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reduce.py
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reduce.py
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# Mantid Repository : https://github.com/mantidproject/mantid
#
# Copyright © 2020 ISIS Rutherford Appleton Laboratory UKRI,
# NScD Oak Ridge National Laboratory, European Spallation Source,
# Institut Laue - Langevin & CSNS, Institute of High Energy Physics, CAS
# SPDX - License - Identifier: GPL - 3.0 +
from mantid import logger
import mantid.simpleapi as simple
import os
import numpy as np
class Wish:
NUM_PANELS = 11
NUM_MONITORS = 6
LAMBDA_RANGE = (0.7, 10.35)
def __init__(self, cal_directory, output_folder, delete_ws,
user_directory="/archive/ndxwish/Instrument/data/cycle_", absorb=True):
self.absorb = absorb
self.cal_dir = cal_directory
self.use_folder = user_directory
self.out_folder = output_folder
self.deleteWorkspace = delete_ws
self.is_vanadium = False
self.username = None
self.data_directory = None
self.user_directory = None
self.datafile = None
self.userdatadir = None
self.userdataprocessed = None
self.return_panel = {
1: (6, 19461),
2: (19462, 38917),
3: (38918, 58373),
4: (58374, 77829),
5: (77830, 97285),
6: (97286, 116741),
7: (116742, 136197),
8: (136198, 155653),
9: (155654, 175109),
10: (175110, 194565),
0: (6, 194565)
}
self.return_panel_van = {
1: (6, 19461),
2: (19462, 38917),
3: (38918, 58373),
4: (58374, 77829),
5: (77830, 97285),
6: (77830, 97285),
7: (58374, 77829),
8: (38918, 58373),
9: (19462, 38917),
10: (6, 19461)
}
# update to reflect new cycles
self.cycle_mapping = [("09_2", (586, 774)), ("09_3", (774, 1728)), ("09_4", (1728, 3334)),
("09_5", (3334, 16777)), ("10_1", (16777, 17322)), ("10_2", (17322, 17339)),
("10_3", (17340, 17692)), ("11_1", (17692, 18051)), ("11_2", (18053, 18572)),
("11_3", (18572, 19608)), ("11_4", (19608, 20420)), ("11_5", (20420, 21111)),
("12_1", (21117, 21919)), ("12_2", (21919, 22437)), ("12_3", (22438, 23128)),
("12_4", (23128, 23548)), ("12_5", (23548, 24086)), ("13_1", (24086, 24819)),
("13_2", (24820, 25317)), ("13_3", (25318, 26148)), ("13_4", (26149, 26661)),
("13_5", (26661, 27805)), ("14_1", (27806, 28904)), ("14_2", (28904, 29587)),
("14_3", (29587, 30528)), ("15_1", (30528, 31669)), ("15_2", (31669, 32520)),
("15_3", (32520, 33278)), ("15_4", (33278, 34171)), ("16_1", (34171, 35222)),
("16_2", (35222, 35830)), ("16_3", (35830, 36442)), ("16_4", (36442, 37035)),
("16_5", (37035, 38247)), ("17_1", (38247, 38837)), ("17_2", (38837, 39326)),
("17_4", (39326, 40469)), ("18_1", (40469, 41846)), ("18_2", (41846, 42708)),
("18_3", (42708, 43124))]
def set_user_name(self, username):
self.username = username
def set_data_directory(self, directory="/archive/ndxwish/Instrument/data/cycle_09_5/"):
self.data_directory = directory
def set_user_directory(self, directory):
self.user_directory = directory
def startup(self, cycle='14_3'):
user_data_directory = os.path.normpath(self.use_folder + cycle)
self.set_data_directory(user_data_directory)
logger.notice("Raw Data in : {}".format(user_data_directory))
user_data_processed = self.out_folder
self.set_user_directory(directory=user_data_processed)
logger.notice("Processed Data in : {}".format(user_data_processed))
def get_cycle(self, run_number):
for cycle_pair in self.cycle_mapping:
if run_number in range(cycle_pair[1][0], cycle_pair[1][1]):
return cycle_pair[0]
logger.notice("Failed to find cycle")
# Returns the calibration filename
def get_cal(self):
return os.path.join(self.cal_dir, "WISH_cycle_15_4_noends_10to10_dodgytube_removed_feb2016.cal")
# Returns the grouping filename
def get_group_file(self):
return os.path.join(self.cal_dir, "WISH_cycle_15_4_noends_10to10_dodgytube_removed_feb2016.cal")
def get_vanadium(self, panel, cycle="09_4"):
vanadium_string = {
"09_2": "vana318-{}foc-rmbins-smooth50.nx5",
"09_3": "vana935-{}foc-SS.nx5",
"09_4": "vana3123-{}foc-SS.nx5",
"09_5": "vana3123-{}foc-SS.nx5",
"11_1": "vana17718-{}foc-SS.nxs",
"11_2": "vana16812-{}foc-SS.nx5",
"11_3": "vana18590-{}foc-SS-new.nxs",
"11_4": "vana19612-{}foc-SF-SS.nxs",
}
return os.path.join(self.cal_dir, vanadium_string.get(cycle).format(panel))
def get_file_name(self, run_number, extension):
if extension[0] != 's':
data_dir = self.data_directory
else:
data_dir = self.data_directory
digit = len(str(run_number))
filename = os.path.join(data_dir, "WISH")
for i in range(8 - digit):
filename = filename + "0"
filename += str(run_number) + "." + extension
return filename
# Reads a wish data file return a workspace with a short name
def read(self, number, panel, extension):
if type(number) is int:
filename = self.datafile
logger.notice("will be reading filename...{}".format(filename))
spectra_min, spectra_max = self.return_panel_van.get(panel) if self.is_vanadium else \
self.return_panel.get(panel)
if panel != 0:
output = "w{0}-{1}".format(number, panel)
else:
output = "w{}".format(number)
shared_load_files(extension, filename, output, spectra_max, spectra_min, False)
if extension == "nxs_event":
simple.LoadEventNexus(Filename=filename, OutputWorkspace=output, LoadMonitors='1')
self.read_event_nexus(number, output, panel)
if extension[:10] == "nxs_event_":
label, tmin, tmax = split_string_event(extension)
output = output + "_" + label
if tmax == "end":
simple.LoadEventNexus(Filename=filename, OutputWorkspace=output, FilterByTimeStart=tmin,
LoadMonitors='1', MonitorsAsEvents='1', FilterMonByTimeStart=tmin)
else:
simple.LoadEventNexus(Filename=filename, OutputWorkspace=output, FilterByTimeStart=tmin,
FilterByTimeStop=tmax, LoadMonitors='1', MonitorsAsEvents='1',
FilterMonByTimeStart=tmin, FilterMonByTimeStop=tmax)
self.read_event_nexus(number, output, panel)
else:
num_1, num_2 = split_run_string(number)
output = "w{0}_{1}-{2}".format(num_1, num_2, panel)
output1 = self.load_multi_run_part(extension, num_1, panel)
output2 = self.load_multi_run_part(extension, num_2, panel)
simple.MergeRuns(output1 + "," + output2, output)
simple.DeleteWorkspace(output1)
simple.DeleteWorkspace(output2)
simple.ConvertUnits(InputWorkspace=output, OutputWorkspace=output, Target="Wavelength", Emode="Elastic")
lmin, lmax = Wish.LAMBDA_RANGE
simple.CropWorkspace(InputWorkspace=output, OutputWorkspace=output, XMin=lmin, XMax=lmax)
monitor_run = "monitor{}".format(number)
if monitor_run not in simple.mtd:
monitor = self.process_incidentmon(number, extension, spline_terms=70)
else:
monitor = simple.mtd[monitor_run]
simple.NormaliseToMonitor(InputWorkspace=output, OutputWorkspace=output + "norm1", MonitorWorkspace=monitor)
simple.NormaliseToMonitor(InputWorkspace=output + "norm1", OutputWorkspace=output + "norm2",
MonitorWorkspace=monitor, IntegrationRangeMin=0.7, IntegrationRangeMax=10.35)
simple.DeleteWorkspace(output)
simple.DeleteWorkspace(output + "norm1")
simple.RenameWorkspace(InputWorkspace=output + "norm2", OutputWorkspace=output)
simple.ConvertUnits(InputWorkspace=output, OutputWorkspace=output, Target="TOF", EMode="Elastic")
simple.ReplaceSpecialValues(InputWorkspace=output, OutputWorkspace=output, NaNValue=0.0, NaNError=0.0,
InfinityValue=0.0, InfinityError=0.0)
return output
def load_multi_run_part(self, extension, run, panel):
filename = self.get_file_name(run, extension)
logger.notice("reading filename... {}".format(filename))
spectra_min, spectra_max = self.return_panel.get(panel)
output1 = "w{0}-{1}".format(run, panel)
simple.LoadRaw(Filename=filename, OutputWorkspace=output1, SpectrumMin=str(spectra_min),
SpectrumMax=str(spectra_max), LoadLogFiles="0")
return output1
def read_event_nexus(self, number, output, panel):
simple.RenameWorkspace("{}_monitors".format(output), "w{}_monitors".format(number))
simple.Rebin(InputWorkspace=output, OutputWorkspace=output, Params='6000,-0.00063,110000')
simple.ConvertToMatrixWorkspace(output, output)
spectra_min, spectra_max = self.return_panel.get(panel)
simple.CropWorkspace(InputWorkspace=output, OutputWorkspace=output, StartWorkspaceIndex=spectra_min - 6,
EndWorkspaceIndex=spectra_max - 6)
simple.MaskBins(InputWorkspace=output, OutputWorkspace=output, XMin=99900, XMax=106000)
# Focus dataset for a given panel and return the workspace
def focus_onepanel(self, work, focus, panel):
cal = "WISH_diff{}"
if cal.format("_cal") not in simple.mtd:
simple.LoadDiffCal(filename=self.get_cal(), InstrumentName="WISH", WorkspaceName=cal.format(""))
simple.AlignAndFocusPowder(InputWorkspace=work, OutputWorkspace=focus, GroupingWorkspace=cal.format("_group"),
CalibrationWorkspace=cal.format("_cal"), Dspacing=True, params="-0.00063")
simple.ConvertUnits(InputWorkspace=focus, OutputWorkspace=focus, Target="dSpacing")
if self.deleteWorkspace:
simple.DeleteWorkspace(work)
if panel == 5 or panel == 6:
simple.CropWorkspace(InputWorkspace=focus, OutputWorkspace=focus, XMin=0.3)
return focus
def focus(self, work, panel):
focus = "{}foc".format(work)
if panel != 0:
return self.focus_onepanel(work, focus, panel)
else:
self.focus_onepanel(work, focus, panel)
split(focus)
def process_run(self, number, panel, extension, cycle_vana="09_4", absorb=False, number_density=0.0, scattering=0.0,
attenuation=0.0, height=0.0, radius=0.0):
ws_to_focus = self.read(number, panel, extension)
if absorb:
absorption_corrections(attenuation, height, number_density, radius, scattering, ws_to_focus)
focused_ws = self.focus(ws_to_focus, panel)
panel_crop = {
1: (0.8, 53.3),
2: (0.5, 13.1),
3: (0.5, 7.77),
4: (0.4, 5.86),
5: (0.35, 4.99),
6: (0.35, 4.99),
7: (0.4, 5.86),
8: (0.5, 7.77),
9: (0.5, 13.1),
10: (0.8, 53.3)
}
d_min, d_max = panel_crop.get(panel)
simple.CropWorkspace(InputWorkspace=focused_ws, OutputWorkspace=focused_ws, XMin=d_min, XMax=d_max)
save_location = os.path.join(self.user_directory, "{0}-{1}{2}.{3}")
if panel == 0:
for panel_i in range(Wish.NUM_PANELS):
focused_ws = "w{0}-{1}foc".format(number, panel_i)
simple.CropWorkspace(InputWorkspace=focused_ws, OutputWorkspace=focused_ws, XMin=d_min, XMax=d_max)
logger.notice("will try to load a vanadium with the name: {}".format(self.get_vanadium
(panel_i, cycle_vana)))
self.apply_vanadium_corrections(cycle_vana, panel_i, focused_ws)
simple.SaveGSS(InputWorkspace=focused_ws,
Filename=save_location.format(number, panel_i, extension, "gss"),
Append=False, Bank=1)
simple.SaveFocusedXYE(focused_ws, save_location.format(number, panel_i, extension, "dat"))
simple.SaveNexusProcessed(focused_ws, save_location.format(number, panel_i, extension, "nxs"))
else:
logger.notice("will try to load a vanadium with the name: {}".format(self.get_vanadium
(panel, cycle_vana)))
self.apply_vanadium_corrections(cycle_vana, panel, focused_ws)
simple.SaveGSS(InputWorkspace=focused_ws,
Filename=save_location.format(number, panel, extension, "gss"),
Append=False, Bank=1)
simple.SaveFocusedXYE(focused_ws, save_location.format(number, panel, extension, "dat"))
simple.SaveNexusProcessed(focused_ws, save_location.format(number, panel, extension, "nxs"))
return focused_ws
def apply_vanadium_corrections(self, cyclevana, i, focused_ws):
simple.LoadNexusProcessed(Filename=self.get_vanadium(i, cyclevana), OutputWorkspace="vana")
simple.RebinToWorkspace(WorkspaceToRebin="vana", WorkspaceToMatch=focused_ws, OutputWorkspace="vana")
simple.Divide(LHSWorkspace=focused_ws, RHSWorkspace="vana", OutputWorkspace=focused_ws)
simple.DeleteWorkspace("vana")
simple.ConvertUnits(InputWorkspace=focused_ws, OutputWorkspace=focused_ws, Target="TOF",
EMode="Elastic")
simple.ReplaceSpecialValues(InputWorkspace=focused_ws, OutputWorkspace=focused_ws, NaNValue=0.0,
NaNError=0.0,
InfinityValue=0.0, InfinityError=0.0)
# Create a corrected vanadium (normalise,corrected for attenuation and empty, strip peaks) and
# save a a nexus processed file.
# It looks like smoothing of 100 works quite well
def process_vanadium(self, vanadium, empty, panel, height, radius, cycle_van="09_3", cycle_empty="09_3"):
user_data_directory = self.use_folder + cycle_van + '/'
self.set_data_directory(user_data_directory)
self.datafile = self.get_file_name(vanadium, "raw")
vanadium_ws = self.read(vanadium, panel, "raw")
user_data_directory = self.use_folder + cycle_empty + '/'
self.set_data_directory(user_data_directory)
self.datafile = self.get_file_name(empty, "raw")
empty_ws = self.read(empty, panel, "raw")
simple.Minus(LHSWorkspace=vanadium_ws, RHSWorkspace=empty_ws, OutputWorkspace=vanadium_ws)
simple.DeleteWorkspace(empty_ws)
absorption_corrections(4.8756, height, 0.07118, radius, 5.16, vanadium_ws)
vanfoc = self.focus(vanadium_ws, panel)
panel_crop = {
1: (0.95, 53.3),
2: (0.58, 13.1),
3: (0.44, 7.77),
4: (0.38, 5.86),
5: (0.35, 4.99),
6: (0.35, 4.99),
7: (0.38, 5.86),
8: (0.44, 7.77),
9: (0.58, 13.1),
10: (0.95, 53.3)
}
d_min, d_max = panel_crop.get(panel)
simple.CropWorkspace(InputWorkspace=vanfoc, OutputWorkspace=vanfoc, XMin=d_min, XMax=d_max)
spline_coefficient = {
1: 120,
2: 120,
3: 120,
4: 130,
5: 140,
6: 140,
7: 130,
8: 120,
9: 120,
10: 120
}
simple.SplineBackground(InputWorkspace=vanfoc, OutputWorkspace=vanfoc, NCoeff=spline_coefficient.get(panel))
smoothing_coefficient = "30" if panel == 3 else "40"
simple.SmoothData(InputWorkspace=vanfoc, OutputWorkspace=vanfoc, NPoints=smoothing_coefficient)
return
def create_vanadium_run(self, van_run_number, empty_run_number, panels):
self.is_vanadium = True
vanadium_cycle = self.get_cycle(van_run_number)
empty_cycle = self.get_cycle(empty_run_number)
for panel in panels:
self.process_vanadium(van_run_number, empty_run_number, panel, 4, 0.14999999999999999, vanadium_cycle,
empty_cycle)
monitor_runs = "monitor{}"
simple.DeleteWorkspace(monitor_runs.format(van_run_number))
simple.DeleteWorkspace(monitor_runs.format(empty_run_number))
simple.DeleteWorkspace("WISH_diff_cal")
simple.DeleteWorkspace("WISH_diff_group")
simple.DeleteWorkspace("WISH_diff_mask")
def process_incidentmon(self, number, extension, spline_terms=20):
if type(number) is int:
filename = self.get_file_name(number, extension)
works = "monitor{}".format(number)
shared_load_files(extension, filename, works, 4, 4, True)
if extension[:9] == "nxs_event":
temp = "w{}_monitors".format(number)
works = "w{}_monitor4".format(number)
simple.Rebin(InputWorkspace=temp, OutputWorkspace=temp, Params='6000,-0.00063,110000',
PreserveEvents=False)
simple.ExtractSingleSpectrum(InputWorkspace=temp, OutputWorkspace=works, WorkspaceIndex=3)
else:
num_1, num_2 = split_run_string(number)
works = "monitor{0}_{1}".format(num_1, num_2)
filename = self.get_file_name(num_1, extension)
works1 = "monitor{}".format(num_1)
simple.LoadRaw(Filename=filename, OutputWorkspace=works1, SpectrumMin=4, SpectrumMax=4, LoadLogFiles="0")
filename = self.get_file_name(num_2, extension)
works2 = "monitor{}".format(num_2)
simple.LoadRaw(Filename=filename, OutputWorkspace=works2, SpectrumMin=4, SpectrumMax=4, LoadLogFiles="0")
simple.MergeRuns(InputWorkspaces=works1 + "," + works2, OutputWorkspace=works)
simple.DeleteWorkspace(works1)
simple.DeleteWorkspace(works2)
simple.ConvertUnits(InputWorkspace=works, OutputWorkspace=works, Target="Wavelength", Emode="Elastic")
lambda_min, lambda_max = Wish.LAMBDA_RANGE
simple.CropWorkspace(InputWorkspace=works, OutputWorkspace=works, XMin=lambda_min, XMax=lambda_max)
ex_regions = np.array([[4.57, 4.76],
[3.87, 4.12],
[2.75, 2.91],
[2.24, 2.50]])
simple.ConvertToDistribution(works)
for reg in range(0, 4):
simple.MaskBins(InputWorkspace=works, OutputWorkspace=works, XMin=ex_regions[reg, 0],
XMax=ex_regions[reg, 1])
simple.SplineBackground(InputWorkspace=works, OutputWorkspace=works, WorkspaceIndex=0, NCoeff=spline_terms)
simple.SmoothData(InputWorkspace=works, OutputWorkspace=works, NPoints=40)
simple.ConvertFromDistribution(works)
return works
def reduce(self, run_numbers, panels):
self.is_vanadium = False
for run in run_numbers:
self.startup(self.get_cycle(run))
self.datafile = self.get_file_name(run, "raw")
for panel in panels:
wout = self.process_run(run, panel, "raw", "11_4", absorb=self.absorb, number_density=0.025,
scattering=5.463, attenuation=2.595, height=4.0, radius=0.55)
simple.ConvertUnits(InputWorkspace=wout, OutputWorkspace="{}-d".format(wout), Target="dSpacing",
EMode="Elastic")
simple.DeleteWorkspace("WISH_diff_cal")
simple.DeleteWorkspace("WISH_diff_group")
simple.DeleteWorkspace("WISH_diff_mask")
simple.DeleteWorkspace("monitor{}".format(run))
if 0 in panels:
panels = [1, 2, 3, 4, 5]
for panel in [x for x in panels if x < 6]:
self.save_combined_panel(run, panel)
def save_combined_panel(self, run, panel):
panel_combination = {
5: 6,
4: 7,
3: 8,
2: 9,
1: 10
}
input_ws1 = "w{0}-{1}foc".format(run, panel)
input_ws2 = "w{0}-{1}foc".format(run, panel_combination.get(panel))
combined = "{0}{1}-{2}_{3}foc{4}".format("{0}", run, panel, panel_combination.get(panel), "{1}")
combined_save = combined.format("", "{}")
combined_ws = combined.format("w", "")
simple.RebinToWorkspace(WorkspaceToRebin=input_ws2, WorkspaceToMatch=input_ws1, OutputWorkspace=input_ws2,
PreserveEvents='0')
simple.Plus(LHSWorkspace=input_ws1, RHSWorkspace=input_ws2, OutputWorkspace=combined_ws)
simple.ConvertUnits(InputWorkspace=combined_ws, OutputWorkspace=combined_ws + "-d", Target="dSpacing",
EMode="Elastic")
simple.SaveGSS(combined_ws, os.path.join(self.user_directory, combined_save.format("raw.gss")), Append=False,
Bank=1)
simple.SaveFocusedXYE(combined_ws, os.path.join(self.user_directory, combined_save.format("raw.dat")))
simple.SaveNexusProcessed(combined_ws, os.path.join(self.user_directory, combined_save.format("raw.nxs")))
def absorption_corrections(attenuation, height, number_density, radius, scattering, input_ws):
simple.ConvertUnits(InputWorkspace=input_ws, OutputWorkspace=input_ws, Target="Wavelength", EMode="Elastic")
simple.CylinderAbsorption(InputWorkspace=input_ws, OutputWorkspace="absorptionWS",
CylinderSampleHeight=height, CylinderSampleRadius=radius,
AttenuationXSection=attenuation, ScatteringXSection=scattering,
SampleNumberDensity=number_density, NumberOfSlices="10", NumberOfAnnuli="10",
NumberOfWavelengthPoints="25", ExpMethod="Normal")
simple.Divide(LHSWorkspace=input_ws, RHSWorkspace="absorptionWS", OutputWorkspace=input_ws)
simple.DeleteWorkspace("absorptionWS")
simple.ConvertUnits(InputWorkspace=input_ws, OutputWorkspace=input_ws, Target="TOF", EMode="Elastic")
def split(focus):
for i in range(Wish.NUM_PANELS):
out = "{0}-{1}foc".format(focus[0:len(focus) - 3], i + 1)
simple.ExtractSingleSpectrum(InputWorkspace=focus, OutputWorkspace=out, WorkspaceIndex=i)
simple.DeleteWorkspace(focus)
def split_run_string(string):
split_list = string.split("+")
if split_list[0]:
return int(split_list[0]), int(split_list[1])
def split_string_event(input_string):
# this assumes the form nxs_event_label_tmin_tmax
section = input_string.split('_')
label = section[2]
t_min = section[3]
t_max = section[4]
return label, t_min, t_max
def shared_load_files(extension, filename, ws, spectrum_max, spectrum_min, is_monitor):
if not (extension == "nxs" or extension == "raw" or extension[0] == "s"):
return False
if extension == "nxs":
simple.Load(Filename=filename, OutputWorkspace=ws, SpectrumMin=spectrum_min, SpectrumMax=spectrum_min)
else:
simple.LoadRaw(Filename=filename, OutputWorkspace=ws, SpectrumMin=spectrum_min, SpectrumMax=spectrum_max,
LoadLogFiles="0")
simple.Rebin(InputWorkspace=ws, OutputWorkspace=ws, Params='6000,-0.00063,110000')
if not is_monitor:
simple.MaskBins(InputWorkspace=ws, OutputWorkspace=ws, XMin=99900, XMax=106000)
return True