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<?
include("xrltest.php");
include("xraylib.php");
function test_bad_compound($compound) {
try {
$cd = CompoundParser($compound);
} catch (Exception $exception) {
assertEqual($exception->getCode(), ValueError);
return;
}
throw new Exception("CompoundParser should have failed!");
}
const bad_compounds = array(
"CuI2ww",
"0C",
"2O",
"13Li",
"2(NO3)",
"H(2)",
"Ba(12)",
"Cr(5)3",
"Pb(13)2",
"Au(22)11",
"Au11(H3PO4)2)",
"Au11(H3PO4))2",
"Au(11(H3PO4))2",
"Ca5.522(PO.44.8)3OH",
"Ba[12]",
"Auu1",
"AuL1",
NULL,
" ",
"\t",
"\n",
"Au L1",
"Au\tFe",
26
);
class TestCompoundParser extends XrlTest {
function test_good_compounds() {
assertTrue(is_array(CompoundParser("C19H29COOH")));
assertTrue(is_array(CompoundParser("C12H10")));
assertTrue(is_array(CompoundParser("C12H6O2")));
assertTrue(is_array(CompoundParser("C6H5Br")));
assertTrue(is_array(CompoundParser("C3H4OH(COOH)3")));
assertTrue(is_array(CompoundParser("HOCH2CH2OH")));
assertTrue(is_array(CompoundParser("C5H11NO2")));
assertTrue(is_array(CompoundParser("CH3CH(CH3)CH3")));
assertTrue(is_array(CompoundParser("NH2CH(C4H5N2)COOH")));
assertTrue(is_array(CompoundParser("H2O")));
assertTrue(is_array(CompoundParser("Ca5(PO4)3F")));
assertTrue(is_array(CompoundParser("Ca5(PO4)3OH")));
assertTrue(is_array(CompoundParser("Ca5.522(PO4.48)3OH")));
assertTrue(is_array(CompoundParser("Ca5.522(PO.448)3OH")));
}
function test_bad_compounds() {
foreach (bad_compounds as $compound) {
test_bad_compound($compound);
}
}
function test_H2SO4() {
$cd = CompoundParser("H2SO4");
assertEqual($cd['nElements'], 3);
assertAlmostEqual($cd['molarMass'], 98.09);
assertAlmostEqual($cd['nAtomsAll'], 7.0);
assertEqual($cd['Elements'], array(1, 8, 16));
assertAlmostEqual($cd['massFractions'], array(0.02059333265368539, 0.6524620246712203, 0.32694464267509427));
assertEqual($cd['nAtoms'], array(2.0, 4.0, 1.0));
}
}
class TestSymbolToAtomicNumber extends XrlTest {
function test_Fe() {
assertEqual(SymbolToAtomicNumber("Fe"), 26);
}
function test_bad_symbol() {
assertException(ValueError, "SymbolToAtomicNumber", "Uu");
assertException(ValueError, "SymbolToAtomicNumber", 26);
assertException(ValueError, "SymbolToAtomicNumber", NULL);
}
}
class TestAtomicNumberToSymbol extends XrlTest {
function test_Fe() {
assertEqual(AtomicNumberToSymbol(26), "Fe");
}
function test_bad_symbol() {
assertException(ValueError, "AtomicNumberToSymbol", -2);
assertException(ValueError, "AtomicNumberToSymbol", 108);
assertException(ValueError, "AtomicNumberToSymbol", "Fe");
assertException(ValueError, "AtomicNumberToSymbol", NULL);
}
}
class TestCrossValidation extends XrlTest {
function test() {
foreach (range(1, 107) as $Z) {
assertEqual(SymbolToAtomicNumber(AtomicNumberToSymbol($Z)), $Z);
}
}
}
$suite = new XrlTestSuite();
$suite->append(new TestCompoundParser());
$suite->append(new TestSymbolToAtomicNumber());
$suite->append(new TestAtomicNumberToSymbol());
$suite->append(new TestCrossValidation());
$suite->run();
?>
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