def test_computeincoherentdos(self):
ws = CreateSampleWorkspace()
# Will fail unless the input workspace has Q and DeltaE axes.
with self.assertRaises(RuntimeError):
ws_DOS = ComputeIncoherentDOS(ws)
ws = CreateSampleWorkspace(XUnit = 'DeltaE')
with self.assertRaises(RuntimeError):
ws_DOS = ComputeIncoherentDOS(ws)
# Creates a workspace with two optic phonon modes at +E and -E with Q^2 dependence and population correct for T=300K
ws = self.createPhononWS(300, 5, 'DeltaE')
# This should work!
ws_DOS = ComputeIncoherentDOS(ws)
self.assertEquals(ws_DOS.getAxis(0).getUnit().unitID(), 'DeltaE')
self.assertEquals(ws_DOS.getNumberHistograms(), 1)
# Checks that it works if the workspace has |Q| along x instead of y, and converts energy to wavenumber
ws = Transpose(ws)
ws_DOS = ComputeIncoherentDOS(ws, Temperature = 300, EnergyBinning = '-20, 0.2, 20', Wavenumbers = True)
self.assertEquals(ws_DOS.getAxis(0).getUnit().unitID(), 'DeltaE_inWavenumber')
self.assertEquals(ws_DOS.blocksize(), 200)
# Checks that the Bose factor correction is ok.
dos_eplus = np.max(ws_DOS.readY(0)[100:200])
dos_eminus = np.max(ws_DOS.readY(0)[:100])
self.assertAlmostEqual(dos_eplus / dos_eminus, 1., places=1)
# Check that unit conversion from cm^-1 to meV works and also that conversion to states/meV is done
ws = self.convertToWavenumber(ws)
SetSampleMaterial(ws, 'Al')
ws_DOSn = ComputeIncoherentDOS(ws, EnergyBinning = '-160, 1.6, 160', StatesPerEnergy = True)
self.assertTrue('states' in ws_DOSn.YUnitLabel())
self.assertEquals(ws_DOSn.getAxis(0).getUnit().unitID(), 'DeltaE')
material = ws.sample().getMaterial()
factor = material.relativeMolecularMass() / (material.totalScatterXSection() * 1000) * 4 * np.pi
self.assertAlmostEqual(np.max(ws_DOSn.readY(0)) / (np.max(ws_DOS.readY(0))*factor), 1., places=1)
def test_computeincoherentdos(self):
ws = CreateSampleWorkspace()
# Will fail unless the input workspace has Q and DeltaE axes.
with self.assertRaises(RuntimeError):
ws_DOS = ComputeIncoherentDOS(ws)
ws = CreateSampleWorkspace(XUnit = 'DeltaE')
with self.assertRaises(RuntimeError):
ws_DOS = ComputeIncoherentDOS(ws)
# Creates a workspace with two optic phonon modes at +E and -E with Q^2 dependence and population correct for T=300K
ws = self.createPhononWS(300, 5, 'DeltaE')
# This should work!
ws_DOS = ComputeIncoherentDOS(ws)
self.assertEqual(ws_DOS.getAxis(0).getUnit().unitID(), 'DeltaE')
self.assertEqual(ws_DOS.getNumberHistograms(), 1)
# Checks that it works if the workspace has |Q| along x instead of y, and converts energy to wavenumber
ws = Transpose(ws)
ws_DOS = ComputeIncoherentDOS(ws, Temperature = 300, EnergyBinning = '-20, 0.2, 20', Wavenumbers = True)
self.assertEqual(ws_DOS.getAxis(0).getUnit().unitID(), 'DeltaE_inWavenumber')
self.assertEqual(ws_DOS.blocksize(), 200)
# Checks that the Bose factor correction is ok.
dos_eplus = np.max(ws_DOS.readY(0)[100:200])
dos_eminus = np.max(ws_DOS.readY(0)[:100])
self.assertAlmostEqual(dos_eplus / dos_eminus, 1., places=1)
# Check that unit conversion from cm^-1 to meV works and also that conversion to states/meV is done
ws = self.convertToWavenumber(ws)
SetSampleMaterial(ws, 'Al')
ws_DOSn = ComputeIncoherentDOS(ws, EnergyBinning = '-160, 1.6, 160', StatesPerEnergy = True)
self.assertTrue('states' in ws_DOSn.YUnitLabel())
self.assertEqual(ws_DOSn.getAxis(0).getUnit().unitID(), 'DeltaE')
material = ws.sample().getMaterial()
factor = material.relativeMolecularMass() / (material.totalScatterXSection() * 1000) * 4 * np.pi
self.assertAlmostEqual(np.max(ws_DOSn.readY(0)) / (np.max(ws_DOS.readY(0))*factor), 1., places=1)
def test_multiple_histograms(self):
energyBins = np.arange(-7., 7., 0.13)
qs = np.array([1.1, 1.3, 1.5, 1.7])
EFixed = 8.
Ys = np.ones(3 * (len(energyBins) - 1))
Es = Ys
verticalAxis = [str(q) for q in qs]
ws = CreateWorkspace(energyBins, Ys, Es, NSpec=3, UnitX='DeltaE',
VerticalAxisUnit='MomentumTransfer', VerticalAxisValues=verticalAxis, StoreInADS=False)
LoadInstrument(ws, InstrumentName='IN4', RewriteSpectraMap=False, StoreInADS=False)
AddSampleLog(ws, LogName='Ei', LogText=str(EFixed), LogType='Number', LogUnit='meV', StoreInADS=False)
dos = ComputeIncoherentDOS(ws, EnergyBinning='Emin, Emax', StoreInADS=False)
self.assertEquals(dos.getNumberHistograms(), 1)
self.assertEquals(dos.getAxis(0).getUnit().unitID(), 'DeltaE')
dos_Xs = dos.readX(0)
self.assertEquals(len(dos_Xs), len(energyBins))
dos_Ys = dos.readY(0)
dos_Es = dos.readE(0)
g1 = self.compute(qs[0:2], energyBins)
g2 = self.compute(qs[1:3], energyBins)
g3 = self.compute(qs[2:4], energyBins)
g = (g1 + g2 + g3) / 3
gE = np.sqrt(g1**2 + g2**2 + g3**2) / 3
np.testing.assert_equal(dos_Xs, energyBins)
for i in range(len(dos_Ys)):
self.assertAlmostEquals(dos_Ys[i], g[i])
self.assertAlmostEquals(dos_Es[i], gE[i])
def test_multiple_histograms(self):
energyBins = np.arange(-7., 7., 0.13)
qs = np.array([1.1, 1.3, 1.5, 1.7])
EFixed = 8.
Ys = np.ones(3 * (len(energyBins) - 1))
Es = Ys
verticalAxis = [str(q) for q in qs]
ws = CreateWorkspace(energyBins, Ys, Es, NSpec=3, UnitX='DeltaE',
VerticalAxisUnit='MomentumTransfer', VerticalAxisValues=verticalAxis, StoreInADS=False)
LoadInstrument(ws, InstrumentName='IN4', RewriteSpectraMap=False, StoreInADS=False)
AddSampleLog(ws, LogName='Ei', LogText=str(EFixed), LogType='Number', LogUnit='meV', StoreInADS=False)
dos = ComputeIncoherentDOS(ws, EnergyBinning='Emin, Emax', StoreInADS=False)
self.assertEqual(dos.getNumberHistograms(), 1)
self.assertEqual(dos.getAxis(0).getUnit().unitID(), 'DeltaE')
dos_Xs = dos.readX(0)
self.assertEqual(len(dos_Xs), len(energyBins))
dos_Ys = dos.readY(0)
dos_Es = dos.readE(0)
g1 = self.compute(qs[0:2], energyBins)
g2 = self.compute(qs[1:3], energyBins)
g3 = self.compute(qs[2:4], energyBins)
g = (g1 + g2 + g3) / 3
gE = np.sqrt(g1**2 + g2**2 + g3**2) / 3
np.testing.assert_equal(dos_Xs, energyBins)
for i in range(len(dos_Ys)):
self.assertAlmostEquals(dos_Ys[i], g[i])
self.assertAlmostEquals(dos_Es[i], gE[i])
def test_computation_nontransposed_TwoThetaW(self):
energyBins = np.arange(-7., 7., 0.13)
twoThetas = np.array([17.])
ws = self.unitySTwoThetaWSingleHistogram(energyBins, twoThetas)
dos = ComputeIncoherentDOS(ws, EnergyBinning='Emin, Emax', StoreInADS=False)
self.assertEquals(dos.getNumberHistograms(), 1)
self.assertEquals(dos.getAxis(0).getUnit().unitID(), 'DeltaE')
dos_Xs = dos.readX(0)
self.assertEquals(len(dos_Xs), len(energyBins))
dos_Ys = dos.readY(0)
dos_Es = dos.readE(0)
g = self.computeFromTwoTheta(twoThetas, energyBins)
np.testing.assert_equal(dos_Xs, energyBins)
for i in range(len(dos_Ys)):
self.assertAlmostEquals(dos_Ys[i], g[i])
self.assertAlmostEquals(dos_Es[i], g[i])
def test_computation_nontransposed_TwoThetaW(self):
energyBins = np.arange(-7., 7., 0.13)
twoThetas = np.array([17.])
ws = self.unitySTwoThetaWSingleHistogram(energyBins, twoThetas)
dos = ComputeIncoherentDOS(ws, EnergyBinning='Emin, Emax', StoreInADS=False)
self.assertEqual(dos.getNumberHistograms(), 1)
self.assertEqual(dos.getAxis(0).getUnit().unitID(), 'DeltaE')
dos_Xs = dos.readX(0)
self.assertEqual(len(dos_Xs), len(energyBins))
dos_Ys = dos.readY(0)
dos_Es = dos.readE(0)
g = self.computeFromTwoTheta(twoThetas, energyBins)
np.testing.assert_equal(dos_Xs, energyBins)
for i in range(len(dos_Ys)):
self.assertAlmostEquals(dos_Ys[i], g[i])
self.assertAlmostEquals(dos_Es[i], g[i])
def test_nondefault_temperature(self):
energyBins = np.arange(-7., 7., 0.13)
qs = np.array([2.3])
temperature = 666.7
ws = self.unitySQWSingleHistogram(energyBins, qs)
dos = ComputeIncoherentDOS(ws, Temperature=temperature, EnergyBinning='Emin, Emax', StoreInADS=False)
self.assertEquals(dos.getNumberHistograms(), 1)
self.assertEquals(dos.getAxis(0).getUnit().unitID(), 'DeltaE')
dos_Xs = dos.readX(0)
self.assertEquals(len(dos_Xs), len(energyBins))
dos_Ys = dos.readY(0)
dos_Es = dos.readE(0)
g = self.compute(qs, energyBins, temperature=temperature)
np.testing.assert_equal(dos_Xs, energyBins)
for i in range(len(dos_Ys)):
self.assertAlmostEquals(dos_Ys[i], g[i])
self.assertAlmostEquals(dos_Es[i], g[i])
def test_nonzero_MDS(self):
energyBins = np.arange(-7., 7., 0.13)
qs = np.array([2.3])
msd = 5.5
ws = self.unitySQWSingleHistogram(energyBins, qs)
dos = ComputeIncoherentDOS(ws, MeanSquareDisplacement=msd, EnergyBinning='Emin, Emax', StoreInADS=False)
self.assertEquals(dos.getNumberHistograms(), 1)
self.assertEquals(dos.getAxis(0).getUnit().unitID(), 'DeltaE')
dos_Xs = dos.readX(0)
self.assertEquals(len(dos_Xs), len(energyBins))
dos_Ys = dos.readY(0)
dos_Es = dos.readE(0)
g = self.compute(qs, energyBins, msd=msd)
np.testing.assert_equal(dos_Xs, energyBins)
for i in range(len(dos_Ys)):
self.assertAlmostEquals(dos_Ys[i], g[i], delta=g[i] * 1e-12)
self.assertAlmostEquals(dos_Es[i], g[i], delta=g[i] * 1e-12)
def test_computation_transposed_QW(self):
energyBins = np.arange(-7., 7., 0.13)
qs = np.array([2.15, 2.25])
ws = self.unitySQWSingleHistogram(energyBins, qs)
ws = Transpose(ws, StoreInADS=False)
dos = ComputeIncoherentDOS(ws, EnergyBinning='Emin, Emax', StoreInADS=False)
self.assertEquals(dos.getNumberHistograms(), 1)
self.assertEquals(dos.getAxis(0).getUnit().unitID(), 'DeltaE')
dos_Xs = dos.readX(0)
self.assertEquals(len(dos_Xs), len(energyBins))
dos_Ys = dos.readY(0)
dos_Es = dos.readE(0)
g = self.compute(qs, energyBins)
np.testing.assert_equal(dos_Xs, energyBins)
for i in range(len(dos_Ys)):
self.assertAlmostEquals(dos_Ys[i], g[i])
self.assertAlmostEquals(dos_Es[i], g[i])
def test_nondefault_temperature(self):
energyBins = np.arange(-7., 7., 0.13)
qs = np.array([2.3])
temperature = 666.7
ws = self.unitySQWSingleHistogram(energyBins, qs)
dos = ComputeIncoherentDOS(ws, Temperature=temperature, EnergyBinning='Emin, Emax', StoreInADS=False)
self.assertEqual(dos.getNumberHistograms(), 1)
self.assertEqual(dos.getAxis(0).getUnit().unitID(), 'DeltaE')
dos_Xs = dos.readX(0)
self.assertEqual(len(dos_Xs), len(energyBins))
dos_Ys = dos.readY(0)
dos_Es = dos.readE(0)
g = self.compute(qs, energyBins, temperature=temperature)
np.testing.assert_equal(dos_Xs, energyBins)
for i in range(len(dos_Ys)):
self.assertAlmostEquals(dos_Ys[i], g[i])
self.assertAlmostEquals(dos_Es[i], g[i])
def test_nonzero_MDS(self):
energyBins = np.arange(-7., 7., 0.13)
qs = np.array([2.3])
msd = 5.5
ws = self.unitySQWSingleHistogram(energyBins, qs)
dos = ComputeIncoherentDOS(ws, MeanSquareDisplacement=msd, EnergyBinning='Emin, Emax', StoreInADS=False)
self.assertEqual(dos.getNumberHistograms(), 1)
self.assertEqual(dos.getAxis(0).getUnit().unitID(), 'DeltaE')
dos_Xs = dos.readX(0)
self.assertEqual(len(dos_Xs), len(energyBins))
dos_Ys = dos.readY(0)
dos_Es = dos.readE(0)
g = self.compute(qs, energyBins, msd=msd)
np.testing.assert_equal(dos_Xs, energyBins)
for i in range(len(dos_Ys)):
self.assertAlmostEquals(dos_Ys[i], g[i], delta=g[i] * 1e-12)
self.assertAlmostEquals(dos_Es[i], g[i], delta=g[i] * 1e-12)
def test_computation_transposed_QW(self):
energyBins = np.arange(-7., 7., 0.13)
qs = np.array([2.15, 2.25])
ws = self.unitySQWSingleHistogram(energyBins, qs)
ws = Transpose(ws, StoreInADS=False)
dos = ComputeIncoherentDOS(ws, EnergyBinning='Emin, Emax', StoreInADS=False)
self.assertEqual(dos.getNumberHistograms(), 1)
self.assertEqual(dos.getAxis(0).getUnit().unitID(), 'DeltaE')
dos_Xs = dos.readX(0)
self.assertEqual(len(dos_Xs), len(energyBins))
dos_Ys = dos.readY(0)
dos_Es = dos.readE(0)
g = self.compute(qs, energyBins)
np.testing.assert_equal(dos_Xs, energyBins)
for i in range(len(dos_Ys)):
self.assertAlmostEquals(dos_Ys[i], g[i])
self.assertAlmostEquals(dos_Es[i], g[i])