def run_calibration(ceria_ws, bank, calfile, spectrum_numbers, full_calib):
"""
Creates Engineering calibration files with PDCalibration
:param ceria_ws: The workspace with the ceria data.
:param bank: The bank to crop to, both if none.
:param calfile: The custom calibration file to crop to, not used if none.
:param spectrum_numbers: The spectrum numbers to crop to, no crop if none.
:return: dict containing calibrated diffractometer constants, and copy of the raw ceria workspace
"""
def run_pd_calibration(kwargs_to_pass) -> list:
"""
Call PDCalibration using the keyword arguments supplied, and return it's default list of output workspaces
:param kwargs_to_pass: Keyword arguments to supply to the algorithm
:return: List of output workspaces from PDCalibration
"""
return PDCalibration(**kwargs_to_pass)
def calibrate_region_of_interest(ceria_d_ws, roi: str,
grouping_kwarg: dict,
cal_output: dict) -> None:
"""
Focus the processed ceria workspace (dSpacing) over the chosen region of interest, and run the calibration
using this result
:param ceria_d_ws: Workspace containing the processed ceria data converted to dSpacing
:param roi: String describing chosen region of interest
:param grouping_kwarg: Dict containing kwarg to pass to DiffractionFocussing to select the roi
:param cal_output: Dictionary to append with the output of PDCalibration for the chosen roi
"""
# focus ceria
focused_ceria = DiffractionFocussing(InputWorkspace=ceria_d_ws,
**grouping_kwarg)
ApplyDiffCal(InstrumentWorkspace=focused_ceria,
ClearCalibration=True)
ConvertUnits(InputWorkspace=focused_ceria,
OutputWorkspace=focused_ceria,
Target='TOF')
# calibration of focused data over chosen region of interest
kwargs["InputWorkspace"] = focused_ceria
kwargs["OutputCalibrationTable"] = "engggui_calibration_" + roi
kwargs["DiagnosticWorkspaces"] = "diag_" + roi
cal_roi = run_pd_calibration(kwargs)[0]
cal_output[roi] = cal_roi
# need to clone the data as PDCalibration rebins
ceria_raw = CloneWorkspace(InputWorkspace=ceria_ws)
# initial process of ceria ws
NormaliseByCurrent(InputWorkspace=ceria_ws, OutputWorkspace=ceria_ws)
ApplyDiffCal(InstrumentWorkspace=ceria_ws,
CalibrationWorkspace=full_calib)
ConvertUnits(InputWorkspace=ceria_ws,
OutputWorkspace=ceria_ws,
Target='dSpacing')
kwargs = {
"PeakPositions":
EnggUtils.default_ceria_expected_peaks(final=True),
"TofBinning":
[15500, -0.0003,
52000], # using a finer binning now have better stats
"PeakWindow": 0.04,
"MinimumPeakHeight": 0.5,
"PeakFunction": 'BackToBackExponential',
"CalibrationParameters": 'DIFC+TZERO+DIFA',
"UseChiSq": True
}
cal_output = dict()
grp_ws = None
if (spectrum_numbers or calfile) is None:
if bank == '1' or bank is None:
grp_ws = EnggUtils.get_bank_grouping_workspace(1, ceria_raw)
grouping_kwarg = {"GroupingWorkspace": grp_ws}
calibrate_region_of_interest(ceria_ws, "bank_1",
grouping_kwarg, cal_output)
if bank == '2' or bank is None:
grp_ws = EnggUtils.get_bank_grouping_workspace(2, ceria_raw)
grouping_kwarg = {"GroupingWorkspace": grp_ws}
calibrate_region_of_interest(ceria_ws, "bank_2",
grouping_kwarg, cal_output)
elif calfile is None:
grp_ws = EnggUtils.create_grouping_workspace_from_spectra_list(
spectrum_numbers, ceria_raw)
grouping_kwarg = {"GroupingWorkspace": grp_ws}
calibrate_region_of_interest(ceria_ws, "Cropped", grouping_kwarg,
cal_output)
else:
grp_ws = EnggUtils.create_grouping_workspace_from_calfile(
calfile, ceria_raw)
grouping_kwarg = {"GroupingWorkspace": grp_ws}
calibrate_region_of_interest(ceria_ws, "Custom", grouping_kwarg,
cal_output)
cal_params = list()
# in the output calfile, rows are present for all detids, only read one from the region of interest
for bank_cal in cal_output:
mask_ws_name = "engggui_calibration_" + bank_cal + "_mask"
mask_ws = Ads.retrieve(mask_ws_name)
row_no = EnggUtils.get_first_unmasked_specno_from_mask_ws(mask_ws)
row = cal_output[bank_cal].row(row_no)
current_fit_params = {
'difc': row['difc'],
'difa': row['difa'],
'tzero': row['tzero']
}
cal_params.append(current_fit_params)
return cal_params, ceria_raw, grp_ws
def run_calibration(sample_ws,
vanadium_workspace,
van_integration,
bank,
spectrum_numbers,
full_inst_calib):
"""
Creates Engineering calibration files with PDCalibration
:param sample_ws: The workspace with the sample data.
:param vanadium_workspace: The workspace with the vanadium data
:param van_integration: The integration values from the vanadium corrections
:param bank: The bank to crop to, both if none.
:param spectrum_numbers: The spectrum numbers to crop to, no crop if none.
:param full_inst_calib : workspace containing the full instrument calibration
:return: The calibration output files, the vanadium curves workspace(s), and a clone of the sample file
"""
def run_pd_calibration(kwargs_to_pass):
return simple.PDCalibration(**kwargs_to_pass)
def focus_and_make_van_curves(ceria_d, vanadium_d, grouping_kwarg):
# focus ceria
focused_ceria = simple.DiffractionFocussing(InputWorkspace=ceria_d, **grouping_kwarg)
simple.ApplyDiffCal(InstrumentWorkspace=focused_ceria, ClearCalibration=True)
tof_focused = simple.ConvertUnits(InputWorkspace=focused_ceria, Target='TOF')
# focus van data
focused_van = simple.DiffractionFocussing(InputWorkspace=vanadium_d, **grouping_kwarg)
background_van = simple.EnggEstimateFocussedBackground(InputWorkspace=focused_van, NIterations='15',
XWindow=0.03)
simple.DeleteWorkspace(focused_ceria)
simple.DeleteWorkspace(focused_van)
return tof_focused, background_van
def ws_initial_process(ws):
"""Run some processing common to both the sample and vanadium workspaces"""
simple.NormaliseByCurrent(InputWorkspace=ws, OutputWorkspace=ws)
simple.ApplyDiffCal(InstrumentWorkspace=ws, CalibrationWorkspace=full_inst_calib)
simple.ConvertUnits(InputWorkspace=ws, OutputWorkspace=ws, Target='dSpacing')
return ws
def calibrate_region_of_interest(roi, df_kwarg):
focused_roi, curves_roi = focus_and_make_van_curves(ws_d, ws_van_d, df_kwarg)
simple.RenameWorkspace(curves_roi, ("curves_" + roi))
curves_output.append(curves_roi)
# final calibration of focused data
kwargs["InputWorkspace"] = focused_roi
kwargs["OutputCalibrationTable"] = "engg_calibration_" + roi
kwargs["DiagnosticWorkspaces"] = "diag_" + roi
cal_roi = run_pd_calibration(kwargs)[0]
cal_output[roi] = cal_roi
# need to clone the data as PDCalibration rebins
sample_raw = simple.CloneWorkspace(InputWorkspace=sample_ws)
ws_van = simple.CloneWorkspace(vanadium_workspace)
ws_van_d = ws_initial_process(ws_van)
# sensitivity correction
ws_van_d /= van_integration
simple.ReplaceSpecialValues(InputWorkspace=ws_van_d, OutputWorkspace=ws_van_d, NaNValue=0, InfinityValue=0)
ws_d = ws_initial_process(sample_ws)
simple.DeleteWorkspace(van_integration)
kwargs = {
"PeakPositions": Utils.default_ceria_expected_peaks(final=True),
"TofBinning": [15500, -0.0003, 52000], # using a finer binning now have better stats
"PeakWindow": 0.04,
"MinimumPeakHeight": 0.5,
"PeakFunction": 'BackToBackExponential',
"CalibrationParameters": 'DIFC+TZERO+DIFA',
"UseChiSq": True
}
cal_output = dict()
curves_output = list()
if spectrum_numbers is None:
if bank == '1' or bank is None:
df_kwarg = {"GroupingFileName": NORTH_BANK_CAL}
calibrate_region_of_interest("bank_1", df_kwarg)
if bank == '2' or bank is None:
df_kwarg = {"GroupingFileName": SOUTH_BANK_CAL}
calibrate_region_of_interest("bank_2", df_kwarg)
else:
grp_ws = Utils.create_grouping_workspace_from_spectra_list(spectrum_numbers, sample_raw)
df_kwarg = {"GroupingWorkspace": grp_ws}
calibrate_region_of_interest("Cropped", df_kwarg)
simple.DeleteWorkspace(ws_van)
simple.DeleteWorkspace("tof_focused")
cal_params = list()
# in the output calfile, rows are present for all detids, only read one from the region of interest
bank_1_read_row = 0
bank_2_read_row = 1200
for bank_cal in cal_output:
if bank_cal == "bank_1":
read = bank_1_read_row
elif bank_cal == "bank_2":
read = bank_2_read_row
else:
read = int(Utils.create_spectrum_list_from_string(spectrum_numbers)[0]) # this can be int64
row = cal_output[bank_cal].row(read)
current_fit_params = {'difc': row['difc'], 'difa': row['difa'], 'tzero': row['tzero']}
cal_params.append(current_fit_params)
return cal_params, sample_raw, curves_output