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PointGroupTest.h
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PointGroupTest.h
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#ifndef MANTID_GEOMETRY_POINTGROUPTEST_H_
#define MANTID_GEOMETRY_POINTGROUPTEST_H_
#include <cxxtest/TestSuite.h>
#include <gmock/gmock.h>
#include "MantidKernel/Timer.h"
#include "MantidKernel/Strings.h"
#include "MantidKernel/System.h"
#include <iostream>
#include <iomanip>
#include "MantidGeometry/Crystal/PointGroup.h"
#include <boost/lexical_cast.hpp>
using namespace Mantid;
using namespace Mantid::Kernel;
using namespace Mantid::Geometry;
class PointGroupTest : public CxxTest::TestSuite
{
public:
void check_point_group(std::string name, V3D hkl, size_t numEquiv, V3D * equiv)
{
std::vector<PointGroup_sptr> pgs = getAllPointGroups();
for (size_t i=0; i<pgs.size(); i++)
{
if (pgs[i]->getName().substr(0, name.size()) == name)
{
std::vector<V3D> equivalents = pgs[i]->getEquivalents(hkl);
// check that the number of equivalent reflections is as expected.
TSM_ASSERT_EQUALS(name + ": Expected " + boost::lexical_cast<std::string>(numEquiv) + " equivalents, got " + boost::lexical_cast<std::string>(equivalents.size()) + " instead.", equivalents.size(), numEquiv);
// get reflection family for this hkl
V3D family = pgs[i]->getReflectionFamily(hkl);
for (size_t j=0; j<numEquiv; j++)
{
//std::cout << j << std::endl;
if (!pgs[i]->isEquivalent(hkl, equiv[j]))
{
TSM_ASSERT( name + " : " + hkl.toString() + " is not equivalent to " + equiv[j].toString(), false);
}
// make sure family for equiv[j] is the same as the one for hkl
TS_ASSERT_EQUALS(pgs[i]->getReflectionFamily(equiv[j]), family);
// also make sure that current equivalent is in the collection of equivalents.
TS_ASSERT_DIFFERS(std::find(equivalents.begin(), equivalents.end(), equiv[j]), equivalents.end());
}
return;
}
}
TSM_ASSERT("Point group not found", false);
}
void test_all_point_groups()
{
{ V3D equiv[] = {V3D(1,2,3),V3D(-1,-2,-3)};
check_point_group("-1", V3D(1,2,3), 2, equiv); }
{ V3D equiv[] = {V3D(1,2,3), V3D(-1,-2,-3), V3D(-1,2,-3), V3D(1,-2,3) };
check_point_group("1 2/m 1", V3D(1,2,3), 4, equiv); }
{ V3D equiv[] = {V3D(1,2,3), V3D(-1,-2,3), V3D(-1,-2,-3), V3D(1,2,-3) };
check_point_group("1 1 2/m", V3D(1,2,3), 4, equiv); }
{ V3D equiv[] = {V3D(1,2,3),V3D(-1,-2,3), V3D(-1,2,-3), V3D(1,-2,-3), V3D(-1,-2,-3), V3D(1,2,-3), V3D(1,-2,3), V3D(-1,2,3)};
check_point_group("mmm", V3D(1,2,3), 8, equiv); }
{ V3D equiv[] = {V3D(1,2,3),V3D(-1,-2,3), V3D(-2,1,3), V3D(2,-1,3), V3D(-1,-2,-3), V3D(1,2,-3), V3D(2,-1,-3), V3D(-2,1,-3)};
check_point_group("4/m", V3D(1,2,3), 8, equiv); }
{ V3D equiv[] = {V3D(1,2,3),V3D(-1,-2,3), V3D(-2,1,3), V3D(2,-1,3), V3D(-1,2,-3), V3D(1,-2,-3), V3D(2,1,-3), V3D(-2,-1,-3), V3D(-1,-2,-3), V3D(1,2,-3), V3D(2,-1,-3), V3D(-2,1,-3), V3D(1,-2,3), V3D(-1,2,3),V3D(-2,-1,3), V3D(2,1,3)};
check_point_group("4/mmm", V3D(1,2,3), 16, equiv); }
{ V3D equiv[] = {V3D(1,2,3),V3D(-2,1-2,3), V3D(-1+2,-1,3), V3D(-1,-2,-3), V3D(2,-1+2,-3), V3D(1-2,1,-3)};
check_point_group("-3", V3D(1,2,3), 6, equiv); }
{ V3D equiv[] = {V3D(1,2,3),V3D(-2,1-2,3),V3D(-1+2,-1,3),V3D(2,1,-3),V3D(1-2,-2,-3),V3D(-1,-1+2,-3),V3D(-1,-2,-3),V3D(2,-1+2,-3),V3D(1-2,1,-3),V3D(-2,-1,3),V3D(-1+2,2,3),V3D(1,1-2,3)};
check_point_group("-3m1", V3D(1,2,3), 12, equiv); }
{ V3D equiv[] = {
V3D(1,2,3),V3D(-2,1-2,3),V3D(-1+2,-1,3),
V3D(-2,-1,-3),V3D(-1+2,2,-3),V3D(1,1-2,-3),
V3D(-1,-2,-3),V3D(2,-1+2,-3),V3D(1-2,1,-3),
V3D(2,1,3),V3D(1-2,-2,3),V3D(-1,-1+2,3)};
check_point_group("-31m", V3D(1,2,3), 12, equiv); }
{ V3D equiv[] = {V3D(1,2,3),V3D(-2,1-2,3),V3D(-1+2,-1,3),V3D(-1,-2,3),V3D(2,-1+2,3),V3D(1-2,1,3),V3D(-1,-2,-3),V3D(2,-1+2,-3),V3D(1-2,1,-3),V3D(1,2,-3),V3D(-2,1-2,-3),V3D(-1+2,-1,-3)};
check_point_group("6/m", V3D(1,2,3), 12, equiv); }
{ V3D equiv[] = {V3D(7,2,3),V3D(-2,7-2,3),V3D(-7+2,-7,3),V3D(-7,-2,3),V3D(2,-7+2,3),V3D(7-2,7,3),V3D(2,7,-3),V3D(7-2,-2,-3),V3D(-7,-7+2,-3),V3D(-2,-7,-3),V3D(-7+2,2,-3),V3D(7,7-2,-3),V3D(-7,-2,-3),V3D(2,-7+2,-3),V3D(7-2,7,-3),V3D(7,2,-3),V3D(-2,7-2,-3),V3D(-7+2,-7,-3),V3D(-2,-7,3),V3D(-7+2,2,3),V3D(7,7-2,3),V3D(2,7,3),V3D(7-2,-2,3),V3D(-7,-7+2,3)};
check_point_group("6/mmm", V3D(7,2,3), 24, equiv); }
{ V3D equiv[] = {V3D(1,2,3),V3D(-1,-2,3),V3D(-1,2,-3),V3D(1,-2,-3),V3D(3,1,2),V3D(3,-1,-2),V3D(-3,-1,2),V3D(-3,1,-2),V3D(2,3,1),V3D(-2,3,-1),V3D(2,-3,-1),V3D(-2,-3,1),V3D(-1,-2,-3),V3D(1,2,-3),V3D(1,-2,3),V3D(-1,2,3),V3D(-3,-1,-2),V3D(-3,1,2),V3D(3,1,-2),V3D(3,-1,2),V3D(-2,-3,-1),V3D(2,-3,1),V3D(-2,3,1),V3D(2,3,-1)};
check_point_group("m-3", V3D(1,2,3), 24, equiv); }
{ V3D equiv[] = {V3D(1,2,3),V3D(-1,-2,3),V3D(-1,2,-3),V3D(1,-2,-3),V3D(3,1,2),V3D(3,-1,-2),V3D(-3,-1,2),V3D(-3,1,-2),V3D(2,3,1),V3D(-2,3,-1),V3D(2,-3,-1),V3D(-2,-3,1),V3D(2,1,-3),V3D(-2,-1,-3),V3D(2,-1,3),V3D(-2,1,3),V3D(1,3,-2),V3D(-1,3,2),V3D(-1,-3,-2),V3D(1,-3,2),V3D(3,2,-1),V3D(3,-2,1),V3D(-3,2,1),V3D(-3,-2,-1),V3D(-1,-2,-3),V3D(1,2,-3),V3D(1,-2,3),V3D(-1,2,3),V3D(-3,-1,-2),V3D(-3,1,2),V3D(3,1,-2),V3D(3,-1,2),V3D(-2,-3,-1),V3D(2,-3,1),V3D(-2,3,1),V3D(2,3,-1),V3D(-2,-1,3),V3D(2,1,3),V3D(-2,1,-3),V3D(2,-1,-3),V3D(-1,-3,2),V3D(1,-3,-2),V3D(1,3,2),V3D(-1,3,-2),V3D(-3,-2,1),V3D(-3,2,-1),V3D(3,-2,-1),V3D(3,2,1)};
check_point_group("m-3m", V3D(1,2,3), 48, equiv); }
if (false)
{
{ V3D equiv[] = {V3D(1,2,3)};
check_point_group("1", V3D(1,2,3), 1, equiv); }
{ V3D equiv[] = {V3D(1,2,3),V3D(-1,2,-3)};
check_point_group("2", V3D(1,2,3), 2, equiv); }
{ V3D equiv[] = {V3D(1,2,3),V3D(1,2,-3)};
check_point_group("m", V3D(1,2,3), 2, equiv); }
{ V3D equiv[] = {V3D(1,2,3),V3D(-1,-2,3),V3D(-1,2,-3),V3D(1,-2,-3),};
check_point_group("222", V3D(1,2,3), 4, equiv); }
{ V3D equiv[] = {V3D(1,2,3),V3D(-1,-2,3),V3D(1,-2,3),V3D(-1,2,3),};
check_point_group("mm2", V3D(1,2,3), 4, equiv); }
{ V3D equiv[] = {V3D(1,2,3),V3D(-1,-2,3),V3D(-2,1,3),V3D(2,-1,3),};
check_point_group("4", V3D(1,2,3), 4, equiv); }
{ V3D equiv[] = {V3D(1,2,3),V3D(-1,-2,3),V3D(2,-1,-3),V3D(-2,1,-3),};
check_point_group("-4", V3D(1,2,3), 4, equiv); }
{ V3D equiv[] = {V3D(1,2,3),V3D(-1,-2,3),V3D(-2,1,3),V3D(2,-1,3), V3D(-1,2,-3),V3D(1,-2,-3),V3D(2,1,-3),V3D(-2,-1,-3),};
check_point_group("422", V3D(1,2,3), 8, equiv); }
{ V3D equiv[] = {V3D(1,2,3),V3D(-1,-2,3),V3D(-2,1,3),V3D(2,-1,3), V3D(1,-2,3),V3D(-1,2,3),V3D(-2,-1,3),V3D(2,1,3),};
check_point_group("4mm", V3D(1,2,3), 8, equiv); }
{ V3D equiv[] = {V3D(1,2,3),V3D(-1,-2,3),V3D(-2,1,3),V3D(2,-1,3), V3D(1,-2,3),V3D(-1,2,3),V3D(-2,-1,3),V3D(2,1,3),};
check_point_group("4mm", V3D(1,2,3), 8, equiv); }
{ V3D equiv[] = {V3D(1,2,3),V3D(-1,-2,3),V3D(2,-1,-3),V3D(-2,1,-3), V3D(-1,2,-3),V3D(1,-2,-3),V3D(-2,-1,3),V3D(2,1,3),};
check_point_group("-42m", V3D(1,2,3), 8, equiv); }
{ V3D equiv[] = {V3D(1,2,3),V3D(-1,-2,3),V3D(2,-1,-3),V3D(-2,1,-3), V3D(1,-2,3),V3D(-1,2,3),V3D(2,1,-3),V3D(-2,-1,-3),};
check_point_group("-4m2", V3D(1,2,3), 8, equiv); }
}
}
void testConstruction()
{
TestablePointGroup defaultPointgroup;
TS_ASSERT_EQUALS(defaultPointgroup.m_symmetryOperations.size(), 0);
TS_ASSERT_EQUALS(defaultPointgroup.m_transformationMatrices.size(), 0);
}
void testAddSymmetryOperation()
{
TestablePointGroup pg;
TS_ASSERT_EQUALS(pg.getSymmetryOperations().size(), 0);
SymmetryOperation_const_sptr symOp(new SymOpInversion);
pg.addSymmetryOperation(symOp);
std::vector<SymmetryOperation_const_sptr> ops = pg.getSymmetryOperations();
TS_ASSERT_EQUALS(ops.size(), 1);
TS_ASSERT_EQUALS(ops[0], symOp);
}
void testSetTransformationMatrices()
{
TestablePointGroup pg;
std::vector<IntMatrix> matrices(1, IntMatrix(3, 3, true));
pg.setTransformationMatrices(matrices);
TS_ASSERT_EQUALS(pg.m_transformationMatrices.size(), 1);
TS_ASSERT_EQUALS(pg.m_transformationMatrices[0], IntMatrix(3, 3, true));
}
void testGenerateTransformationMatrices()
{
TestablePointGroup pg;
SymmetryOperation_const_sptr identity(new SymOpIdentity);
SymmetryOperation_const_sptr inversion(new SymOpInversion);
SymmetryOperation_const_sptr mirror(new SymOpMirrorPlaneZ);
SymmetryOperation_const_sptr twoFold(new SymOpRotationTwoFoldZ);
pg.addSymmetryOperation(mirror);
pg.addSymmetryOperation(twoFold);
std::vector<SymmetryOperation_const_sptr> ops = pg.getSymmetryOperations();
TS_ASSERT_EQUALS(ops.size(), 2);
std::vector<IntMatrix> matrices = pg.generateTransformationMatrices(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();
IntMatrix identityMatrix(3, 3, true);
TS_ASSERT_DIFFERS(std::find(matrixVectorBegin, matrixVectorEnd, identity->apply(identityMatrix)), matrixVectorEnd);
TS_ASSERT_DIFFERS(std::find(matrixVectorBegin, matrixVectorEnd, inversion->apply(identityMatrix)), matrixVectorEnd);
TS_ASSERT_DIFFERS(std::find(matrixVectorBegin, matrixVectorEnd, mirror->apply(identityMatrix)), matrixVectorEnd);
TS_ASSERT_DIFFERS(std::find(matrixVectorBegin, matrixVectorEnd, twoFold->apply(identityMatrix)), matrixVectorEnd);
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
{
friend class PointGroupTest;
public:
TestablePointGroup() : PointGroup()
{ }
~TestablePointGroup() {}
MOCK_METHOD0(getName, std::string());
MOCK_CONST_METHOD2(isEquivalent, bool(const V3D &hkl, const V3D &hkl2));
MOCK_CONST_METHOD0(crystalSystem, PointGroup::CrystalSystem());
};
};
#endif /* MANTID_GEOMETRY_POINTGROUPTEST_H_ */