def _check_region_grouping_ws_exists(grouping_ws_name: str,
inst_ws) -> bool:
"""
Check that the required grouping workspace for this focus exists, and if not present for a North/South bank
focus, retrieve them from the user directories or create them (expected if first focus with loaded calibration)
:param grouping_ws_name: Name of the grouping workspace whose presence in the ADS is being checked
:param inst_ws: Workspace containing the instrument data for use in making a bank grouping workspace
:return: True if the required workspace exists (or has just been loaded/created), False if not
"""
if not Ads.doesExist(grouping_ws_name):
if "North" in grouping_ws_name:
logger.notice(
"NorthBank grouping workspace not present in ADS, loading")
EnggUtils.get_bank_grouping_workspace(1, inst_ws)
return True
elif "South" in grouping_ws_name:
logger.notice(
"SouthBank grouping workspace not present in ADS, loading")
EnggUtils.get_bank_grouping_workspace(2, inst_ws)
return True
else:
logger.warning(
f"Cannot focus as the grouping workspace \"{grouping_ws_name}\" is not present."
)
return False
return True
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
