@Test
public void testSetGetDensity() {
testSetGetComposition();
double silicaDensity = 1.65;
cap.setDensity(silicaDensity);
assertEquals("Density not set/got correctly", silicaDensity, cap.getDensity(), 1e-3);
}
@Test
public void testSetGetPhases() {
List<XPDFPhase> newPhases = new ArrayList<XPDFPhase>();
newPhases.add(SampleTestData.createTestPhase("ilmenite"));
sample.setPhases(newPhases);
assertEquals(newPhases, sample.getPhases());
}
@Test
public void testSetGetComposition() {
String silica = "SiO2";
cap.setComposition(silica);
String silicaHall = "O₂Si";
assertEquals("Composition not set/got correctly", silicaHall, cap.getComposition());
}
@Test
public void testSetGetPackingFraction() {
testSetGetComposition();
double silicaPack = 1.0;
cap.setPackingFraction(silicaPack);
assertEquals(
"Packing fraction not set/got correctly", silicaPack, cap.getPackingFraction(), 1e-3);
}
@Test
public void testSetDimensionsDoubleDouble() {
testSetGetDimensions();
double newInner = 0.5, newOuter = 0.51;
cap.setDimensions(newInner, newOuter);
assertEquals("New dimension not set correctly", newInner, cap.getDimensions()[0], 1e-3);
assertEquals("New dimension not set correctly", newOuter, cap.getDimensions()[1], 1e-3);
}
@Test
public void testSetGetSubstance() {
// For samples/containers without phases
XPDFSubstance quartz = new XPDFSubstance("SiO2", "SiO2", 1.65, 1.0);
cap.setSubstance(quartz);
assertEquals(
"Substance not set/got correctly",
quartz.getMaterialName(),
cap.getSubstance().getMaterialName());
}
@Test
public void testSetGetDimensions() {
testSetGetComposition();
cap.setShape("cylinder");
double[] dims = new double[] {0.15, 0.16};
cap.setDimensions(dims);
assertEquals(
"New dimensions not set/got correctly",
Arrays.asList(ArrayUtils.toObject(dims)),
Arrays.asList(ArrayUtils.toObject(cap.getDimensions())));
}
@Test
public void testSetGetPhaseWeighting() {
XPDFPhase firstPhase = sample.getPhases().get(0);
double newWeight = 0.9;
sample.setPhaseWeighting(firstPhase, newWeight);
assertEquals(
"Phase weighting not set/got correctly",
newWeight,
sample.getPhaseWeighting(firstPhase),
1e-3);
}
@Test
public void testSetGetPhaseWeightings() {
List<Double> newWeightings = Arrays.asList(new Double[] {0.9, 0.1});
sample.setPhaseWeightings(newWeightings);
for (int i = 0; i < newWeightings.size(); i++)
assertEquals(
"Phase " + i + " incorrectly weighted",
newWeightings.get(i),
sample.getPhaseWeightings().get(i),
1e-3);
}
// @Test
public void testToString() {
int id = 1;
cap.setId(id);
String name = "Quartz capillary";
cap.setName(name);
String silica = "SiO2";
cap.setComposition(silica);
double density = 1.65;
cap.setDensity(density);
double pack = 0.6;
cap.setPackingFraction(pack);
}
@Test
public void testAddPhaseXPDFPhaseDouble() {
XPDFPhase rutile = SampleTestData.createTestPhase("rutile");
double rutileWeight = 0.1;
sample.addPhase(rutile, rutileWeight);
assertTrue("New weighted phase not successfully added", sample.getPhases().contains(rutile));
assertEquals(
"New phase weighting not successfully retrieved",
sample.getPhaseWeighting(rutile),
rutileWeight,
1e-3);
}
@Test
public void testSetGetShapeName() {
testSetGetComposition();
String cyl = "Cylinder", plat = "Plate";
for (String shape : new String[] {cyl, plat}) {
cap.setShape(shape);
assertEquals("Shape not set/got correctly", shape, cap.getShapeName());
}
// check set by container
sample.setShape(cyl);
sample.setShape(null);
assertEquals("Non-shape not set/got correctly", "Defined by container", sample.getShapeName());
}
@Before
public void setUp() {
sample = new XPDFSampleParameters(true);
// ceria, with a hint of beryllium
sample.addPhase(SampleTestData.createTestPhase("ceria"), 0.95);
// beryllium needs atoms added to it
XPDFPhase beryllium = SampleTestData.createTestPhase("beryllium");
beryllium.addAtom(new XPDFAtom("Be1", 4, 1.0, new double[] {0.0, 0.0, 0.0}, "a"));
sample.addPhase(beryllium, 0.05);
sample.setName("Contaminated ceria");
sample.setPackingFraction(0.6);
cap = new XPDFSampleParameters(false);
}
@Test
public void testXPDFSampleParametersBoolean() {
sample = new XPDFSampleParameters(true);
testBasicFieldCreation();
assertTrue(
"XPDFSampleParameters sample parameter not set correctly on construction",
sample.isSample());
sample = null;
sample = new XPDFSampleParameters(false);
testBasicFieldCreation();
assertTrue(
"XPDFSampleParameters sample parameter not unset correctly on construction",
!sample.isSample());
}
private void testBasicFieldCreation() {
assertTrue("XPDFSampleParameters was not successfully created", sample != null);
assertTrue("Phases list not successfully created", sample.getPhases() != null);
assertTrue("Fractions list not successfully created", sample.getPhaseWeightings() != null);
}
@Test
public void testWriteNX() {
String filename = "/tmp/sample.nxs";
NexusFileBuilder builder = new DefaultNexusFileBuilder(filename);
NXsample nxample = sample.getNXsample(builder);
int nCompo = sample.getPhases().size();
assertEquals("NX name incorrect", sample.getName(), nxample.getNameScalar());
assertEquals(
"NX description incorrect",
sample.getName() + ", " + sample.getComposition() + ", " + sample.getShapeName(),
nxample.getDescriptionScalar());
assertEquals(
"NX component names incorrect",
DatasetFactory.createFromList(
sample.getPhases().stream().map(a -> a.getName()).collect(Collectors.toList())),
nxample.getComponent());
assertEquals(
"NX component formulae incorrect",
DatasetFactory.createFromObject(
sample
.getPhases()
.stream()
.map(a -> a.getComposition().getHallNotation(false))
.collect(Collectors.toList()),
nCompo,
1),
nxample.getChemical_formula());
assertEquals(
"NX formula weight incorrect",
DatasetFactory.createFromList(
sample
.getPhases()
.stream()
.map(a -> a.getComposition().getFormulaMass())
.collect(Collectors.toList())),
nxample.getDataset("chemical_formula_weight"));
// unit cell parameters...
assertEquals(
"NX unit cell volume incorrect",
DatasetFactory.createFromList(
sample
.getPhases()
.stream()
.map(a -> a.getUnitCellVolume())
.collect(Collectors.toList())),
nxample.getUnit_cell_volume());
assertEquals(
"NX unit cell class incorrect",
DatasetFactory.createFromList(
sample
.getPhases()
.stream()
.map(a -> a.getCrystalSystem().getName())
.collect(Collectors.toList())),
nxample.getUnit_cell_class());
assertEquals(
"NX unit cell space group incorrect",
DatasetFactory.createFromList(
sample
.getPhases()
.stream()
.map(a -> a.getSpaceGroup().getNumber() + ": " + a.getSpaceGroup().getName())
.collect(Collectors.toList())),
nxample.getUnit_cell_group());
assertEquals(
"NX theoretical densities incorrect",
DatasetFactory.createFromList(
sample.getPhases().stream().map(a -> a.getDensity()).collect(Collectors.toList())),
nxample.getDataset("theoretical_density"));
}
@Test
public void testClearPhases() {
sample.clearPhases();
assertTrue("XPDFSampleParameters phase list not cleared", sample.getPhases().isEmpty());
}
@Test
public void testAddPhaseXPDFPhase() {
XPDFPhase rutile = SampleTestData.createTestPhase("rutile");
sample.addPhase(rutile);
assertTrue("New phase not successfully added", sample.getPhases().contains(rutile));
}
@Test
public void testSetGetId() {
int id = 1;
sample.setId(id);
assertEquals("New ID not set/got correctly", id, sample.getId());
}
@Test
public void testSetAsContainer() {
sample.setAsContainer();
assertFalse("Not successfully set as a container", sample.isSample());
}
@Test
public void testSetIsSample() {
sample.setAsContainer();
sample.setAsSample();
assertTrue("Not successfully set as a sample", sample.isSample());
}
@Test
public void testXPDFSampleParametersXPDFSampleParameters() {
XPDFSampleParameters copy = new XPDFSampleParameters(sample);
assertEquals(sample.getName(), copy.getName());
assertEquals(sample.getPhases(), copy.getPhases());
assertEquals(sample.getPhaseWeightings(), copy.getPhaseWeightings());
assertEquals(sample.isSample(), copy.isSample());
assertEquals(sample.getComposition(), copy.getComposition());
assertEquals(sample.getDensity(), copy.getDensity(), 1e-3);
assertEquals(sample.getPackingFraction(), copy.getPackingFraction(), 1e-3);
assertEquals(sample.getShapeName(), copy.getShapeName());
}
@Test
public void testSetGetName() {
String newName = "Highly contaminated beryllium";
sample.setName(newName);
assertEquals("New name not set/got correctly", newName, sample.getName());
}
