr &tableLog)
+{
+    return getStringValueFromLog(tableLog, "PointGroup");
+}
+
 std::string PoldiPeakCollection::getStringValueFromLog(const LogManager_sptr &logManager, std::string valueName)
 {
     if(logManager->hasProperty(valueName)) {
@@ -246,5 +272,26 @@ PoldiPeakCollection::IntensityType PoldiPeakCollection::intensityTypeFromString(
     return Maximum;
 }
 
+std::string PoldiPeakCollection::pointGroupToString(const PointGroup_sptr &pointGroup) const
+{
+    if(pointGroup) {
+        return pointGroup->getName();
+    }
+
+    return "";
+}
+
+PointGroup_sptr PoldiPeakCollection::pointGroupFromString(const std::string &pointGroupString) const
+{
+    std::vector<PointGroup_sptr> allPointGroups = getAllPointGroups();
+    for(auto it = allPointGroups.begin(); it != allPointGroups.end(); ++it) {
+        if((*it)->getName() == pointGroupString) {
+            return *it;
+        }
+    }
+
+    return PointGroup_sptr();
+}
+
 }
 }
diff --git a/Code/Mantid/Framework/SINQ/test/PoldiPeakCollectionTest.h b/Code/Mantid/Framework/SINQ/test/PoldiPeakCollectionTest.h
@@ -179,6 +179,33 @@ class PoldiPeakCollectionTest : public CxxTest::TestSuite
         TS_ASSERT_EQUALS(otherCollection.intensityType(), PoldiPeakCollection::Integral);
     }
 
+    void testPointGroup()
+    {
+        PoldiPeakCollection peaks;
+        TS_ASSERT(!peaks.pointGroup());
+
+        PointGroup_sptr m3m = boost::make_shared<PointGroupLaue13>();
+        peaks.setPointGroup(m3m);
+        TS_ASSERT_EQUALS(peaks.pointGroup()->getName(), m3m->getName());
+    }
+
+    void testPointGroupStringConversion()
+    {
+        TestablePoldiPeakCollection peaks;
+        PointGroup_sptr m3m = boost::make_shared<PointGroupLaue13>();
+
+        TS_ASSERT_EQUALS(m3m->getName(), peaks.pointGroupFromString(peaks.pointGroupToString(m3m))->getName());
+    }
+
+    void testGetPointGroupStringFromLog()
+    {
+        TableWorkspace_sptr newDummy(m_dummyData->clone());
+        newDummy->logs()->addProperty<std::string>("PointGroup", "SomeString");
+
+        TestablePoldiPeakCollection peaks;
+        TS_ASSERT_EQUALS(peaks.getPointGroupStringFromLog(newDummy->logs()), "SomeString");
+    }
+
     void testAddPeak()
     {
         PoldiPeakCollection peaks;
@@ -263,6 +290,8 @@ class PoldiPeakCollectionTest : public CxxTest::TestSuite
          */
         PoldiPeakCollection p(structure, dMin, dMax);
 
+        TS_ASSERT_EQUALS(p.pointGroup()->getName(), m3m->getName());
+
         TS_ASSERT_EQUALS(p.peakCount(), 69);
 
         PoldiPeak_sptr peak1 = p.peak(0);