def test_crystal_structure_handling(self):
sample = Sample()
self.assertEqual(sample.hasCrystalStructure(), False)
self.assertRaises(RuntimeError, sample.getCrystalStructure)
cs = CrystalStructure('5.43 5.43 5.43', 'F d -3 m',
'Si 0 0 0 1.0 0.01')
sample.setCrystalStructure(cs)
self.assertEqual(sample.hasCrystalStructure(), True)
cs_from_sample = sample.getCrystalStructure()
self.assertEqual(cs.getSpaceGroup().getHMSymbol(),
cs_from_sample.getSpaceGroup().getHMSymbol())
self.assertEqual(cs.getUnitCell().a(),
cs_from_sample.getUnitCell().a())
self.assertEqual(len(cs.getScatterers()),
len(cs_from_sample.getScatterers()))
self.assertEqual(cs.getScatterers()[0],
cs_from_sample.getScatterers()[0])
sample.clearCrystalStructure()
self.assertEqual(sample.hasCrystalStructure(), False)
self.assertRaises(RuntimeError, sample.getCrystalStructure)
def test_setSample(self):
sample = Sample()
sample.setThickness(12.5)
self._expt_ws.setSample(sample)
held_sample = self._expt_ws.sample()
self.assertNotEqual(id(held_sample), id(sample))
self.assertEqual(held_sample.getThickness(), sample.getThickness())
def _set_sample(self, ws, components, can_as_sample=False):
# this is to ensure that there is no historic remnant of the sample or container that can affect the attenuation
# from the other hand this does not allow for sample nor container shape nor material to be already defined
ws.setSample(Sample())
set_sample_alg = self.createChildAlgorithm("SetSample",
enableLogging=False)
set_sample_alg.setProperty("InputWorkspace", ws)
if 'Sample' in components:
sample_geometry = dict()
sample_geometry['Height'] = self._height
if self._shape == 'FlatPlate':
sample_geometry['Shape'] = 'FlatPlate'
sample_geometry['Width'] = self._sample_width
sample_geometry['Thick'] = self._sample_thickness
sample_geometry['Center'] = [0.0, 0.0, self._sample_center]
sample_geometry['Angle'] = self._sample_angle
if self._shape == 'Cylinder':
sample_geometry['Shape'] = 'Cylinder'
sample_geometry['Radius'] = self._sample_radius
sample_geometry['Center'] = [0.0, 0.0, 0.0]
if self._shape == 'Annulus':
sample_geometry['Shape'] = 'HollowCylinder'
sample_geometry['InnerRadius'] = self._sample_inner_radius
sample_geometry['OuterRadius'] = self._sample_outer_radius
sample_geometry['Center'] = [0.0, 0.0, 0.0]
set_sample_alg.setProperty("Geometry", sample_geometry)
sample_material = dict()
if self._set_sample_method == 'Chemical Formula':
sample_material[
'ChemicalFormula'] = self._sample_chemical_formula
else:
sample_material[
'CoherentXSection'] = self._sample_coherent_cross_section
sample_material[
'IncoherentXSection'] = self._sample_incoherent_cross_section
sample_material[
'AttenuationXSection'] = self._sample_attenuation_cross_section
sample_material[
'ScatteringXSection'] = self._sample_coherent_cross_section + self._sample_incoherent_cross_section
if self._sample_density_type == 'Mass Density':
sample_material['SampleMassDensity'] = self._sample_density
if self._sample_density_type == 'Number Density':
sample_material['SampleNumberDensity'] = self._sample_density
sample_material[
'NumberDensityUnit'] = self._sample_number_density_unit
set_sample_alg.setProperty("Material", sample_material)
if 'Container' in components:
container_geometry = dict()
container_geometry['Height'] = self._height
if self._shape == 'FlatPlate':
container_geometry['Shape'] = 'FlatPlateHolder'
container_geometry['Width'] = self._sample_width
# we need to know the thickness and the centre of the sample as well,
# in order to calculate the centre offsets for the container panels
container_geometry['Thick'] = self._sample_thickness
container_geometry['Center'] = [0.0, 0.0, self._sample_center]
container_geometry['Angle'] = self._sample_angle
container_geometry[
'FrontThick'] = self._container_front_thickness
container_geometry[
'BackThick'] = self._container_back_thickness
if self._shape == 'Cylinder':
container_geometry['Shape'] = 'HollowCylinder'
container_geometry['InnerRadius'] = self._sample_radius
container_geometry['OuterRadius'] = self._container_radius
container_geometry['Center'] = [0.0, 0.0, 0.0]
if self._shape == 'Annulus':
container_geometry['Shape'] = 'HollowCylinderHolder'
container_geometry[
'InnerRadius'] = self._container_inner_radius
container_geometry[
'InnerOuterRadius'] = self._sample_inner_radius
container_geometry[
'OuterInnerRadius'] = self._sample_outer_radius
container_geometry[
'OuterRadius'] = self._container_outer_radius
container_geometry['Center'] = [0.0, 0.0, 0.0]
if can_as_sample:
set_sample_alg.setProperty("Geometry", container_geometry)
else:
set_sample_alg.setProperty("ContainerGeometry",
container_geometry)
container_material = dict()
if self._set_can_method == 'Chemical Formula':
container_material[
'ChemicalFormula'] = self._container_chemical_formula
else:
container_material[
'CoherentXSection'] = self._container_coherent_cross_section
container_material[
'IncoherentXSection'] = self._container_incoherent_cross_section
container_material[
'AttenuationXSection'] = self._container_attenuation_cross_section
container_material[
'ScatteringXSection'] = self._container_coherent_cross_section + self._container_incoherent_cross_section
if self._container_density_type == 'Mass Density':
container_material[
'SampleMassDensity'] = self._container_density
if self._container_density_type == 'Number Density':
container_material[
'SampleNumberDensity'] = self._container_density
container_material[
'NumberDensityUnit'] = self._container_number_density_unit
if can_as_sample:
set_sample_alg.setProperty("Material", container_material)
else:
set_sample_alg.setProperty("ContainerMaterial",
container_material)
set_sample_alg.execute()
def do_test_copyable(self, copy_op):
original = Sample()
width = 1.0
height = 2.0
thickness = 3.0
original.setThickness(thickness)
original.setHeight(height)
original.setWidth(width)
# make copy
cp = copy_op(original)
# Check identity different
self.assertNotEqual(id(original), id(cp))
# Simple tests that cp is equal to original
self.assertEqual(original.getHeight(), cp.getHeight())
self.assertEqual(original.getWidth(), cp.getWidth())
self.assertEqual(original.getThickness(), cp.getThickness())
# Check really did succeed and is not tied in any way to original
del original
self.assertTrue(id(cp) > 0)
self.assertEqual(height, cp.getHeight())
self.assertEqual(width, cp.getWidth())
self.assertEqual(thickness, cp.getThickness())
def test_get_shape_xml(self):
sample = Sample()
shape = sample.getShape()
xml = shape.getShapeXML()
self.assertEqual(type(xml), str)
def test_get_shape(self):
sample = Sample()
self.assertEqual(type(sample.getShape()), CSGObject)
def test_geometry_getters_and_setters(self):
sample = Sample()
sample.setThickness(12.5)
self.assertEqual(sample.getThickness(), 12.5)
sample.setHeight(10.2)
self.assertEqual(sample.getHeight(), 10.2)
sample.setWidth(5.9)
self.assertEqual(sample.getWidth(), 5.9)
def _set_sample(self, ws, components):
ws.setSample(Sample())
sample_geometry = dict()
sample_material = dict()
container_geometry = dict()
container_material = dict()
if 'Sample' in components:
if self._shape == 'Preset':
ws.sample().setShape(self._sample_shape)
else:
sample_geometry['Height'] = self._height
if self._shape == 'FlatPlate':
sample_geometry['Shape'] = 'FlatPlate'
sample_geometry['Width'] = self._sample_width
sample_geometry['Thick'] = self._sample_thickness
sample_geometry['Center'] = [0.0, 0.0, self._sample_center]
sample_geometry['Angle'] = self._sample_angle
if self._shape == 'Cylinder':
sample_geometry['Shape'] = 'Cylinder'
sample_geometry['Radius'] = self._sample_radius
sample_geometry['Center'] = [0.0, 0.0, 0.0]
if self._shape == 'Annulus':
sample_geometry['Shape'] = 'HollowCylinder'
sample_geometry['InnerRadius'] = self._sample_inner_radius
sample_geometry['OuterRadius'] = self._sample_outer_radius
sample_geometry['Center'] = [0.0, 0.0, 0.0]
# may want to override material even if shape=Preset
sample_material = self._set_material_dict('sample')
if 'Container' in components:
if self._shape == 'Preset':
ws.sample().setEnvironment(self._sample_env)
else:
container_geometry['Height'] = self._height
if self._shape == 'FlatPlate':
container_geometry['Shape'] = 'FlatPlateHolder'
container_geometry['Width'] = self._sample_width
# we need to know the thickness and the centre of the sample as well,
# in order to calculate the centre offsets for the container panels
container_geometry['Thick'] = self._sample_thickness
container_geometry['Center'] = [
0.0, 0.0, self._sample_center
]
container_geometry['Angle'] = self._sample_angle
container_geometry[
'FrontThick'] = self._container_front_thickness
container_geometry[
'BackThick'] = self._container_back_thickness
if self._shape == 'Cylinder':
container_geometry['Shape'] = 'HollowCylinder'
container_geometry['InnerRadius'] = self._sample_radius
container_geometry['OuterRadius'] = self._container_radius
container_geometry['Center'] = [0.0, 0.0, 0.0]
if self._shape == 'Annulus':
container_geometry['Shape'] = 'HollowCylinderHolder'
container_geometry[
'InnerRadius'] = self._container_inner_radius
container_geometry[
'InnerOuterRadius'] = self._sample_inner_radius
container_geometry[
'OuterInnerRadius'] = self._sample_outer_radius
container_geometry[
'OuterRadius'] = self._container_outer_radius
container_geometry['Center'] = [0.0, 0.0, 0.0]
container_material = self._set_material_dict('container')
if sample_geometry or sample_material or container_geometry or container_material:
set_sample_alg = self.createChildAlgorithm("SetSample",
enableLogging=False)
set_sample_alg.setProperty("InputWorkspace", ws)
set_sample_alg.setProperty("Geometry", sample_geometry)
set_sample_alg.setProperty("Material", sample_material)
set_sample_alg.setProperty("ContainerGeometry", container_geometry)
set_sample_alg.setProperty("ContainerMaterial", container_material)
set_sample_alg.execute()
def test_equals(self):
a = Sample()
b = Sample()
self.assertEqual(a, b)
b.setThickness(10)
self.assertNotEqual(a, b)