Refs #9993. Integrating point group extension into PoldiPeakCollection

mantidproject · Aug 4, 2014 · 9cc7153 · 9cc7153
1 parent 044e499
commit 9cc7153
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diff --git a/Code/Mantid/Framework/SINQ/inc/MantidSINQ/PoldiUtilities/PoldiPeak.h b/Code/Mantid/Framework/SINQ/inc/MantidSINQ/PoldiUtilities/PoldiPeak.h
@@ -74,6 +74,7 @@ class MANTID_SINQ_DLL PoldiPeak
     static PoldiPeak_sptr create(double qValue);
     static PoldiPeak_sptr create(UncertainValue qValue, UncertainValue intensity);
     static PoldiPeak_sptr create(double qValue, double intensity);
+    static PoldiPeak_sptr create(MillerIndices hkl, double dValue);
     static PoldiPeak_sptr create(MillerIndices hkl, UncertainValue dValue, UncertainValue intensity, UncertainValue fwhmRelative);
 
     static bool greaterThan(const PoldiPeak_sptr &first, const PoldiPeak_sptr &second, UncertainValue (PoldiPeak::*function)() const);

diff --git a/Code/Mantid/Framework/SINQ/inc/MantidSINQ/PoldiUtilities/PoldiPeakCollection.h b/Code/Mantid/Framework/SINQ/inc/MantidSINQ/PoldiUtilities/PoldiPeakCollection.h
@@ -4,6 +4,9 @@
 #include "MantidSINQ/DllConfig.h"
 #include "MantidSINQ/PoldiUtilities/PoldiPeak.h"
 #include "MantidDataObjects/TableWorkspace.h"
+#include "MantidGeometry/Crystal/UnitCell.h"
+#include "MantidGeometry/Crystal/PointGroup.h"
+#include "MantidKernel/V3D.h"
 #include "boost/shared_ptr.hpp"
 
 namespace Mantid {
@@ -43,6 +46,8 @@ class MANTID_SINQ_DLL PoldiPeakCollection
 public:
     PoldiPeakCollection();
     PoldiPeakCollection(DataObjects::TableWorkspace_sptr workspace);
+    PoldiPeakCollection(const Geometry::UnitCell &unitCell, const Geometry::PointGroup_sptr &pointGroup, double dMin, double dMax);
+
     virtual ~PoldiPeakCollection() {}
 
     size_t peakCount() const;
@@ -59,6 +64,9 @@ class MANTID_SINQ_DLL PoldiPeakCollection
     void constructFromTableWorkspace(DataObjects::TableWorkspace_sptr tableWorkspace);
     bool checkColumns(DataObjects::TableWorkspace_sptr tableWorkspace);
 
+    std::vector<Kernel::V3D> getUniqueHKLSet(const Geometry::UnitCell &unitCell, const Geometry::PointGroup_sptr &pointGroup, double dMin, double dMax);
+    void setPeaks(const std::vector<Kernel::V3D> &hkls, const Geometry::UnitCell &unitCell);
+
     std::vector<PoldiPeak_sptr> m_peaks;
 };
 

diff --git a/Code/Mantid/Framework/SINQ/src/PoldiUtilities/PoldiPeak.cpp b/Code/Mantid/Framework/SINQ/src/PoldiUtilities/PoldiPeak.cpp
@@ -134,6 +134,11 @@ PoldiPeak_sptr PoldiPeak::create(double qValue, double intensity)
     return PoldiPeak::create(UncertainValue(qValue), UncertainValue(intensity));
 }
 
+PoldiPeak_sptr PoldiPeak::create(MillerIndices hkl, double dValue)
+{
+    return PoldiPeak_sptr(new PoldiPeak(UncertainValue(dValue), UncertainValue(0.0), UncertainValue(0.0), hkl));
+}
+
 PoldiPeak_sptr PoldiPeak::create(MillerIndices hkl, UncertainValue dValue, UncertainValue intensity, UncertainValue fwhmRelative)
 {
     return PoldiPeak_sptr(new PoldiPeak(dValue, intensity, fwhmRelative, hkl));

diff --git a/Code/Mantid/Framework/SINQ/src/PoldiUtilities/PoldiPeakCollection.cpp b/Code/Mantid/Framework/SINQ/src/PoldiUtilities/PoldiPeakCollection.cpp
@@ -12,6 +12,8 @@ namespace Poldi {
 
 using namespace Mantid::API;
 using namespace Mantid::DataObjects;
+using namespace Mantid::Geometry;
+using namespace Mantid::Kernel;
 
 PoldiPeakCollection::PoldiPeakCollection() :
     m_peaks()
@@ -26,6 +28,13 @@ PoldiPeakCollection::PoldiPeakCollection(TableWorkspace_sptr workspace) :
     }
 }
 
+PoldiPeakCollection::PoldiPeakCollection(const UnitCell &unitCell, const PointGroup_sptr &pointGroup, double dMin, double dMax) :
+    m_peaks()
+{
+    std::vector<V3D> uniqueHKL = getUniqueHKLSet(unitCell, pointGroup, dMin, dMax);
+    setPeaks(uniqueHKL, unitCell);
+}
+
 size_t PoldiPeakCollection::peakCount() const
 {
     return m_peaks.size();
@@ -114,5 +123,42 @@ bool PoldiPeakCollection::checkColumns(TableWorkspace_sptr tableWorkspace)
     return columnNames == shouldNames;
 }
 
+std::vector<V3D> PoldiPeakCollection::getUniqueHKLSet(const UnitCell &unitCell, const PointGroup_sptr &pointGroup, double dMin, double dMax)
+{
+    std::set<V3D> uniqueHKLs;
+
+    int hMax = static_cast<int>(unitCell.a() / dMin);
+    int kMax = static_cast<int>(unitCell.b() / dMin);
+    int lMax = static_cast<int>(unitCell.c() / dMin);
+
+    for(int h = -hMax; h <= hMax; ++h) {
+        for(int k = -kMax; k < kMax; ++k) {
+            for(int l = -lMax; l < lMax; ++l) {
+                V3D hkl(h, k, l);
+                double d = unitCell.d(hkl);
+
+                if(d <= dMax && d >= dMin) {
+                    V3D uniqueHKL = pointGroup->getReflectionFamily(hkl);
+
+                    uniqueHKLs.insert(uniqueHKL);
+                }
+            }
+        }
+    }
+
+    return std::vector<V3D>(uniqueHKLs.begin(), uniqueHKLs.end());
+}
+
+void PoldiPeakCollection::setPeaks(const std::vector<V3D> &hkls, const UnitCell &unitCell)
+{
+    m_peaks.clear();
+
+    for(size_t i = 0; i < hkls.size(); ++i) {
+        double d = unitCell.d(hkls[i]);
+
+        addPeak(PoldiPeak::create(MillerIndices(hkls[i].X(), hkls[i].Y(), hkls[i].Z()), d));
+    }
+}
+
 }
 }