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); }
void test_siteCartesianPosition() { const double eps = 1.0e-5; R3::Vector rCa = m_catio3->siteCartesianPosition(4); TS_ASSERT_DELTA(0.03486, rCa[0], eps); TS_ASSERT_DELTA(0.19366, rCa[1], eps); TS_ASSERT_DELTA(1.90975, rCa[2], eps); }