@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 testSetGetPhases() {
List<XPDFPhase> newPhases = new ArrayList<XPDFPhase>();
newPhases.add(SampleTestData.createTestPhase("ilmenite"));
sample.setPhases(newPhases);
assertEquals(newPhases, sample.getPhases());
}
@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 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);
}
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 testAddPhaseXPDFPhase() {
XPDFPhase rutile = SampleTestData.createTestPhase("rutile");
sample.addPhase(rutile);
assertTrue("New phase not successfully added", sample.getPhases().contains(rutile));
}
@Test
public void testClearPhases() {
sample.clearPhases();
assertTrue("XPDFSampleParameters phase list not cleared", sample.getPhases().isEmpty());
}