void test_ElectronNumber()
{
msftb = ScatteringFactorTable::createByType("electronnumber");
TS_ASSERT_EQUALS(8.0, msftb->lookup("O"));
TS_ASSERT_EQUALS(10.0, msftb->lookup("O2-"));
TS_ASSERT_EQUALS(18.0, msftb->lookup("K+"));
TS_ASSERT_EQUALS(18.0, msftb->lookup("K1+"));
TS_ASSERT_EQUALS(68.0, msftb->lookup("W6+"));
TS_ASSERT_THROWS(msftb->lookup("H4+"), invalid_argument);
TS_ASSERT_THROWS(msftb->lookup("O0+"), invalid_argument);
}
void test_periodictableXray()
{
msftb = ScatteringFactorTable::createByType("X");
TS_ASSERT_DELTA(1.0, msftb->lookup("H"), 0.01);
TS_ASSERT_DELTA(8.0, msftb->lookup("O"), 0.01);
TS_ASSERT_DELTA(10.0, msftb->lookup("O2-"), 0.01);
TS_ASSERT_DELTA(11.0, msftb->lookup("Na"), 0.01);
TS_ASSERT_DELTA(10.0, msftb->lookup("Na+"), 0.01);
TS_ASSERT_EQUALS(msftb->lookup("Na+"), msftb->lookup("Na1+"));
TS_ASSERT_DELTA(74.0, msftb->lookup("W"), 0.04);
TS_ASSERT_DELTA(88.0, msftb->lookup("Ra"), 0.04);
TS_ASSERT_EQUALS(msftb->lookup("Si"), msftb->lookup("Si0+"));
}
void test_periodictableNeutron()
{
msftb = ScatteringFactorTable::createByType("N");
TS_ASSERT_DELTA(3.63, msftb->lookup("Na"), mtol);
TS_ASSERT_DELTA(-3.37, msftb->lookup("Ti"), mtol);
TS_ASSERT_DELTA(5.805, msftb->lookup("O"), mtol);
TS_ASSERT_DELTA(6.6484, msftb->lookup("C"), mtol);
TS_ASSERT_EQUALS(msftb->lookup("Na"), msftb->lookup("Na1+"));
TS_ASSERT_EQUALS(msftb->lookup("Ge"), msftb->lookup("Ge0+"));
}
void test_periodictableElectron()
{
using diffpy::mathutils::DOUBLE_MAX;
msftb = ScatteringFactorTable::createByType("E");
TS_ASSERT_EQUALS(DOUBLE_MAX, msftb->lookup("H"));
TS_ASSERT_EQUALS(DOUBLE_MAX, msftb->lookup("Ra"));
TS_ASSERT_DELTA(3.42104, msftb->lookup("Na", 1), 1e-5);
TS_ASSERT_DELTA(1.34868, msftb->lookup("Na", 3), 1e-5);
TS_ASSERT_DELTA(0.832158, msftb->lookup("Na", 5), 1e-5);
TS_ASSERT_THROWS(msftb->lookup("H4+"), invalid_argument);
TS_ASSERT_THROWS(msftb->lookup("H4+", 3), invalid_argument);
}
void test_getCustomSymbols()
{
msftb = ScatteringFactorTable::createByType("X");
TS_ASSERT(msftb->getCustomSymbols().empty());
msftb->setCustomAs("C", "C", 6.1);
TS_ASSERT_EQUALS(1u, msftb->getCustomSymbols().size());
TS_ASSERT_EQUALS(1u, msftb->getCustomSymbols().count("C"));
msftb->setCustomAs("C", "C", 6.3);
TS_ASSERT_EQUALS(1u, msftb->getCustomSymbols().size());
TS_ASSERT_EQUALS(1u, msftb->getCustomSymbols().count("C"));
TS_ASSERT_DELTA(6.3, msftb->lookup("C"), meps);
ScatteringFactorTablePtr sftb1 = msftb->clone();
msftb->resetCustom("C");
TS_ASSERT(msftb->getCustomSymbols().empty());
TS_ASSERT_EQUALS(1u, sftb1->getCustomSymbols().size());
TS_ASSERT_EQUALS(1u, sftb1->getCustomSymbols().count("C"));
TS_ASSERT_DELTA(6.3, sftb1->lookup("C"), meps);
sftb1->resetAll();
TS_ASSERT(msftb->getCustomSymbols().empty());
}
void test_setCustomAs()
{
msftb = ScatteringFactorTable::createByType("X");
TS_ASSERT_THROWS(msftb->lookup(""), invalid_argument);
TS_ASSERT_DELTA(6.0, msftb->lookup("C"), 0.01);
msftb->setCustomAs("C", "C", 6.3);
TS_ASSERT_DELTA(6.3, msftb->lookup("C"), meps);
msftb->setCustomAs("C", "C", 6.4);
TS_ASSERT_DELTA(6.4, msftb->lookup("C"), meps);
TS_ASSERT_THROWS(msftb->lookup("Ccustom"), invalid_argument);
msftb->setCustomAs("Ccustom", "C", 6.5);
TS_ASSERT_DELTA(6.5, msftb->lookup("Ccustom"), meps);
msftb->resetCustom("C");
TS_ASSERT_DELTA(6.5, msftb->lookup("Ccustom"), meps);
TS_ASSERT_DELTA(6.0, msftb->lookup("C"), 0.01);
msftb->resetAll();
TS_ASSERT_THROWS(msftb->lookup("Ccustom"), invalid_argument);
TS_ASSERT_DELTA(6.0, msftb->lookup("C"), 0.01);
msftb->setCustomAs("Calias", "C");
TS_ASSERT_EQUALS(msftb->lookup("C", 0),
msftb->lookup("Calias", 0));
TS_ASSERT_DELTA(msftb->lookup("C", 2.5),
msftb->lookup("Calias", 2.5), meps);
}