class ComputeCalibrationCoefVanTest(unittest.TestCase):
def setUp(self):
input_ws = CreateSampleWorkspace(
Function="User Defined",
UserDefinedFunction="name=LinearBackground, " +
"A0=0.3;name=Gaussian, PeakCentre=5, Height=10, Sigma=0.3",
NumBanks=2,
BankPixelWidth=1,
XMin=0,
XMax=10,
BinWidth=0.1,
BankDistanceFromSample=4.0)
self._input_ws = input_ws
self._table = FindEPP(input_ws, OutputWorkspace="table")
AddSampleLog(self._input_ws,
LogName='wavelength',
LogText='4.0',
LogType='Number',
LogUnit='Angstrom')
for i in range(input_ws.getNumberHistograms()):
y = input_ws.dataY(i)
y.fill(0.)
y[51] = 100.
e = input_ws.dataE(i)
e.fill(0.)
e[51] = 10.
def test_output(self):
outputWorkspaceName = "output_ws"
alg_test = run_algorithm("ComputeCalibrationCoefVan",
VanadiumWorkspace=self._input_ws,
EPPTable=self._table,
OutputWorkspace=outputWorkspaceName)
self.assertTrue(alg_test.isExecuted())
wsoutput = AnalysisDataService.retrieve(outputWorkspaceName)
# Output = Vanadium ws
self.assertEqual(wsoutput.getRun().getLogData('run_title').value,
self._input_ws.getRun().getLogData('run_title').value)
# Size of output workspace
self.assertEqual(wsoutput.getNumberHistograms(),
self._input_ws.getNumberHistograms())
DeleteWorkspace(wsoutput)
return
def test_sum(self):
outputWorkspaceName = "output_ws"
alg_test = run_algorithm("ComputeCalibrationCoefVan",
VanadiumWorkspace=self._input_ws,
EPPTable=self._table,
OutputWorkspace=outputWorkspaceName)
self.assertTrue(alg_test.isExecuted())
wsoutput = AnalysisDataService.retrieve(outputWorkspaceName)
for i in range(wsoutput.getNumberHistograms()):
self.assertEqual(100., wsoutput.readY(i)[0])
self.assertEqual(10., wsoutput.readE(i)[0])
DeleteWorkspace(wsoutput)
def test_dwf_using_default_temperature(self):
outputWorkspaceName = "output_ws"
# change theta to make dwf != 1
EditInstrumentGeometry(self._input_ws,
L2="4,8",
Polar="0,15",
Azimuthal="0,0",
DetectorIDs="1,2")
alg_test = run_algorithm("ComputeCalibrationCoefVan",
VanadiumWorkspace=self._input_ws,
EPPTable=self._table,
OutputWorkspace=outputWorkspaceName)
self.assertTrue(alg_test.isExecuted())
wsoutput = AnalysisDataService.retrieve(outputWorkspaceName)
self._checkDWF(wsoutput, 293.0)
DeleteWorkspace(wsoutput)
def test_temperature_from_sample_log(self):
self._input_ws.mutableRun().addProperty('temperature', 0.0, True)
outputWorkspaceName = "output_ws"
EditInstrumentGeometry(self._input_ws,
L2="4,8",
Polar="0,15",
Azimuthal="0,0",
DetectorIDs="1,2")
alg_test = run_algorithm("ComputeCalibrationCoefVan",
VanadiumWorkspace=self._input_ws,
EPPTable=self._table,
OutputWorkspace=outputWorkspaceName)
self.assertTrue(alg_test.isExecuted())
wsoutput = AnalysisDataService.retrieve(outputWorkspaceName)
self._checkDWF(wsoutput, 0.0)
DeleteWorkspace(wsoutput)
def test_temperature_log_is_time_series(self):
outputWorkspaceName = "output_ws"
EditInstrumentGeometry(self._input_ws,
L2="4,8",
Polar="0,15",
Azimuthal="0,0",
DetectorIDs="1,2")
AddTimeSeriesLog(self._input_ws,
'temperature',
'2010-09-14T04:20:12',
Value='0.0')
AddTimeSeriesLog(self._input_ws,
'temperature',
'2010-09-14T04:20:13',
Value='0.0')
AddTimeSeriesLog(self._input_ws,
'temperature',
'2010-09-14T04:20:14',
Value='0.0')
alg_test = run_algorithm("ComputeCalibrationCoefVan",
VanadiumWorkspace=self._input_ws,
EPPTable=self._table,
OutputWorkspace=outputWorkspaceName)
self.assertTrue(alg_test.isExecuted())
wsoutput = AnalysisDataService.retrieve(outputWorkspaceName)
self._checkDWF(wsoutput, 0.0)
def test_temperature_log_name_from_IPF(self):
self._input_ws.mutableRun().addProperty('sample.temperature', 0.0,
True)
EditInstrumentGeometry(self._input_ws,
L2="4,8",
Polar="0,15",
Azimuthal="0,0",
DetectorIDs="1,2")
SetInstrumentParameter(Workspace=self._input_ws,
ParameterName="temperature_log_entry",
ParameterType="String",
Value="sample.temperature")
outputWorkspaceName = "output_ws"
alg_test = run_algorithm("ComputeCalibrationCoefVan",
VanadiumWorkspace=self._input_ws,
EPPTable=self._table,
OutputWorkspace=outputWorkspaceName)
self.assertTrue(alg_test.isExecuted())
wsoutput = AnalysisDataService.retrieve(outputWorkspaceName)
self._checkDWF(wsoutput, 0.)
def test_temperature_input_overrides_sample_log(self):
self._input_ws.mutableRun().addProperty('temperature', 567.0, True)
outputWorkspaceName = "output_ws"
EditInstrumentGeometry(self._input_ws,
L2="4,8",
Polar="0,15",
Azimuthal="0,0",
DetectorIDs="1,2")
alg_test = run_algorithm("ComputeCalibrationCoefVan",
VanadiumWorkspace=self._input_ws,
EPPTable=self._table,
OutputWorkspace=outputWorkspaceName,
Temperature=0.0)
self.assertTrue(alg_test.isExecuted())
wsoutput = AnalysisDataService.retrieve(outputWorkspaceName)
self._checkDWF(wsoutput, 0.0)
DeleteWorkspace(wsoutput)
def test_input_not_modified(self):
backup = CloneWorkspace(self._input_ws)
outputWorkspaceName = "output_ws"
alg_test = run_algorithm("ComputeCalibrationCoefVan",
VanadiumWorkspace=self._input_ws,
EPPTable=self._table,
OutputWorkspace=outputWorkspaceName)
self.assertTrue(alg_test.isExecuted())
self.assertTrue(CompareWorkspaces(backup, self._input_ws)[0])
DeleteWorkspace(backup)
def test_disabled_debye_waller_correction(self):
outputWorkspaceName = "output_ws"
# change theta to make dwf != 1
EditInstrumentGeometry(self._input_ws,
L2="4,8",
Polar="0,15",
Azimuthal="0,0",
DetectorIDs="1,2")
alg_test = run_algorithm("ComputeCalibrationCoefVan",
VanadiumWorkspace=self._input_ws,
EPPTable=self._table,
OutputWorkspace=outputWorkspaceName,
EnableDWF=False)
self.assertTrue(alg_test.isExecuted())
wsoutput = AnalysisDataService.retrieve(outputWorkspaceName)
for i in range(wsoutput.getNumberHistograms()):
self.assertEqual(100., wsoutput.readY(i)[0])
self.assertEqual(10., wsoutput.readE(i)[0])
DeleteWorkspace(wsoutput)
def tearDown(self):
if AnalysisDataService.doesExist(self._input_ws.name()):
DeleteWorkspace(self._input_ws)
if AnalysisDataService.doesExist(self._table.name()):
DeleteWorkspace(self._table)
def _checkDWF(self, wsoutput, temperature):
self.assertEqual(100., wsoutput.readY(0)[0])
self.assertEqual(10., wsoutput.readE(0)[0])
if temperature == 0.0:
integral = 0.5
elif temperature == 293.0:
integral = 4.736767162094296 / 3.0
else:
raise RuntimeError("Unsupported temperature supplied to " +
"_checkDWF(). Use 0K or 293K only.")
mvan = 0.001 * 50.942 / N_A
Bcoef = 3.0 * integral * 1e+20 * hbar * hbar / (2.0 * mvan * k * 389.0)
dwf = np.exp(-1.0 * Bcoef *
(4.0 * np.pi * np.sin(0.5 * np.radians(15.0)) / 4.0)**2)
self.assertEqual(100. / dwf, wsoutput.readY(1)[0])
self.assertEqual(10. / dwf, wsoutput.readE(1)[0])
class ComputeCalibrationCoefVanTest(unittest.TestCase):
def setUp(self):
input_ws = CreateSampleWorkspace(
Function="User Defined",
UserDefinedFunction="name=LinearBackground, " +
"A0=0.3;name=Gaussian, PeakCentre=5, Height=10, Sigma=0.3",
NumBanks=2, BankPixelWidth=1, XMin=0, XMax=10, BinWidth=0.1,
BankDistanceFromSample=4.0)
self._input_ws = input_ws
self._table = FindEPP(input_ws, OutputWorkspace="table")
AddSampleLog(self._input_ws, LogName='wavelength', LogText='4.0',
LogType='Number', LogUnit='Angstrom')
# These ranges correspond to 6*FWHM of the gaussian above,
# the integration ranges of ComputeCalibrationCoefVan.
self._lowerBoundRange = slice(28, 73)
self._upperBoundRange = slice(27, 74)
def test_output(self):
outputWorkspaceName = "output_ws"
alg_test = run_algorithm("ComputeCalibrationCoefVan",
VanadiumWorkspace=self._input_ws,
EPPTable=self._table,
OutputWorkspace=outputWorkspaceName)
self.assertTrue(alg_test.isExecuted())
wsoutput = AnalysisDataService.retrieve(outputWorkspaceName)
# Output = Vanadium ws
self.assertEqual(wsoutput.getRun().getLogData('run_title').value,
self._input_ws.getRun().getLogData('run_title').value)
# Size of output workspace
self.assertEqual(wsoutput.getNumberHistograms(),
self._input_ws.getNumberHistograms())
DeleteWorkspace(wsoutput)
return
def test_sum(self):
outputWorkspaceName = "output_ws"
alg_test = run_algorithm("ComputeCalibrationCoefVan",
VanadiumWorkspace=self._input_ws,
EPPTable=self._table,
OutputWorkspace=outputWorkspaceName)
self.assertTrue(alg_test.isExecuted())
wsoutput = AnalysisDataService.retrieve(outputWorkspaceName)
# Check whether the sum is calculated correctly, for theta=0, dwf=1
# The result should be somewhere between the full bin sums.
y_sumMin = np.sum(self._input_ws.readY(0)[self._lowerBoundRange])
y_sumMax = np.sum(self._input_ws.readY(0)[self._upperBoundRange])
e_sumMin = np.sqrt(np.sum(np.square(self._input_ws.readE(0)[self._lowerBoundRange])))
e_sumMax = np.sqrt(np.sum(np.square(self._input_ws.readE(0)[self._upperBoundRange])))
self.assertLess(y_sumMin, wsoutput.readY(0)[0])
self.assertGreater(y_sumMax, wsoutput.readY(0)[0])
self.assertLess(e_sumMin, wsoutput.readE(0)[0])
self.assertGreater(e_sumMax, wsoutput.readE(0)[0])
DeleteWorkspace(wsoutput)
def test_dwf_using_default_temperature(self):
outputWorkspaceName = "output_ws"
# change theta to make dwf != 1
EditInstrumentGeometry(self._input_ws, L2="4,8", Polar="0,15",
Azimuthal="0,0", DetectorIDs="1,2")
alg_test = run_algorithm("ComputeCalibrationCoefVan",
VanadiumWorkspace=self._input_ws,
EPPTable=self._table,
OutputWorkspace=outputWorkspaceName)
self.assertTrue(alg_test.isExecuted())
wsoutput = AnalysisDataService.retrieve(outputWorkspaceName)
self._checkDWF(wsoutput, 293.0)
DeleteWorkspace(wsoutput)
def test_temperature_from_sample_log(self):
self._input_ws.mutableRun().addProperty('temperature', 0.0, True)
outputWorkspaceName = "output_ws"
EditInstrumentGeometry(self._input_ws, L2="4,8", Polar="0,15",
Azimuthal="0,0", DetectorIDs="1,2")
alg_test = run_algorithm("ComputeCalibrationCoefVan",
VanadiumWorkspace=self._input_ws,
EPPTable=self._table,
OutputWorkspace=outputWorkspaceName)
self.assertTrue(alg_test.isExecuted())
wsoutput = AnalysisDataService.retrieve(outputWorkspaceName)
self._checkDWF(wsoutput, 0.0)
DeleteWorkspace(wsoutput)
def test_temperature_input_overrides_sample_log(self):
self._input_ws.mutableRun().addProperty('temperature', 567.0, True)
outputWorkspaceName = "output_ws"
EditInstrumentGeometry(self._input_ws, L2="4,8", Polar="0,15",
Azimuthal="0,0", DetectorIDs="1,2")
alg_test = run_algorithm("ComputeCalibrationCoefVan",
VanadiumWorkspace=self._input_ws,
EPPTable=self._table,
OutputWorkspace=outputWorkspaceName,
Temperature=0.0)
self.assertTrue(alg_test.isExecuted())
wsoutput = AnalysisDataService.retrieve(outputWorkspaceName)
self._checkDWF(wsoutput, 0.0)
DeleteWorkspace(wsoutput)
def test_input_not_modified(self):
backup = CloneWorkspace(self._input_ws)
outputWorkspaceName = "output_ws"
alg_test = run_algorithm("ComputeCalibrationCoefVan",
VanadiumWorkspace=self._input_ws,
EPPTable=self._table,
OutputWorkspace=outputWorkspaceName)
self.assertTrue(alg_test.isExecuted())
self.assertTrue(CompareWorkspaces(backup, self._input_ws)[0])
DeleteWorkspace(backup)
def tearDown(self):
if AnalysisDataService.doesExist(self._input_ws.name()):
DeleteWorkspace(self._input_ws)
if AnalysisDataService.doesExist(self._table.name()):
DeleteWorkspace(self._table)
def _checkDWF(self, wsoutput, temperature):
if temperature == 0.0:
integral = 0.5
elif temperature == 293.0:
integral = 4.736767162094296 / 3.0
else:
raise RuntimeError("Unsupported temperature supplied to " +
"_checkDWF(). Use 0K or 293K only.")
y_sumMin = np.sum(self._input_ws.readY(1)[self._lowerBoundRange])
y_sumMax = np.sum(self._input_ws.readY(1)[self._upperBoundRange])
e_sumMin = np.sqrt(np.sum(np.square(self._input_ws.readE(1)[self._lowerBoundRange])))
e_sumMax = np.sqrt(np.sum(np.square(self._input_ws.readE(1)[self._upperBoundRange])))
mvan = 0.001*50.942/N_A
Bcoef = 3.0*integral*1e+20*hbar*hbar/(2.0*mvan*k*389.0)
dwf = np.exp(
-1.0*Bcoef*(4.0*np.pi*np.sin(0.5*np.radians(15.0))/4.0)**2)
self.assertLess(y_sumMin/dwf, wsoutput.readY(1)[0])
self.assertGreater(y_sumMax/dwf, wsoutput.readY(1)[0])
self.assertLess(e_sumMin/dwf, wsoutput.readE(1)[0])
self.assertGreater(e_sumMax/dwf, wsoutput.readE(1)[0])
class ComputeCalibrationCoefVanTest(unittest.TestCase):
def setUp(self):
input_ws = CreateSampleWorkspace(
Function="User Defined",
UserDefinedFunction="name=LinearBackground, " +
"A0=0.3;name=Gaussian, PeakCentre=5, Height=10, Sigma=0.3",
NumBanks=2, BankPixelWidth=1, XMin=0, XMax=10, BinWidth=0.1,
BankDistanceFromSample=4.0)
self._input_ws = input_ws
self._table = FindEPP(input_ws, OutputWorkspace="table")
AddSampleLog(self._input_ws, LogName='wavelength', LogText='4.0',
LogType='Number', LogUnit='Angstrom')
for i in range(input_ws.getNumberHistograms()):
y = input_ws.dataY(i)
y.fill(0.)
y[51] = 100.
e = input_ws.dataE(i)
e.fill(0.)
e[51] = 10.
def test_output(self):
outputWorkspaceName = "output_ws"
alg_test = run_algorithm("ComputeCalibrationCoefVan",
VanadiumWorkspace=self._input_ws,
EPPTable=self._table,
OutputWorkspace=outputWorkspaceName)
self.assertTrue(alg_test.isExecuted())
wsoutput = AnalysisDataService.retrieve(outputWorkspaceName)
# Output = Vanadium ws
self.assertEqual(wsoutput.getRun().getLogData('run_title').value,
self._input_ws.getRun().getLogData('run_title').value)
# Size of output workspace
self.assertEqual(wsoutput.getNumberHistograms(),
self._input_ws.getNumberHistograms())
DeleteWorkspace(wsoutput)
return
def test_sum(self):
outputWorkspaceName = "output_ws"
alg_test = run_algorithm("ComputeCalibrationCoefVan",
VanadiumWorkspace=self._input_ws,
EPPTable=self._table,
OutputWorkspace=outputWorkspaceName)
self.assertTrue(alg_test.isExecuted())
wsoutput = AnalysisDataService.retrieve(outputWorkspaceName)
for i in range(wsoutput.getNumberHistograms()):
self.assertEqual(100., wsoutput.readY(i)[0])
self.assertEqual(10., wsoutput.readE(i)[0])
DeleteWorkspace(wsoutput)
def test_dwf_using_default_temperature(self):
outputWorkspaceName = "output_ws"
# change theta to make dwf != 1
EditInstrumentGeometry(self._input_ws, L2="4,8", Polar="0,15",
Azimuthal="0,0", DetectorIDs="1,2")
alg_test = run_algorithm("ComputeCalibrationCoefVan",
VanadiumWorkspace=self._input_ws,
EPPTable=self._table,
OutputWorkspace=outputWorkspaceName)
self.assertTrue(alg_test.isExecuted())
wsoutput = AnalysisDataService.retrieve(outputWorkspaceName)
self._checkDWF(wsoutput, 293.0)
DeleteWorkspace(wsoutput)
def test_temperature_from_sample_log(self):
self._input_ws.mutableRun().addProperty('temperature', 0.0, True)
outputWorkspaceName = "output_ws"
EditInstrumentGeometry(self._input_ws, L2="4,8", Polar="0,15",
Azimuthal="0,0", DetectorIDs="1,2")
alg_test = run_algorithm("ComputeCalibrationCoefVan",
VanadiumWorkspace=self._input_ws,
EPPTable=self._table,
OutputWorkspace=outputWorkspaceName)
self.assertTrue(alg_test.isExecuted())
wsoutput = AnalysisDataService.retrieve(outputWorkspaceName)
self._checkDWF(wsoutput, 0.0)
DeleteWorkspace(wsoutput)
def test_temperature_log_is_time_series(self):
outputWorkspaceName = "output_ws"
EditInstrumentGeometry(self._input_ws, L2="4,8", Polar="0,15",
Azimuthal="0,0", DetectorIDs="1,2")
AddTimeSeriesLog(
self._input_ws,
'temperature',
'2010-09-14T04:20:12',
Value='0.0')
AddTimeSeriesLog(
self._input_ws,
'temperature',
'2010-09-14T04:20:13',
Value='0.0')
AddTimeSeriesLog(
self._input_ws,
'temperature',
'2010-09-14T04:20:14',
Value='0.0')
alg_test = run_algorithm("ComputeCalibrationCoefVan",
VanadiumWorkspace=self._input_ws,
EPPTable=self._table,
OutputWorkspace=outputWorkspaceName)
self.assertTrue(alg_test.isExecuted())
wsoutput = AnalysisDataService.retrieve(outputWorkspaceName)
self._checkDWF(wsoutput, 0.0)
def test_temperature_log_name_from_IPF(self):
self._input_ws.mutableRun().addProperty('sample.temperature', 0.0, True)
EditInstrumentGeometry(self._input_ws, L2="4,8", Polar="0,15",
Azimuthal="0,0", DetectorIDs="1,2")
SetInstrumentParameter(
Workspace=self._input_ws,
ParameterName="temperature_log_entry",
ParameterType="String",
Value="sample.temperature")
outputWorkspaceName = "output_ws"
alg_test = run_algorithm("ComputeCalibrationCoefVan",
VanadiumWorkspace=self._input_ws,
EPPTable=self._table,
OutputWorkspace=outputWorkspaceName)
self.assertTrue(alg_test.isExecuted())
wsoutput = AnalysisDataService.retrieve(outputWorkspaceName)
self._checkDWF(wsoutput, 0.)
def test_temperature_input_overrides_sample_log(self):
self._input_ws.mutableRun().addProperty('temperature', 567.0, True)
outputWorkspaceName = "output_ws"
EditInstrumentGeometry(self._input_ws, L2="4,8", Polar="0,15",
Azimuthal="0,0", DetectorIDs="1,2")
alg_test = run_algorithm("ComputeCalibrationCoefVan",
VanadiumWorkspace=self._input_ws,
EPPTable=self._table,
OutputWorkspace=outputWorkspaceName,
Temperature=0.0)
self.assertTrue(alg_test.isExecuted())
wsoutput = AnalysisDataService.retrieve(outputWorkspaceName)
self._checkDWF(wsoutput, 0.0)
DeleteWorkspace(wsoutput)
def test_input_not_modified(self):
backup = CloneWorkspace(self._input_ws)
outputWorkspaceName = "output_ws"
alg_test = run_algorithm("ComputeCalibrationCoefVan",
VanadiumWorkspace=self._input_ws,
EPPTable=self._table,
OutputWorkspace=outputWorkspaceName)
self.assertTrue(alg_test.isExecuted())
self.assertTrue(CompareWorkspaces(backup, self._input_ws)[0])
DeleteWorkspace(backup)
def test_disabled_debye_waller_correction(self):
outputWorkspaceName = "output_ws"
# change theta to make dwf != 1
EditInstrumentGeometry(self._input_ws, L2="4,8", Polar="0,15",
Azimuthal="0,0", DetectorIDs="1,2")
alg_test = run_algorithm("ComputeCalibrationCoefVan",
VanadiumWorkspace=self._input_ws,
EPPTable=self._table,
OutputWorkspace=outputWorkspaceName,
EnableDWF=False)
self.assertTrue(alg_test.isExecuted())
wsoutput = AnalysisDataService.retrieve(outputWorkspaceName)
for i in range(wsoutput.getNumberHistograms()):
self.assertEqual(100., wsoutput.readY(i)[0])
self.assertEqual(10., wsoutput.readE(i)[0])
DeleteWorkspace(wsoutput)
def tearDown(self):
if AnalysisDataService.doesExist(self._input_ws.name()):
DeleteWorkspace(self._input_ws)
if AnalysisDataService.doesExist(self._table.name()):
DeleteWorkspace(self._table)
def _checkDWF(self, wsoutput, temperature):
self.assertEqual(100., wsoutput.readY(0)[0])
self.assertEqual(10., wsoutput.readE(0)[0])
if temperature == 0.0:
integral = 0.5
elif temperature == 293.0:
integral = 4.736767162094296 / 3.0
else:
raise RuntimeError("Unsupported temperature supplied to " +
"_checkDWF(). Use 0K or 293K only.")
mvan = 0.001*50.942/N_A
Bcoef = 3.0*integral*1e+20*hbar*hbar/(2.0*mvan*k*389.0)
dwf = np.exp(
-1.0*Bcoef*(4.0*np.pi*np.sin(0.5*np.radians(15.0))/4.0)**2)
self.assertEqual(100./dwf, wsoutput.readY(1)[0])
self.assertEqual(10./dwf, wsoutput.readE(1)[0])
