diff --git a/Code/Mantid/Framework/Crystal/inc/MantidCrystal/SortHKL.h b/Code/Mantid/Framework/Crystal/inc/MantidCrystal/SortHKL.h
index b0860650b2c2ff917e7dab48331f0800c04575aa..ec0be7d901f53915830ccf50a3bf6560f89287a8 100644
--- a/Code/Mantid/Framework/Crystal/inc/MantidCrystal/SortHKL.h
+++ b/Code/Mantid/Framework/Crystal/inc/MantidCrystal/SortHKL.h
@@ -3,6 +3,7 @@
#include "MantidKernel/System.h"
#include "MantidAPI/Algorithm.h"
+#include "MantidGeometry/Crystal/PointGroup.h"
namespace Mantid
{
@@ -29,6 +30,8 @@ namespace Crystal
virtual const std::string category() const { return "Crystal;DataHandling\\Text";}
private:
+ /// Point Groups possible
+ std::vector<Mantid::Geometry::PointGroup_sptr> m_pointGroups;
/// Sets documentation strings for this algorithm
virtual void initDocs();
/// Initialise the properties
diff --git a/Code/Mantid/Framework/Crystal/src/SortHKL.cpp b/Code/Mantid/Framework/Crystal/src/SortHKL.cpp
index 7362d0e5bd7b893f94c5445785af0683336b84dc..72765052b660324c9250f536e30a82c8f65d84e5 100644
--- a/Code/Mantid/Framework/Crystal/src/SortHKL.cpp
+++ b/Code/Mantid/Framework/Crystal/src/SortHKL.cpp
@@ -8,6 +8,7 @@
#include "MantidDataObjects/Peak.h"
#include "MantidDataObjects/PeaksWorkspace.h"
#include "MantidGeometry/Instrument/RectangularDetector.h"
+#include "MantidGeometry/Crystal/PointGroup.h"
#include "MantidKernel/Strings.h"
#include "MantidKernel/System.h"
#include "MantidKernel/Utils.h"
@@ -37,6 +38,7 @@ namespace Crystal
*/
SortHKL::SortHKL()
{
+ m_pointGroups = getAllPointGroups();
}
//----------------------------------------------------------------------------------------------
@@ -62,6 +64,12 @@ namespace Crystal
{
declareProperty(new WorkspaceProperty<PeaksWorkspace>("InputWorkspace","",Direction::InOut),
"An input PeaksWorkspace with an instrument.");
+ std::vector<std::string> propOptions;
+ for (size_t i=0; i<m_pointGroups.size(); ++i)
+ propOptions.push_back( m_pointGroups[i]->getName() );
+ declareProperty("PointGroup", propOptions[0],new ListValidator(propOptions),
+ "Which point group applies to this crystal?");
+
declareProperty(new WorkspaceProperty<API::ITableWorkspace>("DuplicatesStatisticsTable","Statistics",Direction::Output));
}
@@ -73,6 +81,14 @@ namespace Crystal
{
PeaksWorkspace_sptr peaksW = getProperty("InputWorkspace");
+ //Use the primitive by default
+ PointGroup_sptr pointGroup(new PointGroupLaue1());
+ //Get it from the property
+ std::string pointGroupName = getPropertyValue("PointGroup");
+ for (size_t i=0; i<m_pointGroups.size(); ++i)
+ if (m_pointGroups[i]->getName() == pointGroupName)
+ pointGroup = m_pointGroups[i];
+
API::ITableWorkspace_sptr t = WorkspaceFactory::Instance().createTable("TableWorkspace");
t->addColumn("double","h");
t->addColumn("double","k");
@@ -115,7 +131,7 @@ namespace Crystal
Peak & peak2 = peaksW->getPeaks()[i];
V3D hkl2 = peak2.getHKL();
std::string bank2 = peak2.getBankName();
- if (hkl1 == hkl2 && bank1.compare(bank2) == 0)
+ if (pointGroup->isEquivalent(hkl1,hkl2) && bank1.compare(bank2) == 0)
{
data.push_back(peak2.getIntensity());
err.push_back(peak2.getSigmaIntensity());
diff --git a/Code/Mantid/Framework/Geometry/CMakeLists.txt b/Code/Mantid/Framework/Geometry/CMakeLists.txt
index 761efc023cd4bf01f83ea801db9a4837ff825b84..bdcf29dff5224f45445195923b305dc801e19cf7 100644
--- a/Code/Mantid/Framework/Geometry/CMakeLists.txt
+++ b/Code/Mantid/Framework/Geometry/CMakeLists.txt
@@ -3,6 +3,7 @@ set ( SRC_FILES
src/Crystal/IndexingUtils.cpp
src/Crystal/ReducedCell.cpp
src/Crystal/OrientedLattice.cpp
+ src/Crystal/PointGroup.cpp
src/Crystal/ReflectionCondition.cpp
src/Crystal/UnitCell.cpp
src/IObjComponent.cpp
@@ -96,6 +97,7 @@ set ( INC_FILES
inc/MantidGeometry/Crystal/IndexingUtils.h
inc/MantidGeometry/Crystal/ReducedCell.h
inc/MantidGeometry/Crystal/OrientedLattice.h
+ inc/MantidGeometry/Crystal/PointGroup.h
inc/MantidGeometry/Crystal/ReflectionCondition.h
inc/MantidGeometry/Crystal/UnitCell.h
inc/MantidGeometry/DllConfig.h
diff --git a/Code/Mantid/Framework/Geometry/inc/MantidGeometry/Crystal/PointGroup.h b/Code/Mantid/Framework/Geometry/inc/MantidGeometry/Crystal/PointGroup.h
new file mode 100644
index 0000000000000000000000000000000000000000..d523bde9a65a567e70893af4cd218b81ee7fb946
--- /dev/null
+++ b/Code/Mantid/Framework/Geometry/inc/MantidGeometry/Crystal/PointGroup.h
@@ -0,0 +1,197 @@
+#ifndef MANTID_GEOMETRY_POINTGROUP_H_
+#define MANTID_GEOMETRY_POINTGROUP_H_
+
+#include "MantidGeometry/DllConfig.h"
+#include "MantidKernel/V3D.h"
+#include <boost/shared_ptr.hpp>
+#include <vector>
+#include <string>
+
+namespace Mantid
+{
+namespace Geometry
+{
+
+ using Kernel::V3D;
+ /** A class containing the Point Groups for a crystal.
+ *
+ * @author Vickie Lynch
+ * @date 2012-02-02
+ */
+ class MANTID_GEOMETRY_DLL PointGroup
+ {
+ public:
+ PointGroup() {}
+ virtual ~PointGroup() {}
+ /// Name of the point group
+ virtual std::string getName() = 0;
+ /// Return true if the hkls are in same group
+ virtual bool isEquivalent(V3D hkl, V3D hkl2) = 0;
+ };
+
+ //------------------------------------------------------------------------
+ /** -1 (Triclinic) PointGroup */
+ class MANTID_GEOMETRY_DLL PointGroupLaue1 : public PointGroup
+ {
+ public:
+ /// Name of the point group
+ virtual std::string getName() { return "-1 (Triclinic)"; }
+ /// Return true if the hkls are equivalent.
+ virtual bool isEquivalent(V3D hkl, V3D hkl2)
+ { double h=hkl[0];double k=hkl[1];double l=hkl[2]; return (hkl2 == V3D(h,k,l)) || (hkl2 == V3D(-h,-k,-l)); }
+ };
+
+ //------------------------------------------------------------------------
+ /** 1 2/m 1 (Monoclinic, unique axis b) PointGroup */
+ class MANTID_GEOMETRY_DLL PointGroupLaue2 : public PointGroup
+ {
+ public:
+ /// Name of the point group
+ virtual std::string getName() { return "1 2/m 1 (Monoclinic, unique axis b)"; }
+ /// Return true if the hkls are equivalent.
+ virtual bool isEquivalent(V3D hkl, V3D hkl2)
+ { double h=hkl[0];double k=hkl[1];double l=hkl[2]; return (hkl2 == V3D(h,k,l)) || (hkl2 == V3D(-h,-k,-l)) || (hkl2 == V3D(-h,k,-l)) || (hkl2 == V3D(h,-k,l)); }
+ };
+
+ //------------------------------------------------------------------------
+ /** 1 1 2/m (Monoclinic, unique axis c) PointGroup */
+ class MANTID_GEOMETRY_DLL PointGroupLaue3 : public PointGroup
+ {
+ public:
+ /// Name of the point group
+ virtual std::string getName() { return "1 1 2/m (Monoclinic, unique axis c)"; }
+ /// Return true if the hkls are equivalent.
+ virtual bool isEquivalent(V3D hkl, V3D hkl2)
+ { double h=hkl[0];double k=hkl[1];double l=hkl[2]; return (hkl2 == V3D(h,k,l)) || (hkl2 == V3D(-h,-k,l)) || (hkl2 == V3D(-h,-k,-l)) || (hkl2 == V3D(h,k,-l)); }
+ };
+
+ //------------------------------------------------------------------------
+ /** mmm (Orthorombic) PointGroup */
+ class MANTID_GEOMETRY_DLL PointGroupLaue4 : public PointGroup
+ {
+ public:
+ /// Name of the point group
+ virtual std::string getName() { return "mmm (Orthorombic)"; }
+ /// Return true if the hkls are equivalent.
+ virtual bool isEquivalent(V3D hkl, V3D hkl2)
+ { double h=hkl[0];double k=hkl[1];double l=hkl[2]; return (hkl2 == V3D(h,k,l)) || (hkl2 == V3D(-h,-k,l)) || (hkl2 == V3D(-h,k,-l)) || (hkl2 == V3D(h,-k,-l)) || (hkl2 == V3D(-h,-k,-l)) || (hkl2 == V3D(h,k,-l)) || (hkl2 == V3D(h,-k,l)) || (hkl2 == V3D(-h,k,l)); }
+ };
+
+ //------------------------------------------------------------------------
+ /** 4/m (Tetragonal) PointGroup */
+ class MANTID_GEOMETRY_DLL PointGroupLaue5 : public PointGroup
+ {
+ public:
+ /// Name of the point group
+ virtual std::string getName() { return "4/m (Tetragonal)"; }
+ /// Return true if the hkls are equivalent.
+ virtual bool isEquivalent(V3D hkl, V3D hkl2)
+ { double h=hkl[0];double k=hkl[1];double l=hkl[2]; return (hkl2 == V3D(h,k,l)) || (hkl2 == V3D(-h,-k,l)) || (hkl2 == V3D(-k,h,l)) || (hkl2 == V3D(k,-h,l)) || (hkl2 == V3D(-h,-k,-l)) || (hkl2 == V3D(h,k,-l)) || (hkl2 == V3D(k,-h,-l)) || (hkl2 == V3D(-k,h,-l)); }
+ };
+
+ //------------------------------------------------------------------------
+ /** 4/mmm (Tetragonal) PointGroup */
+ class MANTID_GEOMETRY_DLL PointGroupLaue6 : public PointGroup
+ {
+ public:
+ /// Name of the point group
+ virtual std::string getName() { return "4/mmm (Tetragonal)"; }
+ /// Return true if the hkls are equivalent.
+ virtual bool isEquivalent(V3D hkl, V3D hkl2)
+ { double h=hkl[0];double k=hkl[1];double l=hkl[2]; return (hkl2 == V3D(h,k,l)) || (hkl2 == V3D(-h,-k,l)) || (hkl2 == V3D(-k,h,l)) || (hkl2 == V3D(k,-h,l)) || (hkl2 == V3D(-h,k,-l)) || (hkl2 == V3D(h,-k,-l)) || (hkl2 == V3D(k,h,-l)) || (hkl2 == V3D(-k,-h,-l)) || (hkl2 == V3D(-h,-k,-l)) || (hkl2 == V3D(h,k,-l)) || (hkl2 == V3D(k,-h,-l)) || (hkl2 == V3D(-k,h,-l)) || (hkl2 == V3D(h,-k,l)) || (hkl2 == V3D(-h,k,l)) || (hkl2 == V3D(-k,-h,l)) || (hkl2 == V3D(k,h,l)); }
+ };
+
+ //------------------------------------------------------------------------
+ /** -3 (Trigonal - Hexagonal) PointGroup */
+ class MANTID_GEOMETRY_DLL PointGroupLaue7 : public PointGroup
+ {
+ public:
+ /// Name of the point group
+ virtual std::string getName() { return "-3 (Trigonal - Hexagonal)"; }
+ /// Return true if the hkls are equivalent.
+ virtual bool isEquivalent(V3D hkl, V3D hkl2)
+ { double h=hkl[0];double k=hkl[1];double l=hkl[2]; return (hkl2 == V3D(h,k,l)) || (hkl2 == V3D(-k,h-k,l)) || (hkl2 == V3D(-h+k,-h,l)) || (hkl2 == V3D(-h,-k,-l)) || (hkl2 == V3D(k,-h+k,-l)) || (hkl2 == V3D(h-k,h,-l)); }
+ };
+
+ //------------------------------------------------------------------------
+ /** -3m1 (Trigonal - Rhombohedral) PointGroup */
+ class MANTID_GEOMETRY_DLL PointGroupLaue8 : public PointGroup
+ {
+ public:
+ /// Name of the point group
+ virtual std::string getName() { return "-3m1 (Trigonal - Rhombohedral)"; }
+ /// Return true if the hkls are equivalent.
+ virtual bool isEquivalent(V3D hkl, V3D hkl2)
+ { double h=hkl[0];double k=hkl[1];double l=hkl[2]; return (hkl2 == V3D(h,k,l)) || (hkl2 == V3D(-k,h-k,l)) || (hkl2 == V3D(-h+k,-h,l)) || (hkl2 == V3D(-k,-h,-l)) || (hkl2 == V3D(-h+k,k,-l)) || (hkl2 == V3D(h,h-k,-l)) || (hkl2 == V3D(-h,-k,-l)) || (hkl2 == V3D(k,-h+k,-l)) || (hkl2 == V3D(h-k,h,-l)) || (hkl2 == V3D(k,h,l)) || (hkl2 == V3D(h-k,-k,l)) || (hkl2 == V3D(-h,-h+k,l)); }
+ };
+
+ //------------------------------------------------------------------------
+ /** -31m (Trigonal - Rhombohedral) PointGroup */
+ class MANTID_GEOMETRY_DLL PointGroupLaue9 : public PointGroup
+ {
+ public:
+ /// Name of the point group
+ virtual std::string getName() { return "-31m (Trigonal - Rhombohedral)"; }
+ /// Return true if the hkls are equivalent.
+ virtual bool isEquivalent(V3D hkl, V3D hkl2)
+ { double h=hkl[0];double k=hkl[1];double l=hkl[2]; return (hkl2 == V3D(h,k,l)) || (hkl2 == V3D(-k,h-k,l)) || (hkl2 == V3D(-h+k,-h,l)) || (hkl2 == V3D(k,h,-l)) || (hkl2 == V3D(h-k,-k,-l)) || (hkl2 == V3D(-h,-h+k,-l)) || (hkl2 == V3D(-h,-k,-l)) || (hkl2 == V3D(k,-h+k,-l)) || (hkl2 == V3D(h-k,h,-l)) || (hkl2 == V3D(-k,-h,l)) || (hkl2 == V3D(-h+k,k,l)) || (hkl2 == V3D(h,h-k,l)); }
+ };
+
+ //------------------------------------------------------------------------
+ /** 6/m (Hexagonal) PointGroup */
+ class MANTID_GEOMETRY_DLL PointGroupLaue10 : public PointGroup
+ {
+ public:
+ /// Name of the point group
+ virtual std::string getName() { return "6/m (Hexagonal)"; }
+ /// Return true if the hkls are equivalent.
+ virtual bool isEquivalent(V3D hkl, V3D hkl2)
+ { double h=hkl[0];double k=hkl[1];double l=hkl[2]; return (hkl2 == V3D(h,k,l)) || (hkl2 == V3D(-k,h-k,l)) || (hkl2 == V3D(-h+k,-h,l)) || (hkl2 == V3D(-h,-k,l)) || (hkl2 == V3D(k,-h+k,l)) || (hkl2 == V3D(h-k,h,l)) || (hkl2 == V3D(-h,-k,-l)) || (hkl2 == V3D(k,-h+k,-l)) || (hkl2 == V3D(h-k,h,-l)) || (hkl2 == V3D(h,k,-l)) || (hkl2 == V3D(-k,h-k,-l)) || (hkl2 == V3D(-h+k,-h,-l)); }
+ };
+
+ //------------------------------------------------------------------------
+ /** 6/mmm (Hexagonal) PointGroup */
+ class MANTID_GEOMETRY_DLL PointGroupLaue11 : public PointGroup
+ {
+ public:
+ /// Name of the point group
+ virtual std::string getName() { return "6/mmm (Hexagonal)"; }
+ /// Return true if the hkls are equivalent.
+ virtual bool isEquivalent(V3D hkl, V3D hkl2)
+ { double h=hkl[0];double k=hkl[1];double l=hkl[2]; return (hkl2 == V3D(h,k,l)) || (hkl2 == V3D(-k,h-k,l)) || (hkl2 == V3D(-h+k,-h,l)) || (hkl2 == V3D(-h,-k,l)) || (hkl2 == V3D(k,-h+k,l)) || (hkl2 == V3D(h-k,h,l)) || (hkl2 == V3D(k,h,-l)) || (hkl2 == V3D(h-k,-k,-l)) || (hkl2 == V3D(-h,-h+k,-l)) || (hkl2 == V3D(-k,-h,-l)) || (hkl2 == V3D(-h+k,k,-l)) || (hkl2 == V3D(h,h-k,-l)) || (hkl2 == V3D(-h,-k,-l)) || (hkl2 == V3D(k,-h+k,-l)) || (hkl2 == V3D(h-k,h,-l)) || (hkl2 == V3D(h,k,-l)) || (hkl2 == V3D(-k,h-k,-l)) || (hkl2 == V3D(-h+k,-h,-l)) || (hkl2 == V3D(-k,-h,l)) || (hkl2 == V3D(-h+k,k,l)) || (hkl2 == V3D(h,h-k,l)) || (hkl2 == V3D(k,h,l)) || (hkl2 == V3D(h-k,-k,l)) || (hkl2 == V3D(-h,-h+k,l)); }
+ };
+
+ //------------------------------------------------------------------------
+ /** m-3 (Cubic) PointGroup */
+ class MANTID_GEOMETRY_DLL PointGroupLaue12 : public PointGroup
+ {
+ public:
+ /// Name of the point group
+ virtual std::string getName() { return "m-3 (Cubic)"; }
+ /// Return true if the hkls are equivalent.
+ virtual bool isEquivalent(V3D hkl, V3D hkl2)
+ { double h=hkl[0];double k=hkl[1];double l=hkl[2]; return (hkl2 == V3D(h,k,l)) || (hkl2 == V3D(-h,-k,l)) || (hkl2 == V3D(-h,k,-l)) || (hkl2 == V3D(h,-k,-l)) || (hkl2 == V3D(l,h,k)) || (hkl2 == V3D(l,-h,-k)) || (hkl2 == V3D(-l,-h,k)) || (hkl2 == V3D(-l,h,-k)) || (hkl2 == V3D(k,l,h)) || (hkl2 == V3D(-k,l,-h)) || (hkl2 == V3D(k,-l,-h)) || (hkl2 == V3D(-k,-l,h)) || (hkl2 == V3D(-h,-k,-l)) || (hkl2 == V3D(h,k,-l)) || (hkl2 == V3D(h,-k,l)) || (hkl2 == V3D(-h,k,l)) || (hkl2 == V3D(-l,-h,-k)) || (hkl2 == V3D(-l,h,k)) || (hkl2 == V3D(l,h,-k)) || (hkl2 == V3D(l,-h,k)) || (hkl2 == V3D(-k,-l,-h)) || (hkl2 == V3D(k,-l,h)) || (hkl2 == V3D(-k,l,h)) || (hkl2 == V3D(k,l,-h)); }
+ };
+
+ //------------------------------------------------------------------------
+ /** m-3m (Cubic) PointGroup */
+ class MANTID_GEOMETRY_DLL PointGroupLaue13 : public PointGroup
+ {
+ public:
+ /// Name of the point group
+ virtual std::string getName() { return "m-3m (Cubic)"; }
+ /// Return true if the hkls are equivalent.
+ virtual bool isEquivalent(V3D hkl, V3D hkl2)
+ { double h=hkl[0];double k=hkl[1];double l=hkl[2]; return (hkl2 == V3D(h,k,l)) || (hkl2 == V3D(-h,-k,l)) || (hkl2 == V3D(-h,k,-l)) || (hkl2 == V3D(h,-k,-l)) || (hkl2 == V3D(l,h,k)) || (hkl2 == V3D(l,-h,-k)) || (hkl2 == V3D(-l,-h,k)) || (hkl2 == V3D(-l,h,-k)) || (hkl2 == V3D(k,l,h)) || (hkl2 == V3D(-k,l,-h)) || (hkl2 == V3D(k,-l,-h)) || (hkl2 == V3D(-k,-l,h)) || (hkl2 == V3D(k,h,-l)) || (hkl2 == V3D(-k,-h,-l)) || (hkl2 == V3D(k,-h,l)) || (hkl2 == V3D(-k,h,l)) || (hkl2 == V3D(h,l,-k)) || (hkl2 == V3D(-h,l,k)) || (hkl2 == V3D(-h,-l,-k)) || (hkl2 == V3D(h,-l,k)) || (hkl2 == V3D(l,k,-h)) || (hkl2 == V3D(l,-k,h)) || (hkl2 == V3D(-l,k,h)) || (hkl2 == V3D(-l,-k,-h)) || (hkl2 == V3D(-h,-k,-l)) || (hkl2 == V3D(h,k,-l)) || (hkl2 == V3D(h,-k,l)) || (hkl2 == V3D(-h,k,l)) || (hkl2 == V3D(-l,-h,-k)) || (hkl2 == V3D(-l,h,k)) || (hkl2 == V3D(l,h,-k)) || (hkl2 == V3D(l,-h,k)) || (hkl2 == V3D(-k,-l,-h)) || (hkl2 == V3D(k,-l,h)) || (hkl2 == V3D(-k,l,h)) || (hkl2 == V3D(k,l,-h)) || (hkl2 == V3D(-k,-h,l)) || (hkl2 == V3D(k,h,l)) || (hkl2 == V3D(-k,h,-l)) || (hkl2 == V3D(k,-h,-l)) || (hkl2 == V3D(-h,-l,k)) || (hkl2 == V3D(h,-l,-k)) || (hkl2 == V3D(h,l,k)) || (hkl2 == V3D(-h,l,-k)) || (hkl2 == V3D(-l,-k,h)) || (hkl2 == V3D(-l,k,-h)) || (hkl2 == V3D(l,-k,-h)) || (hkl2 == V3D(l,k,h)); }
+ };
+
+
+ /// Shared pointer to a PointGroup
+ typedef boost::shared_ptr<PointGroup> PointGroup_sptr;
+
+ MANTID_GEOMETRY_DLL std::vector<PointGroup_sptr> getAllPointGroups();
+
+} // namespace Mantid
+} // namespace Geometry
+
+#endif /* MANTID_GEOMETRY_POINTGROUP_H_ */
diff --git a/Code/Mantid/Framework/Geometry/src/Crystal/PointGroup.cpp b/Code/Mantid/Framework/Geometry/src/Crystal/PointGroup.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..bb65c429c7ad0f1abcc866ce58ecaa794118c2b1
--- /dev/null
+++ b/Code/Mantid/Framework/Geometry/src/Crystal/PointGroup.cpp
@@ -0,0 +1,34 @@
+#include "MantidGeometry/Crystal/PointGroup.h"
+#include "MantidKernel/System.h"
+
+namespace Mantid
+{
+namespace Geometry
+{
+
+ /** @return a vector with all possible PointGroup objects */
+ std::vector<PointGroup_sptr> getAllPointGroups()
+ {
+ std::vector<PointGroup_sptr> out;
+ out.push_back(PointGroup_sptr(new PointGroupLaue1() ));
+ out.push_back(PointGroup_sptr(new PointGroupLaue2() ));
+ out.push_back(PointGroup_sptr(new PointGroupLaue3() ));
+ out.push_back(PointGroup_sptr(new PointGroupLaue4() ));
+ out.push_back(PointGroup_sptr(new PointGroupLaue5() ));
+ out.push_back(PointGroup_sptr(new PointGroupLaue6() ));
+ out.push_back(PointGroup_sptr(new PointGroupLaue7() ));
+ out.push_back(PointGroup_sptr(new PointGroupLaue8() ));
+ out.push_back(PointGroup_sptr(new PointGroupLaue9() ));
+ out.push_back(PointGroup_sptr(new PointGroupLaue10() ));
+ out.push_back(PointGroup_sptr(new PointGroupLaue11() ));
+ out.push_back(PointGroup_sptr(new PointGroupLaue12() ));
+ out.push_back(PointGroup_sptr(new PointGroupLaue13() ));
+ return out;
+ }
+
+
+
+
+} // namespace Mantid
+} // namespace Geometry
+