void test_countSites()
{
TS_ASSERT_EQUALS(4, m_ni->countSites());
TS_ASSERT_EQUALS(23, m_kbise->countSites());
TS_ASSERT_EQUALS(20, m_catio3->countSites());
TS_ASSERT_EQUALS(56, m_pswt->countSites());
}
void test_siteAnisotropy()
{
for (int i = 0; i < m_ni->countSites(); ++i)
{
TS_ASSERT_EQUALS(false, m_ni->siteAnisotropy(i));
}
for (int i = 0; i < m_catio3->countSites(); ++i)
{
TS_ASSERT_EQUALS(true, m_catio3->siteAnisotropy(i));
}
}
void test_bondCountWurtzite()
{
StructureAdapterPtr stru =
loadTestPeriodicStructure("ZnS_wurtzite.stru");
BaseBondGeneratorPtr bnds = stru->createBondGenerator();
TS_ASSERT_EQUALS(4, stru->countSites());
bnds->selectAnchorSite(0);
bnds->selectSiteRange(0, 4);
bnds->setRmin(0);
// there should be no bond below the ZnS distance 2.31
bnds->setRmax(2.2);
TS_ASSERT_EQUALS(0, countBonds(*bnds));
// z-neighbor is slightly more distant than 3 in the lower plane
bnds->setRmax(2.35);
TS_ASSERT_EQUALS(3, countBonds(*bnds));
bnds->setRmax(2.5);
TS_ASSERT_EQUALS(4, countBonds(*bnds));
// there are 12 second nearest neighbors at 3.81
bnds->setRmin(3.7);
bnds->setRmax(3.82);
TS_ASSERT_EQUALS(12, countBonds(*bnds));
// and one more at 3.83
bnds->setRmax(3.85);
TS_ASSERT_EQUALS(13, countBonds(*bnds));
// making the total 17
bnds->setRmin(0);
TS_ASSERT_EQUALS(17, countBonds(*bnds));
// and the same happens for all other sites
bnds->selectAnchorSite(1);
TS_ASSERT_EQUALS(17, countBonds(*bnds));
bnds->selectAnchorSite(2);
TS_ASSERT_EQUALS(17, countBonds(*bnds));
bnds->selectAnchorSite(3);
TS_ASSERT_EQUALS(17, countBonds(*bnds));
}
void test_LiTaO3()
{
const string lithium = "Li1+";
const string tantalum = "Ta5+";
const string oxygen = "O2-";
const double epsu = 1e-5;
StructureAdapterPtr stru = loadTestPeriodicStructure("LiTaO3.stru");
TS_ASSERT_EQUALS(30, stru->countSites());
BaseBondGeneratorPtr bnds = stru->createBondGenerator();
bnds->selectAnchorSite(0);
bnds->selectSiteRange(0, 30);
// there are 3 oxygen neighbors at 2.065
bnds->setRmax(2.1);
TS_ASSERT_EQUALS(3, countBonds(*bnds));
// Li at site 0 is isotropic, oxygens have equal msd-s towards Li
for (bnds->rewind(); !bnds->finished(); bnds->next())
{
TS_ASSERT_EQUALS(lithium, stru->siteAtomType(bnds->site0()));
TS_ASSERT_EQUALS(oxygen, stru->siteAtomType(bnds->site1()));
TS_ASSERT_DELTA(0.00265968, testmsd0(stru, bnds), epsu);
TS_ASSERT_DELTA(0.00710945, testmsd1(stru, bnds), epsu);
}
// there are 3 oxygen neighbors at 2.26
bnds->setRmin(2.2);
bnds->setRmax(2.3);
TS_ASSERT_EQUALS(3, countBonds(*bnds));
for (bnds->rewind(); !bnds->finished(); bnds->next())
{
TS_ASSERT_EQUALS(oxygen, stru->siteAtomType(bnds->site1()));
TS_ASSERT_DELTA(0.00265968, testmsd0(stru, bnds), epsu);
TS_ASSERT_DELTA(0.00824319, testmsd1(stru, bnds), epsu);
}
// finally there are 4 Ta neighbors between 2.8 and 3.1
bnds->setRmin(2.8);
bnds->setRmax(3.1);
TS_ASSERT_EQUALS(4, countBonds(*bnds));
for (bnds->rewind(); !bnds->finished(); bnds->next())
{
TS_ASSERT_DELTA(0.00265968, testmsd0(stru, bnds), epsu);
TS_ASSERT_EQUALS(tantalum, stru->siteAtomType(bnds->site1()));
R3::Vector r01xy = bnds->r01();
r01xy[2] = 0.0;
// for the tantalum above Li the msd equals U33
if (R3::norm(r01xy) < 0.1)
{
TS_ASSERT_DELTA(0.00356, testmsd1(stru, bnds), epsu);
}
// other 3 tantalums are related by tripple axis and
// have the same msd towards the central Li
else
{
TS_ASSERT_DELTA(0.00486942, testmsd1(stru, bnds), epsu);
}
}
}
void test_empty_instance()
{
TS_ASSERT_EQUALS(0, mstru->countSites());
TS_ASSERT_EQUALS(mstru.get(), mstru->clone().get());
TS_ASSERT_EQUALS(mstru, emptyStructureAdapter());
TS_ASSERT_THROWS(mstru->siteAtomType(0), std::out_of_range);
TS_ASSERT_THROWS(mstru->siteCartesianPosition(0),
std::out_of_range);
TS_ASSERT_THROWS(mstru->siteMultiplicity(0), std::out_of_range);
TS_ASSERT_THROWS(mstru->siteOccupancy(0), std::out_of_range);
TS_ASSERT_THROWS(mstru->siteAnisotropy(0), std::out_of_range);
TS_ASSERT_THROWS(mstru->siteCartesianPosition(0),
std::out_of_range);
}
