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#ifndef MANTID_GEOMETRY_POINTGROUPTEST_H_
#define MANTID_GEOMETRY_POINTGROUPTEST_H_
#include <cxxtest/TestSuite.h>
#include "MantidKernel/Timer.h"
#include "MantidKernel/Strings.h"
#include "MantidKernel/System.h"
#include <iostream>
#include <iomanip>
#include "MantidGeometry/Crystal/PointGroupFactory.h"
#include "MantidGeometry/Crystal/PointGroup.h"
#include <boost/lexical_cast.hpp>
#include "MantidGeometry/Crystal/SymmetryOperationFactory.h"
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)
PointGroup_sptr testedPointGroup = PointGroupFactory::Instance().createPointGroup(name);
std::vector<V3D> equivalents = testedPointGroup->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 = testedPointGroup->getReflectionFamily(hkl);
for (size_t j=0; j<numEquiv; j++)
{
//std::cout << j << std::endl;
if (!testedPointGroup->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(testedPointGroup->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;
}
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("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) };
check_point_group("112/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,-3,3),V3D(-3,1,3), V3D(-1,-2,-3),V3D(-2,3,-3),V3D(3,-1,-3)};
check_point_group("-3", V3D(1,2,3), 6, equiv); }
{ V3D equiv[] = {V3D(1,2,3),V3D(2,-3,3),V3D(-3,1,3),V3D(2,1,-3),V3D(1,-3,-3),V3D(-3,2,-3),V3D(-1,-2,-3),V3D(-2,3,-3),V3D(3,-1,-3),V3D(-2,-1,3),V3D(-1,3,3),V3D(3,-2,3)};
check_point_group("-3m1", V3D(1,2,3), 12, equiv); }
{ V3D equiv[] = {V3D(1,2,3),V3D(2,-3,3),V3D(-3,1,3),V3D(-2,-1,-3),V3D(-1,3,-3),V3D(3,-2,-3),V3D(-1,-2,-3),V3D(-2,3,-3),V3D(3,-1,-3),V3D(2,1,3),V3D(1,-3,3),V3D(-3,2,3),};
check_point_group("-31m", V3D(1,2,3), 12, equiv); }
{ V3D equiv[] = {V3D(1,2,3),V3D(2,-3,3),V3D(-3,1,3),V3D(-1,-2,3),V3D(-2,3,3),V3D(3,-1,3),V3D(-1,-2,-3),V3D(-2,3,-3),V3D(3,-1,-3),V3D(1,2,-3),V3D(2,-3,-3),V3D(-3,1,-3)};
check_point_group("6/m", V3D(1,2,3), 12, equiv); }
{ V3D equiv[] = {V3D(1,2,3),V3D(2,-3,3),V3D(-3,1,3),V3D(-1,-2,3),V3D(-2,3,3),V3D(3,-1,3),V3D(2,1,-3),V3D(1,-3,-3),V3D(-3,2,-3),V3D(-2,-1,-3),V3D(-1,3,-3),V3D(3,-2,-3),V3D(-1,-2,-3),V3D(-2,3,-3),V3D(3,-1,-3),V3D(1,2,-3),V3D(2,-3,-3),V3D(-3,1,-3),V3D(-2,-1,3),V3D(-1,3,3),V3D(3,-2,3),V3D(2,1,3),V3D(1,-3,3),V3D(-3,2,3)};
check_point_group("6/mmm", 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(-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); }
{ 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 testCrystalSystems()
{
std::map<std::string, PointGroup::CrystalSystem> crystalSystemsMap;
crystalSystemsMap["1"] = PointGroup::Triclinic;
crystalSystemsMap["-1"] = PointGroup::Triclinic;
crystalSystemsMap["2"] = PointGroup::Monoclinic;
crystalSystemsMap["m"] = PointGroup::Monoclinic;
crystalSystemsMap["2/m"] = PointGroup::Monoclinic;
crystalSystemsMap["112/m"] = PointGroup::Monoclinic;
crystalSystemsMap["222"] = PointGroup::Orthorhombic;
crystalSystemsMap["mm2"] = PointGroup::Orthorhombic;
crystalSystemsMap["mmm"] = PointGroup::Orthorhombic;
crystalSystemsMap["4"] = PointGroup::Tetragonal;
crystalSystemsMap["-4"] = PointGroup::Tetragonal;
crystalSystemsMap["4/m"] = PointGroup::Tetragonal;
crystalSystemsMap["422"] = PointGroup::Tetragonal;
crystalSystemsMap["4mm"] = PointGroup::Tetragonal;
crystalSystemsMap["-42m"] = PointGroup::Tetragonal;
crystalSystemsMap["-4m2"] = PointGroup::Tetragonal;
crystalSystemsMap["4/mmm"] = PointGroup::Tetragonal;
crystalSystemsMap["3"] = PointGroup::Trigonal;
crystalSystemsMap["-3"] = PointGroup::Trigonal;
crystalSystemsMap["321"] = PointGroup::Trigonal;
crystalSystemsMap["32"] = PointGroup::Trigonal;
crystalSystemsMap["312"] = PointGroup::Trigonal;
crystalSystemsMap["3m1"] = PointGroup::Trigonal;
crystalSystemsMap["3m"] = PointGroup::Trigonal;
crystalSystemsMap["31m"] = PointGroup::Trigonal;
crystalSystemsMap["-3m1"] = PointGroup::Trigonal;
crystalSystemsMap["-3m"] = PointGroup::Trigonal;
crystalSystemsMap["-31m"] = PointGroup::Trigonal;
crystalSystemsMap["3 r"] = PointGroup::Trigonal;
crystalSystemsMap["-3 r"] = PointGroup::Trigonal;
crystalSystemsMap["32 r"] = PointGroup::Trigonal;
crystalSystemsMap["3m r"] = PointGroup::Trigonal;
crystalSystemsMap["-3m r"] = PointGroup::Trigonal;
crystalSystemsMap["6"] = PointGroup::Hexagonal;
crystalSystemsMap["-6"] = PointGroup::Hexagonal;
crystalSystemsMap["6/m"] = PointGroup::Hexagonal;
crystalSystemsMap["622"] = PointGroup::Hexagonal;
crystalSystemsMap["6mm"] = PointGroup::Hexagonal;
crystalSystemsMap["-62m"] = PointGroup::Hexagonal;
crystalSystemsMap["-6m2"] = PointGroup::Hexagonal;
crystalSystemsMap["6/mmm"] = PointGroup::Hexagonal;
crystalSystemsMap["23"] = PointGroup::Cubic;
crystalSystemsMap["m-3"] = PointGroup::Cubic;
crystalSystemsMap["432"] = PointGroup::Cubic;
crystalSystemsMap["-43m"] = PointGroup::Cubic;
crystalSystemsMap["m-3m"] = PointGroup::Cubic;
std::vector<PointGroup_sptr> pointgroups = getAllPointGroups();
for(size_t i = 0; i < pointgroups.size(); ++i) {
TSM_ASSERT_EQUALS(pointgroups[i]->getSymbol() + ": Unexpected crystal system.", pointgroups[i]->crystalSystem(), crystalSystemsMap[pointgroups[i]->getSymbol()]);
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), 2);
// 2/m with axis b and c, so one more
TS_ASSERT_EQUALS(pgMap.count(PointGroup::Monoclinic), 3 + 1);
TS_ASSERT_EQUALS(pgMap.count(PointGroup::Orthorhombic), 3);
TS_ASSERT_EQUALS(pgMap.count(PointGroup::Tetragonal), 8);
// 5 with rhombohedral axes and 8 with hexagonal and 3 for defaults
TS_ASSERT_EQUALS(pgMap.count(PointGroup::Trigonal), 5 + 8 + 3);
TS_ASSERT_EQUALS(pgMap.count(PointGroup::Hexagonal), 8);
TS_ASSERT_EQUALS(pgMap.count(PointGroup::Cubic), 5);
PointGroup_sptr pg =PointGroupFactory::Instance().createPointGroup("m-3m");
checkPointGroupPerformance(pg);
}
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void testCrystalSystemNames()
{
TS_ASSERT_EQUALS(getCrystalSystemFromString("Cubic"), PointGroup::Cubic);
TS_ASSERT_EQUALS(getCrystalSystemFromString("cubic"), PointGroup::Cubic);
TS_ASSERT_EQUALS(getCrystalSystemFromString("CUBIC"), PointGroup::Cubic);
TS_ASSERT_EQUALS(getCrystalSystemFromString("CuBiC"), PointGroup::Cubic);
TS_ASSERT_EQUALS(getCrystalSystemFromString("Tetragonal"), PointGroup::Tetragonal);
TS_ASSERT_EQUALS(getCrystalSystemFromString("Hexagonal"), PointGroup::Hexagonal);
TS_ASSERT_EQUALS(getCrystalSystemFromString("Trigonal"), PointGroup::Trigonal);
TS_ASSERT_EQUALS(getCrystalSystemFromString("Orthorhombic"), PointGroup::Orthorhombic);
TS_ASSERT_EQUALS(getCrystalSystemFromString("Monoclinic"), PointGroup::Monoclinic);
TS_ASSERT_EQUALS(getCrystalSystemFromString("Triclinic"), PointGroup::Triclinic);
TS_ASSERT_THROWS(getCrystalSystemFromString("DoesNotExist"), std::invalid_argument);
TS_ASSERT_EQUALS(getCrystalSystemFromString(getCrystalSystemAsString(PointGroup::Cubic)),
PointGroup::Cubic);
TS_ASSERT_EQUALS(getCrystalSystemFromString(getCrystalSystemAsString(PointGroup::Tetragonal)),
PointGroup::Tetragonal);
TS_ASSERT_EQUALS(getCrystalSystemFromString(getCrystalSystemAsString(PointGroup::Hexagonal)),
PointGroup::Hexagonal);
TS_ASSERT_EQUALS(getCrystalSystemFromString(getCrystalSystemAsString(PointGroup::Trigonal)),
PointGroup::Trigonal);
TS_ASSERT_EQUALS(getCrystalSystemFromString(getCrystalSystemAsString(PointGroup::Orthorhombic)),
PointGroup::Orthorhombic);
TS_ASSERT_EQUALS(getCrystalSystemFromString(getCrystalSystemAsString(PointGroup::Monoclinic)),
PointGroup::Monoclinic);
TS_ASSERT_EQUALS(getCrystalSystemFromString(getCrystalSystemAsString(PointGroup::Triclinic)),
PointGroup::Triclinic);
}
void checkPointGroupPerformance(const PointGroup_sptr &pointGroup)
{
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)};
std::vector<V3D> hkls(equiv, equiv + 48);
Timer t;
V3D base(1, 2, 3);
t.reset();
int h = 0;
for(size_t i = 0; i < 1000; ++i) {
for(auto hkl = hkls.begin(); hkl != hkls.end(); ++hkl) {
bool eq = pointGroup->isEquivalent(base, *hkl);
if(eq) {
++h;
}
}
}
float time = t.elapsed();
std::cout << "Eq: " << h << ", Time: " << time / 1000.0 << std::endl;
}
};
#endif /* MANTID_GEOMETRY_POINTGROUPTEST_H_ */