本文整理汇总了Python中mantid.simpleapi.CreateWorkspace.sample方法的典型用法代码示例。如果您正苦于以下问题：Python CreateWorkspace.sample方法的具体用法？Python CreateWorkspace.sample怎么用？Python CreateWorkspace.sample使用的例子？那么恭喜您, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类mantid.simpleapi.CreateWorkspace的用法示例。
在下文中一共展示了CreateWorkspace.sample方法的7个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的Python代码示例。
示例1: SampleTest
# 需要导入模块: from mantid.simpleapi import CreateWorkspace [as 别名]
# 或者: from mantid.simpleapi.CreateWorkspace import sample [as 别名]
class SampleTest(unittest.TestCase):
def setUp(self):
self._ws = CreateWorkspace(DataX=[1,2,3,4,5], DataY=[1,2,3,4,5], OutputWorkspace="dummy")
def test_geometry_getters_and_setters(self):
sample = self._ws.sample()
sample.setThickness(12.5)
self.assertEquals(sample.getThickness(), 12.5)
sample.setHeight(10.2)
self.assertEquals(sample.getHeight(), 10.2)
sample.setWidth(5.9)
self.assertEquals(sample.getWidth(), 5.9)
def test_crystal_structure_handling(self):
sample = self._ws.sample()
self.assertEquals(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.assertEquals(sample.hasCrystalStructure(), True)
cs_from_sample = sample.getCrystalStructure()
self.assertEquals(cs.getSpaceGroup().getHMSymbol(), cs_from_sample.getSpaceGroup().getHMSymbol())
self.assertEquals(cs.getUnitCell().a(), cs_from_sample.getUnitCell().a())
self.assertEquals(len(cs.getScatterers()), len(cs_from_sample.getScatterers()))
self.assertEquals(cs.getScatterers()[0], cs_from_sample.getScatterers()[0])
sample.clearCrystalStructure()
self.assertEquals(sample.hasCrystalStructure(), False)
self.assertRaises(RuntimeError, sample.getCrystalStructure)
def test_material(self):
SetSampleMaterial(self._ws,"Al2 O3",SampleMassDensity=4)
material = self._ws.sample().getMaterial()
self.assertAlmostEqual(material.numberDensity, 0.0236, places=4)
self.assertAlmostEqual(material.relativeMolecularMass(), 101.961, places=3)
atoms, numatoms = material.chemicalFormula()
self.assertEquals(len(atoms), len(numatoms))
self.assertEquals(len(atoms), 2)
self.assertEquals(numatoms[0], 2)
self.assertEquals(numatoms[1], 3)
xs0 = atoms[0].neutron()
xs1 = atoms[1].neutron()
xs = ( xs0['coh_scatt_xs']*2 + xs1['coh_scatt_xs']*3 ) / 5
self.assertAlmostEquals(material.cohScatterXSection(), xs, places=4)示例2: test_simple
# 需要导入模块: from mantid.simpleapi import CreateWorkspace [as 别名]
# 或者: from mantid.simpleapi.CreateWorkspace import sample [as 别名]
def test_simple(self):
input_x = np.array([0.1,0.2,0.3,0.4,0.5])
input_y = np.array([1.,2,3,2,1])
input_e = np.array([0.1,0.14,0.17,0.14,0.1])
sq = CreateWorkspace(DataX=input_x,
DataY=input_y,
DataE=input_e,
UnitX='MomentumTransfer')
SetSampleMaterial(InputWorkspace=sq, ChemicalFormula='Ar')
fq = PDConvertReciprocalSpace(InputWorkspace=sq,
To='F(Q)',
From='S(Q)')
x=fq.readX(0)
y=fq.readY(0)
e=fq.readE(0)
self.assertTrue(np.array_equal(x, input_x))
self.assertTrue(np.array_equal(y, input_x*(input_y-1)))
self.assertTrue(np.array_equal(e, input_x*input_e))
fkq = PDConvertReciprocalSpace(InputWorkspace=sq,
To='FK(Q)',
From='S(Q)')
x=fkq.readX(0)
y=fkq.readY(0)
e=fkq.readE(0)
bsq = sq.sample().getMaterial().cohScatterLengthSqrd()
self.assertTrue(np.array_equal(x, input_x))
self.assertTrue(np.allclose(y, bsq*(input_y-1)))
self.assertTrue(np.allclose(e, bsq*input_e))示例3: SampleTest
# 需要导入模块: from mantid.simpleapi import CreateWorkspace [as 别名]
# 或者: from mantid.simpleapi.CreateWorkspace import sample [as 别名]
class SampleTest(unittest.TestCase):
def setUp(self):
self._ws = CreateWorkspace(DataX=[1,2,3,4,5], DataY=[1,2,3,4,5], OutputWorkspace="dummy")
def test_geometry_getters_and_setters(self):
sample = self._ws.sample()
sample.setThickness(12.5)
self.assertEquals(sample.getThickness(), 12.5)
sample.setHeight(10.2)
self.assertEquals(sample.getHeight(), 10.2)
sample.setWidth(5.9)
self.assertEquals(sample.getWidth(), 5.9)
def test_crystal_structure_handling(self):
sample = self._ws.sample()
self.assertEquals(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.assertEquals(sample.hasCrystalStructure(), True)
cs_from_sample = sample.getCrystalStructure()
self.assertEquals(cs.getSpaceGroup().getHMSymbol(), cs_from_sample.getSpaceGroup().getHMSymbol())
self.assertEquals(cs.getUnitCell().a(), cs_from_sample.getUnitCell().a())
self.assertEquals(len(cs.getScatterers()), len(cs_from_sample.getScatterers()))
self.assertEquals(cs.getScatterers()[0], cs_from_sample.getScatterers()[0])
sample.clearCrystalStructure()
self.assertEquals(sample.hasCrystalStructure(), False)
self.assertRaises(RuntimeError, sample.getCrystalStructure)示例4: test_simple
# 需要导入模块: from mantid.simpleapi import CreateWorkspace [as 别名]
# 或者: from mantid.simpleapi.CreateWorkspace import sample [as 别名]
def test_simple(self):
input_x = np.array([0.1,0.2,0.3,0.4,0.5])
input_y = np.array([1.,2,3,2,1])
input_e = np.array([0.1,0.14,0.17,0.14,0.1])
Gr = CreateWorkspace(DataX=input_x,
DataY=input_y,
DataE=input_e)
SetSampleMaterial(InputWorkspace=Gr, ChemicalFormula='Ar')
GKr = PDConvertRealSpace(InputWorkspace=Gr,
To='GK(r)',
From='G(r)')
x=GKr.readX(0)
y=GKr.readY(0)
e=GKr.readE(0)
bsq = Gr.sample().getMaterial().cohScatterLengthSqrd()
rho = Gr.sample().getMaterial().numberDensity
factor = bsq / (4. * np.pi *rho)
self.assertTrue(np.array_equal(x, input_x))
self.assertTrue(np.allclose(y, factor*input_y/input_x))
self.assertTrue(np.allclose(e, factor*input_e/input_x))示例5: SampleTest
# 需要导入模块: from mantid.simpleapi import CreateWorkspace [as 别名]
# 或者: from mantid.simpleapi.CreateWorkspace import sample [as 别名]
class SampleTest(unittest.TestCase):
def setUp(self):
self._ws = CreateWorkspace(DataX=[1,2,3,4,5], DataY=[1,2,3,4,5], OutputWorkspace="dummy")
def test_geometry_getters_and_setters(self):
sample = self._ws.sample()
sample.setThickness(12.5)
self.assertEquals(sample.getThickness(), 12.5)
sample.setHeight(10.2)
self.assertEquals(sample.getHeight(), 10.2)
sample.setWidth(5.9)
self.assertEquals(sample.getWidth(), 5.9)示例6: _parseStructure
# 需要导入模块: from mantid.simpleapi import CreateWorkspace [as 别名]
# 或者: from mantid.simpleapi.CreateWorkspace import sample [as 别名]
def _parseStructure(self, structure):
from mantid.simpleapi import mtd, LoadCIF, CreateWorkspace, DeleteWorkspace
import uuid
self._fromCIF = False
if isinstance(structure, string_types):
if mtd.doesExist(structure):
try:
self._cryst = self._copyCrystalStructure(mtd[structure].sample().getCrystalStructure())
self._getUniqueAtoms()
except RuntimeError:
raise ValueError('Workspace ''%s'' has no valid CrystalStructure' % (structure))
else:
tmpws = CreateWorkspace(1, 1, OutputWorkspace='_tempPointCharge_'+str(uuid.uuid4())[:8])
try:
LoadCIF(tmpws, structure)
# Attached CrystalStructure object gets destroyed when workspace is deleted
self._cryst = self._copyCrystalStructure(tmpws.sample().getCrystalStructure())
except:
DeleteWorkspace(tmpws)
raise
else:
DeleteWorkspace(tmpws)
self._getUniqueAtoms()
elif isinstance(structure, list):
if (len(structure) == 4 and all([isinstance(x, (int, float)) for x in structure])):
structure = [structure]
if (all([isinstance(x, list) and (len(x) == 4) and
all([isinstance(y, (int, float)) for y in x]) for x in structure])):
self._ligands = structure
else:
raise ValueError('Incorrect ligands direct input. Must be a 4-element list or a list '
'of 4-element list. Each ligand must be of the form [charge, x, y, z]')
elif hasattr(structure, 'getScatterers'):
self._cryst = structure
self._getUniqueAtoms()
else:
if not hasattr(structure, 'sample'):
raise ValueError('First input must be a Mantid CrystalStructure object, workspace or string '
'(name of CIF file or workspace)')
try:
self._cryst = self._copyCrystalStructure(structure.sample().getCrystalStructure())
self._getUniqueAtoms()
except RuntimeError:
raise ValueError('Workspace ''%s'' has no valid CrystalStructure' % (structure.name()))示例7: SampleTest
# 需要导入模块: from mantid.simpleapi import CreateWorkspace [as 别名]
# 或者: from mantid.simpleapi.CreateWorkspace import sample [as 别名]
class SampleTest(unittest.TestCase):
def setUp(self):
self._ws = CreateWorkspace(DataX=[1,2,3,4,5], DataY=[1,2,3,4,5], OutputWorkspace="dummy")
def test_geometry_getters_and_setters(self):
sample = self._ws.sample()
sample.setThickness(12.5)
self.assertEquals(sample.getThickness(), 12.5)
sample.setHeight(10.2)
self.assertEquals(sample.getHeight(), 10.2)
sample.setWidth(5.9)
self.assertEquals(sample.getWidth(), 5.9)
def test_crystal_structure_handling(self):
sample = self._ws.sample()
self.assertEquals(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.assertEquals(sample.hasCrystalStructure(), True)
cs_from_sample = sample.getCrystalStructure()
self.assertEquals(cs.getSpaceGroup().getHMSymbol(), cs_from_sample.getSpaceGroup().getHMSymbol())
self.assertEquals(cs.getUnitCell().a(), cs_from_sample.getUnitCell().a())
self.assertEquals(len(cs.getScatterers()), len(cs_from_sample.getScatterers()))
self.assertEquals(cs.getScatterers()[0], cs_from_sample.getScatterers()[0])
sample.clearCrystalStructure()
self.assertEquals(sample.hasCrystalStructure(), False)
self.assertRaises(RuntimeError, sample.getCrystalStructure)
def test_material(self):
SetSampleMaterial(self._ws,"Al2 O3",SampleMassDensity=4)
material = self._ws.sample().getMaterial()
self.assertAlmostEqual(material.numberDensity, 0.1181, places=4)
self.assertAlmostEqual(material.relativeMolecularMass(), 101.961, places=3)
atoms, numatoms = material.chemicalFormula()
self.assertEquals(len(atoms), len(numatoms))
self.assertEquals(len(atoms), 2)
self.assertEquals(numatoms[0], 2)
self.assertEquals(numatoms[1], 3)
xs0 = atoms[0].neutron()
xs1 = atoms[1].neutron()
# the correct way to calculate for coherent cross section
# is to average the scattering lengths then convert to a cross section
b_real = (xs0['coh_scatt_length_real']*2 + xs1['coh_scatt_length_real']*3) / 5
b_imag = (xs0['coh_scatt_length_img']*2 + xs1['coh_scatt_length_img']*3) / 5
xs = .04 * pi * (b_real * b_real + b_imag * b_imag)
self.assertAlmostEquals(material.cohScatterXSection(), xs, places=4)
def test_get_shape(self):
sample = self._ws.sample()
self.assertEquals(type(sample.getShape()), CSGObject)
def test_get_shape_xml(self):
sample = self._ws.sample()
shape = sample.getShape()
xml = shape.getShapeXML()
self.assertEquals(type(xml), str)