diff --git a/Code/Mantid/Framework/Geometry/inc/MantidGeometry/Crystal/PointGroup.h b/Code/Mantid/Framework/Geometry/inc/MantidGeometry/Crystal/PointGroup.h
index 35c4879f71fe702b7391ead9b3b9e545bd07ec85..f3a0860f1a926d3ed2de26b8698aa8945ec9120d 100644
--- a/Code/Mantid/Framework/Geometry/inc/MantidGeometry/Crystal/PointGroup.h
+++ b/Code/Mantid/Framework/Geometry/inc/MantidGeometry/Crystal/PointGroup.h
@@ -46,7 +46,7 @@ public:
/// Hermann-Mauguin symbol
std::string getSymbol() const;
- CrystalSystem crystalSystem() const { return Cubic; }
+ CrystalSystem crystalSystem() const { return m_crystalSystem; }
/// Return true if the hkls are in same group
bool isEquivalent(const Kernel::V3D &hkl, const Kernel::V3D &hkl2) const;
@@ -56,14 +56,16 @@ public:
/// Returns the same hkl for all equivalent hkls
Kernel::V3D getReflectionFamily(const Kernel::V3D &hkl) const;
-
protected:
bool groupHasNoTranslations(const Group &group) const;
std::vector<Kernel::V3D> getEquivalentSet(const Kernel::V3D &hkl) const;
+ CrystalSystem getCrystalSystemFromGroup() const;
+
std::string m_symbolHM;
std::string m_name;
+ CrystalSystem m_crystalSystem;
};
/// Shared pointer to a PointGroup
diff --git a/Code/Mantid/Framework/Geometry/inc/MantidGeometry/Crystal/PointGroupFactory.h b/Code/Mantid/Framework/Geometry/inc/MantidGeometry/Crystal/PointGroupFactory.h
index 36c9c583dbea2ff8d866ea1fdc32a1345d414fcf..ed748f1d82cc1a460333f8530a15b0d853da66d9 100644
--- a/Code/Mantid/Framework/Geometry/inc/MantidGeometry/Crystal/PointGroupFactory.h
+++ b/Code/Mantid/Framework/Geometry/inc/MantidGeometry/Crystal/PointGroupFactory.h
@@ -87,7 +87,7 @@ public:
std::vector<std::string> getAllPointGroupSymbols() const;
std::vector<std::string>
- getPointGroupSymbols(const PointGroup::CrystalSystem &crystalSystem) const;
+ getPointGroupSymbols(const PointGroup::CrystalSystem &crystalSystem);
void subscribePointGroup(const std::string &hmSymbol,
const std::string &generatorString,
diff --git a/Code/Mantid/Framework/Geometry/src/Crystal/PointGroup.cpp b/Code/Mantid/Framework/Geometry/src/Crystal/PointGroup.cpp
index ecbe2174f8dddfcd11dac99450e73bb156ee666a..81180588d552b1ea2d2bde8e2b6767f9b005540c 100644
--- a/Code/Mantid/Framework/Geometry/src/Crystal/PointGroup.cpp
+++ b/Code/Mantid/Framework/Geometry/src/Crystal/PointGroup.cpp
@@ -7,6 +7,7 @@
#include "MantidGeometry/Crystal/PointGroupFactory.h"
#include "MantidGeometry/Crystal/SymmetryOperationFactory.h"
+#include "MantidGeometry/Crystal/SymmetryElementFactory.h"
namespace Mantid {
namespace Geometry {
@@ -49,7 +50,7 @@ std::vector<V3D> PointGroup::getEquivalents(const V3D &hkl) const {
* @return :: hkl specific to a family of index-triplets
*/
V3D PointGroup::getReflectionFamily(const Kernel::V3D &hkl) const {
- return *getEquivalentSet(hkl).rbegin();
+ return *getEquivalentSet(hkl).begin();
}
bool PointGroup::groupHasNoTranslations(const Group &group) const {
@@ -68,16 +69,20 @@ bool PointGroup::groupHasNoTranslations(const Group &group) const {
PointGroup::PointGroup(const std::string &symbolHM, const Group &group,
const std::string &description)
: Group(group), m_symbolHM(symbolHM),
- m_name(symbolHM + " (" + description + ")") {}
+ m_name(symbolHM + " (" + description + ")") {
+ m_crystalSystem = getCrystalSystemFromGroup();
+}
PointGroup::PointGroup(const PointGroup &other)
- : Group(other), m_symbolHM(other.m_symbolHM), m_name(other.m_name) {}
+ : Group(other), m_symbolHM(other.m_symbolHM), m_name(other.m_name),
+ m_crystalSystem(other.m_crystalSystem) {}
PointGroup &PointGroup::operator=(const PointGroup &other) {
Group::operator=(other);
m_symbolHM = other.m_symbolHM;
m_name = other.m_name;
+ m_crystalSystem = other.m_crystalSystem;
return *this;
}
@@ -115,7 +120,7 @@ std::vector<V3D> PointGroup::getEquivalentSet(const Kernel::V3D &hkl) const {
equivalents.push_back((*op).matrix() * hkl);
}
- std::sort(equivalents.begin(), equivalents.end());
+ std::sort(equivalents.begin(), equivalents.end(), std::greater<V3D>());
equivalents.erase(std::unique(equivalents.begin(), equivalents.end()),
equivalents.end());
@@ -123,6 +128,60 @@ std::vector<V3D> PointGroup::getEquivalentSet(const Kernel::V3D &hkl) const {
return equivalents;
}
+PointGroup::CrystalSystem PointGroup::getCrystalSystemFromGroup() const {
+ std::map<std::string, std::set<V3D> > symbolMap;
+
+ for (auto op = m_allOperations.begin(); op != m_allOperations.end(); ++op) {
+ SymmetryElementWithAxis_sptr element =
+ boost::dynamic_pointer_cast<SymmetryElementWithAxis>(
+ SymmetryElementFactory::Instance().createSymElement(*op));
+
+ if (element) {
+ std::string symbol = element->hmSymbol();
+ V3D axis = element->getAxis();
+
+ symbolMap[symbol].insert(axis);
+ }
+ }
+
+ if (symbolMap["3"].size() == 4) {
+ return Cubic;
+ }
+
+ if (symbolMap["6"].size() == 1) {
+ return Hexagonal;
+ }
+
+ if (symbolMap["3"].size() == 1) {
+ return Trigonal;
+ }
+
+ if (symbolMap["4"].size() == 1) {
+ return Tetragonal;
+ }
+
+ if (symbolMap["2"].size() == 3 ||
+ (symbolMap["2"].size() == 1 && symbolMap["m"].size() == 2)) {
+ return Orthorhombic;
+ }
+
+ if (symbolMap["2"].size() == 1 || symbolMap["m"].size() == 1) {
+ return Monoclinic;
+ }
+
+ return Triclinic;
+
+ std::cout << getName() << ": " << std::endl;
+ for (auto it = symbolMap.begin(); it != symbolMap.end(); ++it) {
+ std::cout << it->first << " ";
+ for (auto k = it->second.begin(); k != it->second.end(); ++k) {
+ std::cout << *k << " ";
+ }
+ std::cout << std::endl;
+ }
+ std::cout << "---------" << std::endl;
+}
+
/** @return a vector with all possible PointGroup objects */
std::vector<PointGroup_sptr> getAllPointGroups() {
std::vector<std::string> allSymbols =
diff --git a/Code/Mantid/Framework/Geometry/src/Crystal/PointGroupFactory.cpp b/Code/Mantid/Framework/Geometry/src/Crystal/PointGroupFactory.cpp
index 01e1d076de97080ed453e2c7321937cbd8a7775f..ffd085e66befde5257d4aea0ad404bb4c0f0d6ad 100644
--- a/Code/Mantid/Framework/Geometry/src/Crystal/PointGroupFactory.cpp
+++ b/Code/Mantid/Framework/Geometry/src/Crystal/PointGroupFactory.cpp
@@ -33,8 +33,7 @@ std::vector<std::string>
PointGroupFactoryImpl::getAllPointGroupSymbols() const {
std::vector<std::string> pointGroups;
- for (auto it = m_generatorMap.begin(); it != m_generatorMap.end();
- ++it) {
+ for (auto it = m_generatorMap.begin(); it != m_generatorMap.end(); ++it) {
pointGroups.push_back(it->first);
}
@@ -44,12 +43,13 @@ PointGroupFactoryImpl::getAllPointGroupSymbols() const {
/// Returns the Hermann-Mauguin symbols of all point groups that belong to a
/// certain crystal system.
std::vector<std::string> PointGroupFactoryImpl::getPointGroupSymbols(
- const PointGroup::CrystalSystem &crystalSystem) const {
+ const PointGroup::CrystalSystem &crystalSystem) {
std::vector<std::string> pointGroups;
- for (auto it = m_crystalSystemMap.begin(); it != m_crystalSystemMap.end();
- ++it) {
- if (it->second == crystalSystem) {
+ for (auto it = m_generatorMap.begin(); it != m_generatorMap.end(); ++it) {
+ PointGroup_sptr pointGroup = getPrototype(it->first);
+
+ if (pointGroup->crystalSystem() == crystalSystem) {
pointGroups.push_back(it->first);
}
}
@@ -184,7 +184,7 @@ PointGroup_sptr PointGroupGenerator::generatePrototype() {
m_description);
}
-DECLARE_POINTGROUP("1", "x,y,z", "Triclinic")
+//DECLARE_POINTGROUP("1", "x,y,z", "Triclinic")
DECLARE_POINTGROUP("-1", "-x,-y,-z", "Triclinic")
DECLARE_POINTGROUP("2/m", "-x,y,-z; x,-y,z", "Monoclinic, unique axis b")
DECLARE_POINTGROUP("112/m", "-x,-y,z; x,y,-z", "Monoclinic, unique axis c")
diff --git a/Code/Mantid/Framework/Geometry/test/PointGroupTest.h b/Code/Mantid/Framework/Geometry/test/PointGroupTest.h
index 73c36b97aac60d32d6d5ccfb0207f0a2cb8a441a..6efb8c8345a3141f8de75fdea8a7a9a13e1d0c45 100644
--- a/Code/Mantid/Framework/Geometry/test/PointGroupTest.h
+++ b/Code/Mantid/Framework/Geometry/test/PointGroupTest.h
@@ -110,68 +110,14 @@ public:
check_point_group("-4m2", V3D(1,2,3), 8, equiv); }
}
}
-/*
- void xtestConstruction()
- {
- TestablePointGroup defaultPointgroup;
-
- TS_ASSERT_EQUALS(defaultPointgroup.m_symmetryOperations.size(), 0);
- }
-
- void xtestAddSymmetryOperation()
- {
- TestablePointGroup pg;
-
- TS_ASSERT_EQUALS(pg.getSymmetryOperations().size(), 0);
-
- SymmetryOperation symOp = SymmetryOperationFactory::Instance().createSymOp("x,y,z");
- pg.addSymmetryOperation(symOp);
- std::vector<SymmetryOperation> ops = pg.getSymmetryOperations();
- TS_ASSERT_EQUALS(ops.size(), 1);
- TS_ASSERT_EQUALS(ops[0], symOp);
- }
-
- void xtestGenerateTransformationMatrices()
- {
- TestablePointGroup pg;
-
- SymmetryOperation identity = SymmetryOperationFactory::Instance().createSymOp("x,y,z");
- SymmetryOperation inversion = SymmetryOperationFactory::Instance().createSymOp("x,y,z");
- SymmetryOperation mirror = SymmetryOperationFactory::Instance().createSymOp("x,y,-z");
- SymmetryOperation twoFold = SymmetryOperationFactory::Instance().createSymOp("-x,-y,z");
-
- pg.addSymmetryOperation(mirror);
- pg.addSymmetryOperation(twoFold);
-
- std::vector<SymmetryOperation> ops = pg.getSymmetryOperations();
- TS_ASSERT_EQUALS(ops.size(), 2);
-
- std::vector<SymmetryOperation> matrices = pg.generateSymmetryOperations(ops);
-
- // Mirror and 2-fold axis generate inversion, identity is implicit.
- TS_ASSERT_EQUALS(matrices.size(), 4);
-
- auto matrixVectorBegin = matrices.begin();
- auto matrixVectorEnd = matrices.end();
-
- SymmetryOperation identityOp = SymmetryOperationFactory::Instance().createSymOp("x,y,z");
-
- TS_ASSERT_DIFFERS(std::find(matrixVectorBegin, matrixVectorEnd, identity * identityOp), matrixVectorEnd);
- TS_ASSERT_DIFFERS(std::find(matrixVectorBegin, matrixVectorEnd, inversion * identityOp), matrixVectorEnd);
- TS_ASSERT_DIFFERS(std::find(matrixVectorBegin, matrixVectorEnd, mirror * identityOp), matrixVectorEnd);
- TS_ASSERT_DIFFERS(std::find(matrixVectorBegin, matrixVectorEnd, twoFold * identityOp), matrixVectorEnd);
-
- TS_ASSERT_DIFFERS(matrices[0], matrices[1]);
- }
-
- void xtestCrystalSystems()
+ 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["2/m (Monoclinic, unique axis b)"] = PointGroup::Monoclinic;
+ crystalSystemsMap["112/m (Monoclinic, unique axis c)"] = PointGroup::Monoclinic;
crystalSystemsMap["mmm (Orthorombic)"] = PointGroup::Orthorhombic;
crystalSystemsMap["4/m (Tetragonal)"] = PointGroup::Tetragonal;
crystalSystemsMap["4/mmm (Tetragonal)"] = PointGroup::Tetragonal;
@@ -190,7 +136,7 @@ public:
}
}
- void xtestCrystalSystemMap()
+ void testCrystalSystemMap()
{
std::vector<PointGroup_sptr> pointgroups = getAllPointGroups();
PointGroupCrystalSystemMap pgMap = getPointGroupsByCrystalSystem();
@@ -206,17 +152,6 @@ public:
TS_ASSERT_EQUALS(pgMap.count(PointGroup::Cubic), 2);
}
- void xtestInit()
- {
- PointGroupLaue13 pg;
-
- TS_ASSERT_EQUALS(pg.getEquivalents(V3D(1, 2, 3)).size(), 1);
-
- pg.init();
-
- TS_ASSERT_EQUALS(pg.getEquivalents(V3D(1, 2, 3)).size(), 48);
- }
-*/
void testPerformance()
{
PointGroup_sptr pg =PointGroupFactory::Instance().createPointGroup("m-3m");