diff --git a/Code/Mantid/Framework/Geometry/inc/MantidGeometry/Crystal/PointGroup.h b/Code/Mantid/Framework/Geometry/inc/MantidGeometry/Crystal/PointGroup.h
index 1f29aabb2b0b45fe731639fa799a88fd28befac2..8148492506f7e6c708eb2d328cb518219068659d 100644
--- a/Code/Mantid/Framework/Geometry/inc/MantidGeometry/Crystal/PointGroup.h
+++ b/Code/Mantid/Framework/Geometry/inc/MantidGeometry/Crystal/PointGroup.h
@@ -25,11 +25,22 @@ namespace Geometry
class MANTID_GEOMETRY_DLL PointGroup
{
public:
+ enum CrystalSystem {
+ Triclinic,
+ Monoclinic,
+ Orthorhombic,
+ Tetragonal,
+ Hexagonal,
+ Trigonal,
+ Cubic
+ };
+
virtual ~PointGroup() {}
/// Name of the point group
virtual std::string getName() = 0;
/// Return true if the hkls are in same group
virtual bool isEquivalent(Kernel::V3D hkl, Kernel::V3D hkl2) = 0;
+ virtual CrystalSystem crystalSystem() const = 0;
/// Returns a vector with all equivalent hkls
std::vector<Kernel::V3D> getEquivalents(const Kernel::V3D &hkl) const;
@@ -61,6 +72,7 @@ namespace Geometry
virtual std::string getName();
/// Return true if the hkls are equivalent.
virtual bool isEquivalent(Kernel::V3D hkl, Kernel::V3D hkl2);
+ virtual PointGroup::CrystalSystem crystalSystem() const;
};
//------------------------------------------------------------------------
@@ -73,6 +85,7 @@ namespace Geometry
virtual std::string getName();
/// Return true if the hkls are equivalent.
virtual bool isEquivalent(Kernel::V3D hkl, Kernel::V3D hkl2);
+ virtual PointGroup::CrystalSystem crystalSystem() const;
};
//------------------------------------------------------------------------
@@ -85,6 +98,7 @@ namespace Geometry
virtual std::string getName();
/// Return true if the hkls are equivalent.
virtual bool isEquivalent(Kernel::V3D hkl, Kernel::V3D hkl2);
+ virtual PointGroup::CrystalSystem crystalSystem() const;
};
//------------------------------------------------------------------------
@@ -97,6 +111,7 @@ namespace Geometry
virtual std::string getName();
/// Return true if the hkls are equivalent.
virtual bool isEquivalent(Kernel::V3D hkl, Kernel::V3D hkl2);
+ virtual PointGroup::CrystalSystem crystalSystem() const;
};
//------------------------------------------------------------------------
@@ -109,6 +124,7 @@ namespace Geometry
virtual std::string getName();
/// Return true if the hkls are equivalent.
virtual bool isEquivalent(Kernel::V3D hkl, Kernel::V3D hkl2);
+ virtual PointGroup::CrystalSystem crystalSystem() const;
};
//------------------------------------------------------------------------
@@ -121,6 +137,7 @@ namespace Geometry
virtual std::string getName();
/// Return true if the hkls are equivalent.
virtual bool isEquivalent(Kernel::V3D hkl, Kernel::V3D hkl2);
+ virtual PointGroup::CrystalSystem crystalSystem() const;
};
//------------------------------------------------------------------------
@@ -133,6 +150,7 @@ namespace Geometry
virtual std::string getName();
/// Return true if the hkls are equivalent.
virtual bool isEquivalent(Kernel::V3D hkl, Kernel::V3D hkl2);
+ virtual PointGroup::CrystalSystem crystalSystem() const;
};
//------------------------------------------------------------------------
@@ -145,6 +163,7 @@ namespace Geometry
virtual std::string getName();
/// Return true if the hkls are equivalent.
virtual bool isEquivalent(Kernel::V3D hkl, Kernel::V3D hkl2);
+ virtual PointGroup::CrystalSystem crystalSystem() const;
};
//------------------------------------------------------------------------
@@ -157,6 +176,7 @@ namespace Geometry
virtual std::string getName();
/// Return true if the hkls are equivalent.
virtual bool isEquivalent(Kernel::V3D hkl, Kernel::V3D hkl2);
+ virtual PointGroup::CrystalSystem crystalSystem() const;
};
//------------------------------------------------------------------------
@@ -169,6 +189,7 @@ namespace Geometry
virtual std::string getName();
/// Return true if the hkls are equivalent.
virtual bool isEquivalent(Kernel::V3D hkl, Kernel::V3D hkl2);
+ virtual PointGroup::CrystalSystem crystalSystem() const;
};
//------------------------------------------------------------------------
@@ -181,6 +202,7 @@ namespace Geometry
virtual std::string getName();
/// Return true if the hkls are equivalent.
virtual bool isEquivalent(Kernel::V3D hkl, Kernel::V3D hkl2);
+ virtual PointGroup::CrystalSystem crystalSystem() const;
};
//------------------------------------------------------------------------
@@ -193,6 +215,7 @@ namespace Geometry
virtual std::string getName();
/// Return true if the hkls are equivalent.
virtual bool isEquivalent(Kernel::V3D hkl, Kernel::V3D hkl2);
+ virtual PointGroup::CrystalSystem crystalSystem() const;
};
//------------------------------------------------------------------------
@@ -205,6 +228,7 @@ namespace Geometry
virtual std::string getName();
/// Return true if the hkls are equivalent.
virtual bool isEquivalent(Kernel::V3D hkl, Kernel::V3D hkl2);
+ virtual PointGroup::CrystalSystem crystalSystem() const;
};
@@ -213,6 +237,11 @@ namespace Geometry
MANTID_GEOMETRY_DLL std::vector<PointGroup_sptr> getAllPointGroups();
+ typedef std::multimap<PointGroup::CrystalSystem, PointGroup_sptr> PointGroupCrystalSystemMap;
+ MANTID_GEOMETRY_DLL PointGroupCrystalSystemMap getPointGroupsByCrystalSystem();
+
+
+
} // namespace Mantid
} // namespace Geometry
diff --git a/Code/Mantid/Framework/Geometry/src/Crystal/PointGroup.cpp b/Code/Mantid/Framework/Geometry/src/Crystal/PointGroup.cpp
index db82f8e36f38838ebcb8b735165bd496b4225887..c243de7813e7603d2d73501e1dcde1177962ae56 100644
--- a/Code/Mantid/Framework/Geometry/src/Crystal/PointGroup.cpp
+++ b/Code/Mantid/Framework/Geometry/src/Crystal/PointGroup.cpp
@@ -169,6 +169,11 @@ namespace Geometry
return (hkl2 == V3D(h,k,l)) || (hkl2 == V3D(-h,-k,-l));
}
+ PointGroup::CrystalSystem PointGroupLaue1::crystalSystem() const
+ {
+ return Triclinic;
+ }
+
PointGroupLaue2::PointGroupLaue2()
{
addSymmetryOperation(boost::make_shared<const SymOpRotationTwoFoldY>());
@@ -191,6 +196,11 @@ namespace Geometry
return (hkl2 == V3D(h,k,l)) || (hkl2 == V3D(-h,-k,-l)) || (hkl2 == V3D(-h,k,-l)) || (hkl2 == V3D(h,-k,l));
}
+ PointGroup::CrystalSystem PointGroupLaue2::crystalSystem() const
+ {
+ return Monoclinic;
+ }
+
PointGroupLaue3::PointGroupLaue3()
{
addSymmetryOperation(boost::make_shared<const SymOpRotationTwoFoldZ>());
@@ -213,6 +223,11 @@ namespace Geometry
return (hkl2 == V3D(h,k,l)) || (hkl2 == V3D(-h,-k,l)) || (hkl2 == V3D(-h,-k,-l)) || (hkl2 == V3D(h,k,-l));
}
+ PointGroup::CrystalSystem PointGroupLaue3::crystalSystem() const
+ {
+ return Monoclinic;
+ }
+
PointGroupLaue4::PointGroupLaue4()
{
addSymmetryOperation(boost::make_shared<const SymOpRotationTwoFoldX>());
@@ -238,6 +253,11 @@ namespace Geometry
|| (hkl2 == V3D(h,-k,l)) || (hkl2 == V3D(-h,k,l));
}
+ PointGroup::CrystalSystem PointGroupLaue4::crystalSystem() const
+ {
+ return Orthorhombic;
+ }
+
PointGroupLaue5::PointGroupLaue5()
{
addSymmetryOperation(boost::make_shared<const SymOpRotationFourFoldZ>());
@@ -262,6 +282,11 @@ namespace Geometry
|| (hkl2 == V3D(k,-h,-l)) || (hkl2 == V3D(-k,h,-l));
}
+ PointGroup::CrystalSystem PointGroupLaue5::crystalSystem() const
+ {
+ return Tetragonal;
+ }
+
PointGroupLaue6::PointGroupLaue6()
{
addSymmetryOperation(boost::make_shared<const SymOpRotationFourFoldZ>());
@@ -290,6 +315,11 @@ namespace Geometry
|| (hkl2 == V3D(k,h,l));
}
+ PointGroup::CrystalSystem PointGroupLaue6::crystalSystem() const
+ {
+ return Tetragonal;
+ }
+
PointGroupLaue7::PointGroupLaue7()
{
addSymmetryOperation(boost::make_shared<const SymOpRotationThreeFoldZHexagonal>());
@@ -313,6 +343,11 @@ namespace Geometry
|| (hkl2 == V3D(-h,-k,-l)) || (hkl2 == V3D(k,-h+k,-l)) || (hkl2 == V3D(h-k,h,-l));
}
+ PointGroup::CrystalSystem PointGroupLaue7::crystalSystem() const
+ {
+ return Trigonal;
+ }
+
PointGroupLaue8::PointGroupLaue8()
{
addSymmetryOperation(boost::make_shared<const SymOpRotationThreeFoldZHexagonal>());
@@ -339,6 +374,11 @@ namespace Geometry
|| (hkl2 == V3D(k,h,l)) || (hkl2 == V3D(h-k,-k,l)) || (hkl2 == V3D(-h,-h+k,l));
}
+ PointGroup::CrystalSystem PointGroupLaue8::crystalSystem() const
+ {
+ return Trigonal;
+ }
+
PointGroupLaue9::PointGroupLaue9()
{
addSymmetryOperation(boost::make_shared<const SymOpRotationThreeFoldZHexagonal>());
@@ -365,6 +405,11 @@ namespace Geometry
|| (hkl2 == V3D(k,h,l)) || (hkl2 == V3D(h-k,-k,l)) || (hkl2 == V3D(-h,-h+k,l));
}
+ PointGroup::CrystalSystem PointGroupLaue9::crystalSystem() const
+ {
+ return Trigonal;
+ }
+
PointGroupLaue10::PointGroupLaue10()
{
addSymmetryOperation(boost::make_shared<const SymOpRotationSixFoldZHexagonal>());
@@ -390,6 +435,11 @@ namespace Geometry
|| (hkl2 == V3D(h,k,-l)) || (hkl2 == V3D(-k,h-k,-l)) || (hkl2 == V3D(-h+k,-h,-l));
}
+ PointGroup::CrystalSystem PointGroupLaue10::crystalSystem() const
+ {
+ return Hexagonal;
+ }
+
PointGroupLaue11::PointGroupLaue11()
{
addSymmetryOperation(boost::make_shared<const SymOpRotationSixFoldZHexagonal>());
@@ -420,6 +470,11 @@ namespace Geometry
|| (hkl2 == V3D(k,h,l)) || (hkl2 == V3D(h-k,-k,l)) || (hkl2 == V3D(-h,-h+k,l));
}
+ PointGroup::CrystalSystem PointGroupLaue11::crystalSystem() const
+ {
+ return Hexagonal;
+ }
+
PointGroupLaue12::PointGroupLaue12()
{
addSymmetryOperation(boost::make_shared<const SymOpRotationThreeFold111>());
@@ -451,6 +506,11 @@ namespace Geometry
|| (hkl2 == V3D(k,-l,h)) || (hkl2 == V3D(-k,l,h)) || (hkl2 == V3D(k,l,-h));
}
+ PointGroup::CrystalSystem PointGroupLaue12::crystalSystem() const
+ {
+ return Cubic;
+ }
+
PointGroupLaue13::PointGroupLaue13()
{
addSymmetryOperation(boost::make_shared<const SymOpRotationThreeFold111>());
@@ -490,6 +550,11 @@ namespace Geometry
|| (hkl2 == V3D(-l,k,-h)) || (hkl2 == V3D(l,-k,-h)) || (hkl2 == V3D(l,k,h));
}
+ PointGroup::CrystalSystem PointGroupLaue13::crystalSystem() const
+ {
+ return Cubic;
+ }
+
/** @return a vector with all possible PointGroup objects */
std::vector<PointGroup_sptr> getAllPointGroups()
{
@@ -510,6 +575,18 @@ namespace Geometry
return out;
}
+ PointGroupCrystalSystemMap getPointGroupsByCrystalSystem()
+ {
+ PointGroupCrystalSystemMap map;
+
+ std::vector<PointGroup_sptr> pointGroups = getAllPointGroups();
+ for(size_t i = 0; i < pointGroups.size(); ++i) {
+ map.insert(std::make_pair(pointGroups[i]->crystalSystem(), pointGroups[i]));
+ }
+
+ return map;
+ }
+
} // namespace Mantid
diff --git a/Code/Mantid/Framework/Geometry/test/PointGroupTest.h b/Code/Mantid/Framework/Geometry/test/PointGroupTest.h
index 6967b29ec58a63e461e45ed7ecc168fbef5df443..ffab380daf0a672eb85638f35bec60eaf934c8ab 100644
--- a/Code/Mantid/Framework/Geometry/test/PointGroupTest.h
+++ b/Code/Mantid/Framework/Geometry/test/PointGroupTest.h
@@ -182,6 +182,46 @@ public:
TS_ASSERT_DIFFERS(matrices[0], matrices[1]);
}
+ void testCrystalSystems()
+ {
+ std::map<std::string, PointGroup::CrystalSystem> crystalSystemsMap;
+ crystalSystemsMap["-1 (Triclinic)"] = PointGroup::Triclinic;
+ crystalSystemsMap["1 2/m 1 (Monoclinic, unique axis b)"] = PointGroup::Monoclinic;
+ crystalSystemsMap["1 1 2/m (Monoclinic, unique axis c)"] = PointGroup::Monoclinic;
+ crystalSystemsMap["mmm (Orthorombic)"] = PointGroup::Orthorhombic;
+ crystalSystemsMap["4/m (Tetragonal)"] = PointGroup::Tetragonal;
+ crystalSystemsMap["4/mmm (Tetragonal)"] = PointGroup::Tetragonal;
+ crystalSystemsMap["-3 (Trigonal - Hexagonal)"] = PointGroup::Trigonal;
+ crystalSystemsMap["-3m1 (Trigonal - Rhombohedral)"] = PointGroup::Trigonal;
+ crystalSystemsMap["-31m (Trigonal - Rhombohedral)"] = PointGroup::Trigonal;
+ crystalSystemsMap["6/m (Hexagonal)"] = PointGroup::Hexagonal;
+ crystalSystemsMap["6/mmm (Hexagonal)"] = PointGroup::Hexagonal;
+ crystalSystemsMap["m-3 (Cubic)"] = PointGroup::Cubic;
+ crystalSystemsMap["m-3m (Cubic)"] = PointGroup::Cubic;
+
+ std::vector<PointGroup_sptr> pointgroups = getAllPointGroups();
+
+ for(size_t i = 0; i < pointgroups.size(); ++i) {
+ TSM_ASSERT_EQUALS(pointgroups[i]->getName() + ": Unexpected crystal system.", pointgroups[i]->crystalSystem(), crystalSystemsMap[pointgroups[i]->getName()]);
+ }
+ }
+
+ void testCrystalSystemMap()
+ {
+ std::vector<PointGroup_sptr> pointgroups = getAllPointGroups();
+ PointGroupCrystalSystemMap pgMap = getPointGroupsByCrystalSystem();
+
+ TS_ASSERT_EQUALS(pointgroups.size(), pgMap.size());
+
+ TS_ASSERT_EQUALS(pgMap.count(PointGroup::Triclinic), 1);
+ TS_ASSERT_EQUALS(pgMap.count(PointGroup::Monoclinic), 2);
+ TS_ASSERT_EQUALS(pgMap.count(PointGroup::Orthorhombic), 1);
+ TS_ASSERT_EQUALS(pgMap.count(PointGroup::Tetragonal), 2);
+ TS_ASSERT_EQUALS(pgMap.count(PointGroup::Trigonal), 3);
+ TS_ASSERT_EQUALS(pgMap.count(PointGroup::Hexagonal), 2);
+ TS_ASSERT_EQUALS(pgMap.count(PointGroup::Cubic), 2);
+ }
+
private:
class TestablePointGroup : public PointGroup
{
@@ -194,6 +234,7 @@ private:
MOCK_METHOD0(getName, std::string());
MOCK_METHOD2(isEquivalent, bool(V3D hkl, V3D hkl2));
+ MOCK_CONST_METHOD0(crystalSystem, PointGroup::CrystalSystem());
};
};