def validate(self):
self.tolerance_is_rel_err = True
self.tolerance = 5e-2
# this is neccesary due to appendspectra creating spectrum numbers of 0
self.disableChecking.append('SpectraMap')
if systemtesting.using_gsl_v1():
return ("engg_calibration_bank_1",
"engggui_calibration_bank_1_gsl1.nxs",
"engg_calibration_bank_2",
"engggui_calibration_bank_2_gsl1.nxs",
"engg_calibration_banks_parameters",
"engggui_calibration_banks_parameters_gsl1.nxs",
"Engg difc Zero Peaks Bank 1",
"engggui_difc_zero_peaks_bank_1.nxs",
"Engg difc Zero Peaks Bank 2",
"engggui_difc_zero_peaks_bank_2.nxs")
else:
return ("engg_calibration_bank_1",
"engggui_calibration_bank_1.nxs",
"engg_calibration_bank_2",
"engggui_calibration_bank_2.nxs",
"engg_calibration_banks_parameters",
"engggui_calibration_banks_parameters.nxs",
"Engg difc Zero Peaks Bank 1",
"engggui_difc_zero_peaks_bank_1.nxs",
"Engg difc Zero Peaks Bank 2",
"engggui_difc_zero_peaks_bank_2.nxs")
def validate(self):
self.tolerance_is_rel_err = True
self.tolerance = 1e-2
# this is neccesary due to appendspectra creating spectrum numbers of 0
self.disableChecking.append('SpectraMap')
# fitted peaks table workspace is v sensitive to changes in input data so just validate X0 col
if systemtesting.using_gsl_v1():
reffile = simple.LoadNexus(
Filename="engggui_calibration_bank_cropped_gsl1.nxs")
self.validateSingleColumn(mtd["cropped"].column("X0"),
reffile.column("X0"), self.tolerance)
return ("engg_calibration_banks_parameters",
"engggui_calibration_cropped_parameters_gsl1.nxs",
"Engg difc Zero Peaks Bank cropped",
"engggui_difc_zero_peaks_bank_cropped_gsl1.nxs")
else:
reffile = simple.LoadNexus(
Filename="engggui_calibration_bank_cropped.nxs")
self.validateSingleColumn(mtd["cropped"].column("X0"),
reffile.column("X0"), self.tolerance)
return ("engg_calibration_banks_parameters",
"engggui_calibration_bank_cropped_parameters.nxs",
"Engg difc Zero Peaks Bank cropped",
"engggui_difc_zero_peaks_bank_cropped.nxs")
def validate(self):
self.tolerance = 1e-5
if systemtesting.using_gsl_v1():
return self.focus_results.name(
), "ISIS_Powder-GEM87618_groupedGSAS1.nxs"
else:
return self.focus_results.name(
), "ISIS_Powder-GEM87618_grouped.nxs"
def validate(self):
self.tolerance = 3
self.checkInstrument = False
if systemtesting.using_gsl_v1():
return ("engg_focus_output_bank_1",
"engg_focusing_output_ws_bank_1_gsl1.nxs",
"engg_focus_output_bank_2",
"engg_focusing_output_ws_bank_2_gsl1.nxs")
else:
return ("engg_focus_output_bank_1",
"engg_focusing_output_ws_bank_1.nxs",
"engg_focus_output_bank_2",
"engg_focusing_output_ws_bank_2.nxs")
def validate(self):
# === check detector positions table produced by EnggCalibrateFull
self.assertTrue(self.pos_table)
self.assertEqual(self.pos_table.columnCount(), 10)
self.assertEqual(self.pos_table.rowCount(), 1200)
self.assertEqual(self.pos_table.cell(88, 0), 100089) # det ID
self.assertEqual(self.pos_table.cell(200, 0), 101081) # det ID
self.assertEqual(self.pos_table.cell(88, 0), 100089) # det ID
# The output table of peak parameters has the expected structure
self.assertEqual(self.peaks_info.rowCount(), 1200)
self.assertEqual(self.peaks_info.columnCount(), 2)
self.assertEqual(self.peaks_info.keys(), ['Detector ID', 'Parameters'])
self.assertEqual(self.peaks_info.cell(10, 0), 100011)
self.assertEqual(self.peaks_info.cell(100, 0), 100101)
self.assertEqual(self.peaks_info.cell(123, 0), 101004)
self.assertEqual(self.peaks_info.cell(517, 0), 104038)
self.assertEqual(self.peaks_info.cell(987, 0), 108028)
self.assertEqual(self.peaks_info.cell(1000, 0), 108041)
for idx in [0, 12, 516, 789, 891, 1112]:
cell_val = self.peaks_info.cell(idx, 1)
self.assertTrue(isinstance(cell_val, str))
self.assertEqual(cell_val[-2:], '}}')
# this will be used as a comparison delta in relative terms (percentage)
exdelta_special = 5e-3
# Mac fitting tests produce large differences for some reason.
# Windows results are different but within reasonable bounds
import sys
if "darwin" == sys.platform:
# Some tests need a bigger delta
exdelta_special = 1e-1
# Note that the reference values are given with 12 digits more for reference than
# for assert-comparison purposes (comparisons are not that picky, by far)
single_spectrum_delta = 5e-3
self.assertTrue(rel_err_less_delta(self.pos_table.cell(400, 4), 1.65264105797, single_spectrum_delta))
self.assertTrue(rel_err_less_delta(self.pos_table.cell(200, 5), -0.296705961227, single_spectrum_delta))
if systemtesting.using_gsl_v1(): # Different fitting for gsl_v1 (RHEL 7)
self.assertTrue(rel_err_less_delta(self.pos_table.cell(100, 3), 1.73157775402, single_spectrum_delta))
# DIFA column
self.assertTrue(rel_err_less_delta(self.pos_table.cell(133, 7), -27.229156494, single_spectrum_delta))
# DIFC column
self.assertTrue(rel_err_less_delta(self.pos_table.cell(610, 8), 18684.5429688, single_spectrum_delta))
# TZERO column
self.assertTrue(abs(self.pos_table.cell(1199, 9)) < 20)
# === check difc, zero parameters for GSAS produced by EnggCalibrate
# Bank 1
self.assertTrue(rel_err_less_delta(self.difa, 19.527099828, exdelta_special),
"difa parameter for bank 1 is not what was expected, got: %f" % self.difa)
self.assertTrue(rel_err_less_delta(self.difc, 18383.536587, exdelta_special),
"difc parameter for bank 1 is not what was expected, got: %f" % self.difc)
if "darwin" != sys.platform:
self.assertTrue(abs(self.zero) < 40,
"zero parameter for bank 1 is not what was expected, got: %f" % self.zero)
# Bank 2
self.assertTrue(rel_err_less_delta(self.difa_b2, -2.9592743210, exdelta_special),
"difa parameter for bank 2 is not what was expected, got: %f" % self.difa_b2)
self.assertTrue(rel_err_less_delta(self.difc_b2, 18401.514556, exdelta_special),
"difc parameter for bank 2 is not what was expected, got: %f" % self.difc_b2)
if "darwin" != sys.platform:
self.assertTrue(abs(self.zero_b2) < 20,
"zero parameter for bank 2 is not what was expected, got: %f" % self.zero_b2)
else:
self.assertTrue(rel_err_less_delta(self.pos_table.cell(100, 3), 1.68769443035, single_spectrum_delta))
# DIFA column
self.assertTrue(rel_err_less_delta(self.pos_table.cell(133, 7), -18.6453819275, single_spectrum_delta))
# DIFC column
self.assertTrue(rel_err_less_delta(self.pos_table.cell(610, 8), 18684.5429688, single_spectrum_delta))
# TZERO column
self.assertTrue(abs(self.pos_table.cell(1199, 9)) < 15)
# === check difc, zero parameters for GSAS produced by EnggCalibrate
if sys.platform == "win32": # Windows performs the fit differently enough to cause problems.
# Bank 1
self.assertTrue(rel_err_less_delta(self.difa, 2.31176809660, exdelta_special),
"difa parameter for bank 1 is not what was expected, got: %f" % self.difa)
self.assertTrue(rel_err_less_delta(self.difc, 18440.6101707, exdelta_special),
"difc parameter for bank 1 is not what was expected, got: %f" % self.difc)
self.assertTrue(abs(self.zero) < 40,
"zero parameter for bank 1 is not what was expected, got: %f" % self.zero)
# Bank 2
self.assertTrue(rel_err_less_delta(self.difa_b2, 3.92202365197, exdelta_special),
"difa parameter for bank 2 is not what was expected, got: %f" % self.difa_b2)
self.assertTrue(rel_err_less_delta(self.difc_b2, 18382.7105214, exdelta_special),
"difc parameter for bank 2 is not what was expected, got: %f" % self.difc_b2)
self.assertTrue(abs(self.zero_b2) < 10,
"zero parameter for bank 2 is not what was expected, got: %f" % self.zero_b2)
else:
# Bank 1
self.assertTrue(rel_err_less_delta(self.difa, 2.3265842459, exdelta_special),
"difa parameter for bank 1 is not what was expected, got: %f" % self.difa)
self.assertTrue(rel_err_less_delta(self.difc, 18440.5718578, exdelta_special),
"difc parameter for bank 1 is not what was expected, got: %f" % self.difc)
if "darwin" != sys.platform:
self.assertTrue(abs(self.zero) < 40,
"zero parameter for bank 1 is not what was expected, got: %f" % self.zero)
# Bank 2
self.assertTrue(rel_err_less_delta(self.difa_b2, 3.9220236519, exdelta_special),
"difa parameter for bank 2 is not what was expected, got: %f" % self.difa_b2)
self.assertTrue(rel_err_less_delta(self.difc_b2, 18382.7105215, exdelta_special),
"difc parameter for bank 2 is not what was expected, got: %f" % self.difc_b2)
if "darwin" != sys.platform:
self.assertTrue(abs(self.zero_b2) < 10,
"zero parameter for bank 2 is not what was expected, got: %f" % self.zero_b2)
# === peaks used to fit the difc and zero parameters ===
expected_peaks = [1.1046, 1.3528, 1.5621, 1.6316, 2.7057]
# Note that CalibrateFull is not applied on bank 2. These peaks are not too difficult and
# fitted successfully though (but note the increased DIFC).
self.assertEqual(len(self.peaks), len(expected_peaks))
self.assertEqual(len(self.peaks_b2), len(expected_peaks))
self.assertEqual(self.peaks, expected_peaks)
self.assertEqual(self.peaks_b2, expected_peaks)
self.assertEqual(len(self.peaks_fitted), len(expected_peaks))
self.assertEqual(len(self.peaks_fitted_b2), len(expected_peaks))
# Check that the individual peaks do not deviate too much from the fitted
# straight line
for fit1, expected in zip(self.peaks_fitted, self.peaks):
REF_COEFF_B1 = 18405
self.assertTrue(rel_err_less_delta(fit1 / expected, REF_COEFF_B1, 5e-2))
for fit2, expected_b2 in zip(self.peaks_fitted_b2, self.peaks_b2):
REF_COEFF_B2 = 18385
self.assertTrue(rel_err_less_delta(fit2 / expected_b2, REF_COEFF_B2, 5e-2))
def get_reference_files(self):
self.tolerance = 0.2
# gsl v2 gives a slightly different result than v1
return ['II.IRISConvFitSeq.nxs'
] if using_gsl_v1() else ['II.IRISConvFitSeq_gslv2.nxs']