From 90ff44ccb32c60555dd5c59ae78f48f3bca891c8 Mon Sep 17 00:00:00 2001
From: Vickie Lynch <lynchve@ornl.gov>
Date: Fri, 3 Feb 2012 14:14:07 -0500
Subject: [PATCH] Refs #4677 Sort by point groups(same as last 3 commits to
iteration33)
---
.../Crystal/inc/MantidCrystal/SortHKL.h | 3 +
Code/Mantid/Framework/Crystal/src/SortHKL.cpp | 71 +++++--
Code/Mantid/Framework/Geometry/CMakeLists.txt | 2 +
.../inc/MantidGeometry/Crystal/PointGroup.h | 197 ++++++++++++++++++
.../Geometry/src/Crystal/PointGroup.cpp | 34 +++
5 files changed, 292 insertions(+), 15 deletions(-)
create mode 100644 Code/Mantid/Framework/Geometry/inc/MantidGeometry/Crystal/PointGroup.h
create mode 100644 Code/Mantid/Framework/Geometry/src/Crystal/PointGroup.cpp
diff --git a/Code/Mantid/Framework/Crystal/inc/MantidCrystal/SortHKL.h b/Code/Mantid/Framework/Crystal/inc/MantidCrystal/SortHKL.h
index b0860650b2c..ec0be7d901f 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 7362d0e5bd7..9afe0cb421c 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));
}
@@ -72,7 +80,19 @@ namespace Crystal
void SortHKL::exec()
{
- PeaksWorkspace_sptr peaksW = getProperty("InputWorkspace");
+ PeaksWorkspace_sptr InPeaksW = getProperty("InputWorkspace");
+ // HKL will be overwritten by equivalent HKL but never seen by user
+ PeaksWorkspace_sptr peaksW = InPeaksW->clone();
+ peaksW->setName("PeaksByEquivalentHKL");
+
+ //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");
@@ -89,16 +109,31 @@ namespace Crystal
t->addColumn("double","Sigma.min");
t->addColumn("double","Sigma.max");
t->addColumn("double","Sigma.median");
+ int NumberPeaks = peaksW->getNumberPeaks();
+ for (int i = 0; i < NumberPeaks; i++)
+ {
+ Peak & peak1 = peaksW->getPeaks()[i];
+ V3D hkl1 = peak1.getHKL();
+ std::string bank1 = peak1.getBankName();
+ for (int j = i+1; j < NumberPeaks; j++)
+ {
+ Peak & peak2 = peaksW->getPeaks()[j];
+ V3D hkl2 = peak2.getHKL();
+ std::string bank2 = peak2.getBankName();
+ if (pointGroup->isEquivalent(hkl1,hkl2) && bank1.compare(bank2) == 0)
+ peaksW->getPeaks()[j].setHKL(hkl1);
+ }
+ }
std::vector< std::pair<std::string, bool> > criteria;
// Sort by detector ID then descending wavelength
+ criteria.push_back( std::pair<std::string, bool>("BankName", true) );
criteria.push_back( std::pair<std::string, bool>("H", true) );
criteria.push_back( std::pair<std::string, bool>("K", true) );
criteria.push_back( std::pair<std::string, bool>("L", true) );
- criteria.push_back( std::pair<std::string, bool>("BankName", true) );
+ InPeaksW->sort(criteria);
peaksW->sort(criteria);
- int NumberPeaks = peaksW->getNumberPeaks();
std::vector<double> data, err;
V3D hkl1;
std::string bank1;
@@ -121,24 +156,31 @@ namespace Crystal
err.push_back(peak2.getSigmaIntensity());
if(i == NumberPeaks-1)
{
+ if(static_cast<int>(data.size()) > 1)
+ {
+ Outliers(data,err);
+ Statistics stats = getStatistics(data);
+ TableRow r = t->appendRow();
+ r <<peak1.getH()<<peak1.getK()<<peak1.getL()<<bank1<<static_cast<int>(data.size())<<stats.mean<< stats.standard_deviation<< stats.minimum<< stats.maximum<< stats.median;
+ stats = getStatistics(err);
+ r <<stats.mean<< stats.standard_deviation<< stats.minimum<< stats.maximum<< stats.median;
+ }
Outliers(data,err);
- Statistics stats = getStatistics(data);
- TableRow r = t->appendRow();
- r <<peak1.getH()<<peak1.getK()<<peak1.getL()<<bank1<<static_cast<int>(data.size())<<stats.mean<< stats.standard_deviation<< stats.minimum<< stats.maximum<< stats.median;
- stats = getStatistics(err);
- r <<stats.mean<< stats.standard_deviation<< stats.minimum<< stats.maximum<< stats.median;
data.clear();
err.clear();
}
}
else
{
- Outliers(data,err);
- Statistics stats = getStatistics(data);
- TableRow r = t->appendRow();
- r <<peak1.getH()<<peak1.getK()<<peak1.getL()<<bank1<<static_cast<int>(data.size())<<stats.mean<< stats.standard_deviation<< stats.minimum<< stats.maximum<< stats.median;
- stats = getStatistics(err);
- r <<stats.mean<< stats.standard_deviation<< stats.minimum<< stats.maximum<< stats.median;
+ if(static_cast<int>(data.size()) > 1)
+ {
+ Outliers(data,err);
+ Statistics stats = getStatistics(data);
+ TableRow r = t->appendRow();
+ r <<peak1.getH()<<peak1.getK()<<peak1.getL()<<bank1<<static_cast<int>(data.size())<<stats.mean<< stats.standard_deviation<< stats.minimum<< stats.maximum<< stats.median;
+ stats = getStatistics(err);
+ r <<stats.mean<< stats.standard_deviation<< stats.minimum<< stats.maximum<< stats.median;
+ }
data.clear();
err.clear();
hkl1 = hkl2;
@@ -154,7 +196,6 @@ namespace Crystal
}
void SortHKL::Outliers(std::vector<double>& data, std::vector<double>& err)
{
- if(static_cast<int>(data.size()) < 2) return;
Statistics stats = getStatistics(data);
if(stats.standard_deviation == 0.)return;
for (int i = static_cast<int>(data.size())-1; i>=0; i--)
diff --git a/Code/Mantid/Framework/Geometry/CMakeLists.txt b/Code/Mantid/Framework/Geometry/CMakeLists.txt
index 761efc023cd..bdcf29dff52 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 00000000000..d523bde9a65
--- /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 00000000000..bb65c429c7a
--- /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
+
--
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