def append_spectrum(single, composite):
"""
Append a single spectrum to a matrix workspace.
Caveat to solve: single and composite have different number of bins
:param single: workspace containing the single new spectrum
:param composite: workspace matrix containing the processed spectra
"""
# Find binning triad for the single and composite workspaces
qs = single.dataX(0)
qsm, dqs, qsM = qs[0], (qs[-1]-qs[0])/(len(qs)-1), qs[-1]
qc = composite.dataX(0)
qcm, dqc, qcM = qc[0], (qc[-1]-qc[0])/(len(qc)-1), qc[-1]
# Find the biggest range and finer binning
qmin = qsm if qsm < qcm else qcm
dq = dqs if dqs < dqc else dqc
qmax = qsM if qsM < qcM else qcM
# Rebin when necessary
delete_single = False
if [qsm, dqs, qsM] != [qmin, dq, qmax]:
delete_single = True
single = Rebin(single, [qmin, dq, qmax])
if [qcm, dqc, qcM] != [qmin, dq, qmax]:
composite = Rebin(composite, [qmin, dq, qmax], OutputWorkspace=composite.name())
composite = AppendSpectra(composite, single, OutputWorkspace=composite.name())
if delete_single:
DeleteWorkspace(single)
return composite
def test_isCommonLogBins(self):
self.assertFalse(self._test_ws.isCommonLogBins())
ws = CreateSampleWorkspace('Event')
ws = Rebin(ws, '1,-1,10000')
self.assertTrue(ws.isCommonLogBins())
ws = Rebin(ws, '1,-0.1,10000')
self.assertTrue(ws.isCommonLogBins())
def rebin_reduction(workspace_name, rebin_string, multi_frame_rebin_string, num_bins):
"""
@param workspace_name Name of workspace to rebin
@param rebin_string Rebin parameters
@param multi_frame_rebin_string Rebin string for multiple frame rebinning
@param num_bins Max number of bins in input frames
"""
from mantid.simpleapi import (Rebin, RebinToWorkspace, SortXAxis)
if rebin_string is not None:
if multi_frame_rebin_string is not None and num_bins is not None:
# Multi frame data
if mtd[workspace_name].blocksize() == num_bins:
Rebin(InputWorkspace=workspace_name,
OutputWorkspace=workspace_name,
Params=rebin_string)
else:
Rebin(InputWorkspace=workspace_name,
OutputWorkspace=workspace_name,
Params=multi_frame_rebin_string)
else:
# Regular data
SortXAxis(InputWorkspace=workspace_name,
OutputWorkspace=workspace_name)
Rebin(InputWorkspace=workspace_name,
OutputWorkspace=workspace_name,
Params=rebin_string)
else:
try:
# If user does not want to rebin then just ensure uniform binning across spectra
RebinToWorkspace(WorkspaceToRebin=workspace_name,
WorkspaceToMatch=workspace_name,
OutputWorkspace=workspace_name)
except RuntimeError:
logger.warning('Rebinning failed, will try to continue anyway.')
def PyExec(self):
ws_list = self.getProperty('InputWorkspaces').value
x_min = self.getProperty('XMin').value
x_max = self.getProperty('XMax').value
scale_bool = self.getProperty('CalculateScale').value
offset_bool = self.getProperty('CalculateOffset').value
flattened_list = self.unwrap_groups(ws_list)
largest_range_spectrum, rebin_param = self.get_common_bin_range_and_largest_spectra(flattened_list)
CloneWorkspace(InputWorkspace=flattened_list[0], OutputWorkspace='ws_conjoined')
Rebin(InputWorkspace='ws_conjoined', OutputWorkspace='ws_conjoined', Params=rebin_param)
for ws in flattened_list[1:]:
temp = CloneWorkspace(InputWorkspace=ws)
temp = Rebin(InputWorkspace=temp, Params=rebin_param)
ConjoinWorkspaces(InputWorkspace1='ws_conjoined',
InputWorkspace2=temp,
CheckOverlapping=False)
ws_conjoined = AnalysisDataService.retrieve('ws_conjoined')
ref_spec = ws_conjoined.getSpectrum(largest_range_spectrum).getSpectrumNo()
ws_conjoined, offset, scale, chisq = MatchSpectra(InputWorkspace=ws_conjoined,
ReferenceSpectrum=ref_spec,
CalculateScale=scale_bool,
CalculateOffset=offset_bool)
x_min, x_max, bin_width = self.fit_x_lims_to_match_histogram_bins(ws_conjoined, x_min, x_max)
ws_conjoined = CropWorkspaceRagged(InputWorkspace=ws_conjoined, XMin=x_min, XMax=x_max)
ws_conjoined = Rebin(InputWorkspace=ws_conjoined, Params=[min(x_min), bin_width, max(x_max)])
merged_ws = SumSpectra(InputWorkspace=ws_conjoined, WeightedSum=True, MultiplyBySpectra=False, StoreInADS=False)
DeleteWorkspace(ws_conjoined)
self.setProperty('OutputWorkspace', merged_ws)
def PyExec(self):
self._setup()
if self._binning_for_calc.size == 0:
x = np.array(self._input_ws.readX(self._incident_index))
self._binning_for_calc = [
i for i in [min(x), x[1] -
x[0], max(x) + x[1] - x[0]]
]
else:
x = np.arange(self._binning_for_calc[0], self._binning_for_calc[2],
self._binning_for_calc[1])
if self._binning_for_fit.size == 0:
x_fit = np.array(self._input_ws.readX(self._incident_index))
y_fit = np.array(self._input_ws.readY(self._incident_index))
else:
rebinned = Rebin(InputWorkspace=self._input_ws,
Params=self._binning_for_fit,
PreserveEvents=True,
StoreInADS=False)
x_fit = np.array(rebinned.readX(self._incident_index))
y_fit = np.array(rebinned.readY(self._incident_index))
rebin_norm = x.size / x_fit.size
x_bin_centers = 0.5 * (x[:-1] + x[1:])
if len(x_fit) != len(y_fit):
x_fit = 0.5 * (x_fit[:-1] + x_fit[1:])
if self._fit_spectrum_with == 'CubicSpline':
# Fit using cubic spline
fit, fit_prime = self.fit_cubic_spline(x_fit,
y_fit,
x_bin_centers,
s=1e7)
elif self._fit_spectrum_with == 'CubicSplineViaMantid':
# Fit using cubic spline via Mantid
fit, fit_prime = self.fit_cubic_spline_via_mantid_spline_smoothing(
self._input_ws,
params_input=self._binning_for_fit,
params_output=self._binning_for_calc,
Error=0.0001,
MaxNumberOfBreaks=0)
elif self._fit_spectrum_with == 'GaussConvCubicSpline':
# Fit using Gauss conv cubic spline
fit, fit_prime = self.fit_cubic_spline_with_gauss_conv(
x_fit, y_fit, x_bin_centers, sigma=0.5)
# Create output workspace
unit = self._input_ws.getAxis(0).getUnit().unitID()
output_workspace = CreateWorkspace(DataX=x,
DataY=np.append(fit, fit_prime) /
rebin_norm,
UnitX=unit,
NSpec=2,
Distribution=False,
ParentWorkspace=self._input_ws,
StoreInADS=False)
self.setProperty("OutputWorkspace", output_workspace)
def load_and_rebin(runs: List[int],
output_workspace: str,
rebin_params: List[float],
banks: Optional[List[int]] = None) -> Workspace2D:
r"""
@brief Load a list of run numbers and rebin
This function assumes the runs are large and events cannot be all loaded into memory. Hence, a run is loaded
at a time, rebinned to TOF counts, events are dropped, and counts are added to the cumulative histogram
resulting from loading the previous runs.
@param runs : list of run numbers
@param rebin_params : a triad of first, step, and last. A negative step indicates logarithmic binning
@param output_workspace : the name of the output `MatrixWorkspace`
@param banks : list of bank numbers, if one wants to load only certain banks.
@return handle to the output workspace
"""
instrument = 'CORELLI'
kwargs = {} if banks is None else {
'BankName': ','.join([f'bank{b}' for b in banks])
}
# Load the first run
logger.information(
f'Loading run {runs[0]}. {len(runs)} runs remaining to be loaded')
LoadEventNexus(Filename=f'{instrument}_{runs[0]}',
OutputWorkspace=output_workspace,
LoadLogs=False,
**kwargs)
if rebin_params is not None:
Rebin(InputWorkspace=output_workspace,
OutputWorkspace=output_workspace,
Params=rebin_params,
PreserveEvents=False)
# Iteratively load the remaining run, adding to the final workspace each time
try:
single_run = '__single_run_' + output_workspace
for i, run in enumerate(runs[1:]):
logger.information(
f'Loading run {run}. {len(runs) - 1 - i} runs remaining to be loaded'
)
LoadEventNexus(Filename=f'{instrument}_{run}',
OutputWorkspace=single_run,
LoadLogs=False,
**kwargs)
if rebin_params is not None:
Rebin(InputWorkspace=single_run,
OutputWorkspace=single_run,
Params=rebin_params,
PreserveEvents=False)
Plus(LHSWorkspace=output_workspace,
RHSWorkspace=single_run,
OutputWorkspace=output_workspace)
DeleteWorkspace(single_run) # save memory as quick as possible
except RuntimeError:
DeleteWorkspace(single_run) # a bit of clean-up
return mtd[output_workspace]
def handle_saving_event_workspace_when_saving_as_histogram(binning, runs, def_type, inst):
ws_in_monitor = mtd[ADD_FILES_SUM_TEMPORARY_MONITORS]
if binning == 'Monitors':
mon_x = ws_in_monitor.dataX(0)
binning = str(mon_x[0])
bin_gap = mon_x[1] - mon_x[0]
binning = binning + "," + str(bin_gap)
for j in range(2, len(mon_x)):
next_bin_gap = mon_x[j] - mon_x[j-1]
if next_bin_gap != bin_gap:
bin_gap = next_bin_gap
binning = binning + "," + str(mon_x[j-1]) + "," + str(bin_gap)
binning = binning + "," + str(mon_x[len(mon_x)-1])
sanslog.notice(binning)
Rebin(InputWorkspace=ADD_FILES_SUM_TEMPORARY, OutputWorkspace='AddFilesSumTemporary_Rebin', Params=binning,
PreserveEvents=False)
# loading the nexus file using LoadNexus is necessary because it has some metadata
# that is not in LoadEventNexus. This must be fixed.
filename, ext = _make_filename(runs[0], def_type, inst)
workspace_type = get_workspace_type(filename)
if workspace_type is WorkspaceType.MultiperiodEvent:
# If we are dealing with multi-period event workspaces then there is no way of getting any other
# sample log information hence we use make a copy of the monitor workspace and use that instead
# of the reloading the first file again
CloneWorkspace(InputWorkspace=ADD_FILES_SUM_TEMPORARY_MONITORS, OutputWorkspace=ADD_FILES_SUM_TEMPORARY)
else:
LoadNexus(Filename=filename, OutputWorkspace=ADD_FILES_SUM_TEMPORARY,
SpectrumMax=ws_in_monitor.getNumberHistograms())
# User may have selected a binning which is different from the default
Rebin(InputWorkspace=ADD_FILES_SUM_TEMPORARY, OutputWorkspace=ADD_FILES_SUM_TEMPORARY, Params=binning)
# For now the monitor binning must be the same as the detector binning
# since otherwise both cannot exist in the same output histogram file
Rebin(InputWorkspace=ADD_FILES_SUM_TEMPORARY_MONITORS, OutputWorkspace=ADD_FILES_SUM_TEMPORARY_MONITORS,
Params=binning)
ws_in_monitor = mtd[ADD_FILES_SUM_TEMPORARY_MONITORS]
wsOut = mtd[ADD_FILES_SUM_TEMPORARY]
ws_in_detector = mtd['AddFilesSumTemporary_Rebin']
# We loose added sample log information since we reload a single run workspace
# and conjoin with the added workspace. In order to preserve some added sample
# logs we need to transfer them at this point
transfer_special_sample_logs(from_ws=ws_in_detector, to_ws=wsOut)
mon_n = ws_in_monitor.getNumberHistograms()
for i in range(mon_n):
wsOut.setY(i, ws_in_monitor.dataY(i))
wsOut.setE(i, ws_in_monitor.dataE(i))
ConjoinWorkspaces(wsOut, ws_in_detector, CheckOverlapping=True)
if 'AddFilesSumTemporary_Rebin' in mtd:
DeleteWorkspace('AddFilesSumTemporary_Rebin')
def _create_flat_background_test_workspace(workspace_name):
LoadNexusProcessed(Filename="LOQ48127", OutputWorkspace=workspace_name)
workspace = AnalysisDataService.retrieve(workspace_name)
# Rebin to only have four values at 11, 31, 51, 70.5
workspace = Rebin(workspace, "1,20,80")
# For each spectrum we set the first two entries to 2 and the other two entries to 4.
for index in range(workspace.getNumberHistograms()):
data_y = workspace.dataY(index)
data_y[0] = 2.
data_y[1] = 2.
data_y[2] = 4.
data_y[3] = 4.
return workspace
def _prepare_workspace(workspace, data=None):
"""
Creates a test monitor workspace with 4 bins
"""
workspace = Rebin(InputWorkspace=workspace, Params="5000, 5000, 25000", OutputWorkspace=workspace)
# Now set specified monitors to specified values
if data is not None:
for key, value in list(data.items()):
data_y = workspace.dataY(key)
for index in range(len(data_y)):
data_y[index] = value[index]
return workspace
def _create_flat_background_test_workspace(workspace_name):
LoadNexusProcessed(Filename="LOQ48127", OutputWorkspace=workspace_name)
workspace = AnalysisDataService.retrieve(workspace_name)
# Rebin to only have four values at 11, 31, 51, 70.5
workspace = Rebin(workspace, "1,20,80")
# For each spectrum we set the first two entries to 2 and the other two entries to 4.
for index in range(workspace.getNumberHistograms()):
data_y = workspace.dataY(index)
data_y[0] = 2.
data_y[1] = 2.
data_y[2] = 4.
data_y[3] = 4.
return workspace
def _prepare_trans_data(self, ws, value):
rebin_string = "{0}, {1}, {2}".format(self.test_tof_min,
self.test_tof_width,
self.test_tof_max)
ws = Rebin(InputWorkspace=ws, Params=rebin_string, StoreInADS=False)
# Set all entries to value
for hist in range(ws.getNumberHistograms()):
data_y = ws.dataY(hist)
for index in range(len(data_y)):
data_y[index] = value
# This will be the background bin
data_y[0] = 0.1
return ws
def rebin_reduction(workspace_name, rebin_string, multi_frame_rebin_string,
num_bins):
"""
@param workspace_name Name of workspace to rebin
@param rebin_string Rebin parameters
@param multi_frame_rebin_string Rebin string for multiple frame rebinning
@param num_bins Max number of bins in input frames
"""
from mantid.simpleapi import (Rebin, SortXAxis, RemoveSpectra)
if rebin_string is not None:
if multi_frame_rebin_string is not None and num_bins is not None:
# Multi frame data
if mtd[workspace_name].blocksize() == num_bins:
Rebin(InputWorkspace=workspace_name,
OutputWorkspace=workspace_name,
Params=rebin_string)
else:
Rebin(InputWorkspace=workspace_name,
OutputWorkspace=workspace_name,
Params=multi_frame_rebin_string)
else:
# Regular data
RemoveSpectra(InputWorkspace=workspace_name,
OutputWorkspace=workspace_name,
RemoveSpectraWithNoDetector=True)
SortXAxis(InputWorkspace=workspace_name,
OutputWorkspace=workspace_name)
Rebin(InputWorkspace=workspace_name,
OutputWorkspace=workspace_name,
Params=rebin_string)
else:
try:
# If user does not want to rebin then just ensure uniform binning across spectra
# extract the binning parameters from the first spectrum.
# there is probably a better way to calculate the binning parameters, but this
# gets the right answer.
xaxis = mtd[workspace_name].readX(0)
params = []
for i, x in enumerate(xaxis):
params.append(x)
if i < len(xaxis) - 1:
params.append(xaxis[i + 1] - x) # delta
Rebin(InputWorkspace=workspace_name,
OutputWorkspace=workspace_name,
Params=params)
except RuntimeError:
logger.warning('Rebinning failed, will try to continue anyway.')
def _create_single_test_workspace(fwhm, output_name, i):
function = "name=Lorentzian,Amplitude=100,PeakCentre=27500,FWHM=" + str(
fwhm)
CreateSampleWorkspace(Function='User Defined',
UserDefinedFunction=function,
XMin=27000,
XMax=28000,
BinWidth=10,
NumBanks=1,
OutputWorkspace=output_name)
ConvertUnits(InputWorkspace=output_name,
OutputWorkspace=output_name,
Target='DeltaE',
EMode='Indirect',
EFixed=1.5)
Rebin(InputWorkspace=output_name,
OutputWorkspace=output_name,
Params=[-0.2, 0.004, 0.2])
LoadInstrument(Workspace=output_name,
InstrumentName='IRIS',
RewriteSpectraMap=True)
SetInstrumentParameter(Workspace=output_name,
ParameterName='Efixed',
DetectorList=range(1, 113),
ParameterType='Number',
Value='1.5')
output = AnalysisDataService.retrieve(output_name)
output.mutableRun()['run_number'] = i + 1
output.mutableRun()['sample'] = [1, 2, 3]
output.mutableRun()['sample'].units = " "
def _apply_corrections(self, w, target='sample'):
"""
Apply a series of corrections and normalizations to the input
workspace
Parameters
----------
w: Mantid.EventsWorkspace
Input workspace
target: str
Specify the entity the workspace refers to. Valid options are
'sample', 'background', and 'vanadium'
Returns
-------
Mantid.EventsWorkspace
"""
MaskDetectors(w, MaskedWorkspace=self._t_mask)
_t_corr = ModeratorTzeroLinear(w) # delayed emission from moderator
_t_corr = self.add_previous_pulse(_t_corr)
_t_corr = ConvertUnits(_t_corr, Target='Wavelength', Emode='Elastic')
l_s, l_e = self._wavelength_band[0], self._wavelength_band[1]
_t_corr = CropWorkspace(_t_corr, XMin=l_s, XMax=l_e)
_t_corr = Rebin(_t_corr,
Params=[l_s, self._wavelength_dl, l_e],
PreserveEvents=False)
if self.getProperty('MonitorNormalization').value is True:
_t_corr = self._monitor_normalization(_t_corr, target)
return _t_corr
def _calculate_wavelength_band(self):
"""
Calculate the wavelength band using the monitors from the sample runs
Consider wavelenghts with an associated intensity above a certain
fraction of the maximum observed intensity.
"""
_t_w = self._load_monitors('sample')
_t_w = ConvertUnits(_t_w, Target='Wavelength', Emode='Elastic')
l_min, l_max = 0.0, 20.0
_t_w = CropWorkspace(_t_w, XMin=l_min, XMax=l_max)
_t_w = OneMinusExponentialCor(_t_w,
C='0.20749999999999999',
C1='0.001276')
_t_w = Scale(_t_w, Factor='1e-06', Operation='Multiply')
_t_w = Rebin(_t_w,
Params=[l_min, self._wavelength_dl, l_max],
PreserveEvents=False)
y = _t_w.readY(0)
k = np.argmax(y) # y[k] is the maximum observed intensity
factor = 0.8 # 80% of the maximum intensity
i_s = k - 1
while y[i_s] > factor * y[k]:
i_s -= 1
i_e = k + 1
while y[i_e] > factor * y[k]:
i_e += 1
x = _t_w.readX(0)
self._wavelength_band = [x[i_s], x[i_e]]
def runTest(self):
flood = CreateFloodWorkspace('OFFSPEC00035946.nxs', StartSpectrum=250, EndSpectrum=600,
ExcludeSpectra=[260, 261, 262, 516, 517, 518], OutputWorkspace='flood')
data = Load('OFFSPEC00044998.nxs')
data = Rebin(data, [0,1000,100000], PreserveEvents=False)
data = ConvertUnits(data, 'Wavelength')
ApplyFloodWorkspace(InputWorkspace=data, FloodWorkspace=flood, OutputWorkspace=self.out_ws_name)
def _rebin(ws, params, wsNames, algorithmLogging):
"""Rebin a workspace."""
rebinnedWSName = wsNames.withSuffix('rebinned')
rebinnedWS = Rebin(InputWorkspace=ws,
OutputWorkspace=rebinnedWSName,
Params=params,
EnableLogging=algorithmLogging)
return rebinnedWS
def save_reduction(workspace_names, formats, x_units='DeltaE'):
"""
Saves the workspaces to the default save directory.
@param workspace_names List of workspace names to save
@param formats List of formats to save in
@param x_units X units
"""
from mantid.simpleapi import (SaveSPE, SaveNexusProcessed, SaveNXSPE,
SaveAscii, Rebin, DeleteWorkspace,
ConvertSpectrumAxis, SaveDaveGrp)
for workspace_name in workspace_names:
if 'spe' in formats:
SaveSPE(InputWorkspace=workspace_name,
Filename=workspace_name + '.spe')
if 'nxs' in formats:
SaveNexusProcessed(InputWorkspace=workspace_name,
Filename=workspace_name + '.nxs')
if 'nxspe' in formats:
SaveNXSPE(InputWorkspace=workspace_name,
Filename=workspace_name + '.nxspe')
if 'ascii' in formats:
# Changed to version 2 to enable re-loading of files into mantid
saveAsciiAlg = AlgorithmManager.createUnmanaged('SaveAscii', 2)
saveAsciiAlg.initialize()
saveAsciiAlg.setProperty('InputWorkspace', workspace_name)
saveAsciiAlg.setProperty('Filename', workspace_name + '.dat')
saveAsciiAlg.execute()
if 'aclimax' in formats:
if x_units == 'DeltaE_inWavenumber':
bins = '24, -0.005, 4000' #cm-1
else:
bins = '3, -0.005, 500' #meV
Rebin(InputWorkspace=workspace_name,
OutputWorkspace=workspace_name + '_aclimax_save_temp',
Params=bins)
SaveAscii(InputWorkspace=workspace_name + '_aclimax_save_temp',
Filename=workspace_name + '_aclimax.dat',
Separator='Tab')
DeleteWorkspace(Workspace=workspace_name + '_aclimax_save_temp')
if 'davegrp' in formats:
ConvertSpectrumAxis(InputWorkspace=workspace_name,
OutputWorkspace=workspace_name +
'_davegrp_save_temp',
Target='ElasticQ',
EMode='Indirect')
SaveDaveGrp(InputWorkspace=workspace_name + '_davegrp_save_temp',
Filename=workspace_name + '.grp')
DeleteWorkspace(Workspace=workspace_name + '_davegrp_save_temp')
def setUp(self) -> None:
r"""Fixture runs at the beginning of every test method"""
spacings_reference = [
0.9179, 0.9600, 1.0451, 1.2458, 1.3576, 1.5677, 1.6374, 3.1353
] # silicon
# add one Gaussian peak for every reference d-spacing
peak_functions = list()
for spacing in spacings_reference:
peak_function = f'name=Gaussian, PeakCentre={spacing}, Height={10 * np.sqrt(spacing)}, Sigma={0.003 * spacing}'
peak_functions.append(peak_function)
function = ';'.join(peak_functions)
begin, end, bin_width = spacings_reference[
0] - 0.5, spacings_reference[-1] + 0.5, 0.0001
# Single 10x10 rectangular detector, located 4m downstream the sample along the X-axis
# Each detector has the same histogram of intensities, showing eight Gaussian peaks with centers at the
# reference d-spacings
CreateSampleWorkspace(WorkspaceType='Histogram',
Function='User Defined',
UserDefinedFunction=function,
XUnit='dSpacing',
XMin=begin,
XMax=end,
BinWidth=bin_width,
NumBanks=1,
PixelSpacing=0.02,
SourceDistanceFromSample=10.0,
BankDistanceFromSample=4.0,
OutputWorkspace='test_workspace_dSpacing')
RotateInstrumentComponent(Workspace='test_workspace_dSpacing',
ComponentName='bank1',
X=0.,
Y=1.,
z=0.,
Angle=90,
RelativeRotation=True)
MoveInstrumentComponent(Workspace='test_workspace_dSpacing',
ComponentName='bank1',
X=4.0,
y=0.0,
z=0.0,
RelativePosition=False)
# Eight peaks now in TOF. Only when the instrument is located 4m downstream along the X-axis will we obtain
# the correct d-Spacings if we convert back to dSpacings units. If we perturb the instrument and convert
# back to dSpacing units, we'll obtain eight peaks centered at d-spacings sligthly different than the
# reference values
ConvertUnits(InputWorkspace='test_workspace_dSpacing',
Target='TOF',
EMode='Elastic',
OutputWorkspace='test_workspace_TOF')
Rebin(InputWorkspace='test_workspace_TOF',
Params=[300, 1.0, 16666.7],
OutputWorkspace='test_workspace_TOF')
ConvertUnits(InputWorkspace='test_workspace_TOF',
Target='dSpacing',
EMode='Elastic',
OutputWorkspace='test_workspace_dSpacing')
self.spacings_reference = spacings_reference
def GetIncidentSpectrumFromMonitor(Filename,
OutputWorkspace="IncidentWorkspace",
IncidentIndex=0,
TransmissionIndex=1,
Binning=".1,6000,2.9",
BinType="ResampleX"):
# -------------------------------------------------
# Joerg's read_bm.pro code
# Loop workspaces to get each incident spectrum
monitor = 'monitor'
LoadNexusMonitors(Filename=Filename, OutputWorkspace=monitor)
ConvertUnits(InputWorkspace=monitor,
OutputWorkspace=monitor,
Target='Wavelength',
EMode='Elastic')
lambdaMin, lambdaBinning, lambdaMax = [
float(x) for x in Binning.split(',')
]
for x in [lambdaMin, lambdaBinning, lambdaMax]:
print(x, type(x))
if BinType == 'ResampleX':
ResampleX(
InputWorkspace=monitor,
OutputWorkspace=monitor,
XMin=[lambdaMin], # TODO change ResampleX
XMax=[lambdaMax],
NumberBins=abs(int(lambdaBinning)),
LogBinning=(int(lambdaBinning) < 0),
PreserveEvents=True)
elif BinType == 'Rebin':
Rebin(InputWorkspace=monitor,
OutputWorkspace=monitor,
Params=[lambdaMin, lambdaBinning, lambdaMax],
PreserveEvents=True)
ConvertToPointData(InputWorkspace=monitor, OutputWorkspace=monitor)
lam = mtd[monitor].readX(IncidentIndex) # wavelength in A
bm = mtd[monitor].readY(IncidentIndex) # neutron counts / microsecond
p = 0.000794807 # Pressure
thickness = .1 # 1 mm = .1 cm
abs_xs_3He = 5333.0 # barns for lambda == 1.798 A
p_to_rho = 2.43e-5 # pressure to rho (atoms/angstroms^3)
# p is set to give efficiency of 1.03 10^-5 at 1.8 A
e0 = abs_xs_3He * lam / 1.798 * p_to_rho * p * thickness
print('Efficiency:', 1. - np.exp(-e0))
bmeff = bm / (1. - np.exp(-e0)) # neutron counts / microsecond
print(bmeff)
# bmeff = bmeff / constants.micro # neutron counts / second
CreateWorkspace(DataX=lam,
DataY=bmeff,
OutputWorkspace=OutputWorkspace,
UnitX='Wavelength')
mtd[OutputWorkspace].setYUnit('Counts')
return mtd[OutputWorkspace]
def save_reduction(worksspace_names, formats, x_units='DeltaE'):
"""
Saves the workspaces to the default save directory.
@param worksspace_names List of workspace names to save
@param formats List of formats to save in
@param Output X units
"""
from mantid.simpleapi import (SaveSPE, SaveNexusProcessed, SaveNXSPE,
SaveAscii, Rebin, DeleteWorkspace,
ConvertSpectrumAxis, SaveDaveGrp)
for workspace_name in worksspace_names:
if 'spe' in formats:
SaveSPE(InputWorkspace=workspace_name,
Filename=workspace_name + '.spe')
if 'nxs' in formats:
SaveNexusProcessed(InputWorkspace=workspace_name,
Filename=workspace_name + '.nxs')
if 'nxspe' in formats:
SaveNXSPE(InputWorkspace=workspace_name,
Filename=workspace_name + '.nxspe')
if 'ascii' in formats:
# Version 1 of SaveAscii produces output that works better with excel/origin
# For some reason this has to be done with an algorithm object, using the function
# wrapper with Version did not change the version that was run
saveAsciiAlg = AlgorithmManager.createUnmanaged('SaveAscii', 1)
saveAsciiAlg.initialize()
saveAsciiAlg.setProperty('InputWorkspace', workspace_name)
saveAsciiAlg.setProperty('Filename', workspace_name + '.dat')
saveAsciiAlg.execute()
if 'aclimax' in formats:
if x_units == 'DeltaE_inWavenumber':
bins = '24, -0.005, 4000' #cm-1
else:
bins = '3, -0.005, 500' #meV
Rebin(InputWorkspace=workspace_name,
OutputWorkspace=workspace_name + '_aclimax_save_temp',
Params=bins)
SaveAscii(InputWorkspace=workspace_name + '_aclimax_save_temp',
Filename=workspace_name + '_aclimax.dat',
Separator='Tab')
DeleteWorkspace(Workspace=workspace_name + '_aclimax_save_temp')
if 'davegrp' in formats:
ConvertSpectrumAxis(InputWorkspace=workspace_name,
OutputWorkspace=workspace_name + '_davegrp_save_temp',
Target='ElasticQ',
EMode='Indirect')
SaveDaveGrp(InputWorkspace=workspace_name + '_davegrp_save_temp',
Filename=workspace_name + '.grp')
DeleteWorkspace(Workspace=workspace_name + '_davegrp_save_temp')
def PyExec(self):
self._setup()
if not self.getProperty("InputWorkspace").isDefault:
self._output_ws = CloneWorkspace(Inputworkspace=self._input_ws,
OutputWorkspace=self._output_ws,
StoreInADS=False)
else:
self._output_ws = CreateWorkspace(NSpec=1, DataX=[0], DataY=[0],
UnitX='Wavelength', Distribution=False,
StoreInADS=False)
self._output_ws = Rebin(InputWorkspace=self._output_ws,
Params=self._bin_params,
StoreInADS=False)
if self._output_ws.isDistribution():
ConvertFromDistribution(Workspace=self._output_ws,
StoreInADS=False)
self._output_ws = ConvertToPointData(InputWorkspace=self._output_ws,
StoreInADS=False)
self._output_ws = ConvertUnits(InputWorkspace=self._output_ws,
Target='Wavelength',
EMode='Elastic',
StoreInADS=False)
if self.getProperty('Alpha').isDefault:
if self._density_type == 'Mass Density':
SetSampleMaterial(
InputWorkspace=self._output_ws,
ChemicalFormula=self._chemical_formula,
SampleMassDensity=self._density,
StoreInADS=False)
self._density = self._output_ws.sample().getMaterial().numberDensityEffective
elif self._density_type == 'Number Density':
SetSampleMaterial(
InputWorkspace=self._output_ws,
ChemicalFormula=self._chemical_formula,
SampleNumberDensity=self._density,
StoreInADS=False)
else:
raise RuntimeError(f'Unknown "DensityType": {self._density_type}')
if self.getProperty('MeasuredEfficiency').isDefault:
self._calculate_area_density_from_density()
else:
self._calculate_area_density_from_efficiency()
self._calculate_alpha_absXS_term()
if self._xsection_type == "TotalXSection":
self._calculate_alpha_scatXS_term()
wavelengths = self._output_ws.readX(0)
efficiency = self._calculate_efficiency(wavelengths)
for histo in range(self._output_ws.getNumberHistograms()):
self._output_ws.setY(histo, efficiency)
self.setProperty('OutputWorkspace', self._output_ws)
def fitCubicSplineViaMantidSplineSmoothing(InputWorkspace, Params, **kwargs):
Rebin(InputWorkspace=InputWorkspace,
OutputWorkspace='fit',
Params=Params,
PreserveEvents=True)
SplineSmoothing(InputWorkspace='fit',
OutputWorkspace='fit',
OutputWorkspaceDeriv='fit_prime',
DerivOrder=1,
**kwargs)
return mtd['fit'].readY(0), mtd['fit_prime_1'].readY(0)
def append_spectrum(single, composite):
"""
Append a single spectrum to a matrix workspace.
Caveat to solve: single and composite have different number of bins
:param single: workspace containing the single new spectrum
:param composite: workspace matrix containing the processed spectra
"""
# Find binning triad for the single and composite workspaces
qs = single.dataX(0)
qsm, dqs, qsM = qs[0], (qs[-1] - qs[0]) / (len(qs) - 1), qs[-1]
qc = composite.dataX(0)
qcm, dqc, qcM = qc[0], (qc[-1] - qc[0]) / (len(qc) - 1), qc[-1]
# Find the biggest range and finer binning
qmin = qsm if qsm < qcm else qcm
dq = dqs if dqs < dqc else dqc
qmax = qsM if qsM < qcM else qcM
# Rebin when necessary
delete_single = False
if [qsm, dqs, qsM] != [qmin, dq, qmax]:
delete_single = True
single = Rebin(single, [qmin, dq, qmax])
if [qcm, dqc, qcM] != [qmin, dq, qmax]:
composite = Rebin(composite, [qmin, dq, qmax],
OutputWorkspace=composite.name())
composite = AppendSpectra(composite,
single,
OutputWorkspace=composite.name())
if delete_single:
DeleteWorkspace(single)
return composite
def save_reduction(workspace_names, formats, x_units='DeltaE'):
"""
Saves the workspaces to the default save directory.
@param workspace_names List of workspace names to save
@param formats List of formats to save in
@param x_units X units
"""
from mantid.simpleapi import (SaveSPE, SaveNexusProcessed, SaveNXSPE,
SaveAscii, Rebin, DeleteWorkspace,
ConvertSpectrumAxis, SaveDaveGrp)
for workspace_name in workspace_names:
if 'spe' in formats:
SaveSPE(InputWorkspace=workspace_name,
Filename=workspace_name + '.spe')
if 'nxs' in formats:
SaveNexusProcessed(InputWorkspace=workspace_name,
Filename=workspace_name + '.nxs')
if 'nxspe' in formats:
SaveNXSPE(InputWorkspace=workspace_name,
Filename=workspace_name + '.nxspe')
if 'ascii' in formats:
_save_ascii(workspace_name, workspace_name + ".dat")
if 'aclimax' in formats:
if x_units == 'DeltaE_inWavenumber':
bins = '24, -0.005, 4000' # cm-1
else:
bins = '3, -0.005, 500' # meV
Rebin(InputWorkspace=workspace_name,
OutputWorkspace=workspace_name + '_aclimax_save_temp',
Params=bins)
SaveAscii(InputWorkspace=workspace_name + '_aclimax_save_temp',
Filename=workspace_name + '_aclimax.dat',
Separator='Tab')
DeleteWorkspace(Workspace=workspace_name + '_aclimax_save_temp')
if 'davegrp' in formats:
ConvertSpectrumAxis(InputWorkspace=workspace_name,
OutputWorkspace=workspace_name +
'_davegrp_save_temp',
Target='ElasticQ',
EMode='Indirect')
SaveDaveGrp(InputWorkspace=workspace_name + '_davegrp_save_temp',
Filename=workspace_name + '.grp')
DeleteWorkspace(Workspace=workspace_name + '_davegrp_save_temp')
def _create_event_workspace(self,
run_number,
prefix='',
includeMonitors=True):
name = prefix + str(run_number)
CreateSampleWorkspace(WorkspaceType='Event',
NumBanks=1,
NumMonitors=3,
BankPixelWidth=2,
XMin=200,
OutputWorkspace=name)
if includeMonitors:
CropWorkspace(InputWorkspace=name,
StartWorkspaceIndex=0,
EndWorkspaceIndex=2,
OutputWorkspace=name + '_monitors')
Rebin(InputWorkspace=name + '_monitors',
Params='0,200,20000',
OutputWorkspace=name + '_monitors',
PreserveEvents=False)
CropWorkspace(InputWorkspace=name,
StartWorkspaceIndex=3,
EndWorkspaceIndex=4,
OutputWorkspace=name)
AddSampleLog(Workspace=name,
LogName='run_number',
LogText=str(run_number))
AddTimeSeriesLog(Workspace=name,
Name="proton_charge",
Time="2010-01-01T00:00:00",
Value=100)
AddTimeSeriesLog(Workspace=name,
Name="proton_charge",
Time="2010-01-01T00:10:00",
Value=100)
AddTimeSeriesLog(Workspace=name,
Name="proton_charge",
Time="2010-01-01T00:20:00",
Value=80)
AddTimeSeriesLog(Workspace=name,
Name="proton_charge",
Time="2010-01-01T00:30:00",
Value=80)
AddTimeSeriesLog(Workspace=name,
Name="proton_charge",
Time="2010-01-01T00:40:00",
Value=15)
AddTimeSeriesLog(Workspace=name,
Name="proton_charge",
Time="2010-01-01T00:50:00",
Value=100)
def FitIncidentSpectrum(InputWorkspace,
OutputWorkspace,
FitSpectrumWith='GaussConvCubicSpline',
BinningForFit="0.15,0.05,3.2",
BinningForCalc=None,
PlotDiagnostics=False):
incident_ws = mtd[InputWorkspace]
# Fit Incident Spectrum
# Get axis for actual calc (either provided in BinningForCalc or extracted
# from incident wksp)
incident_index = 0
if BinningForCalc is None:
x = incident_ws.readX(incident_index)
else:
try:
params = [float(x) for x in BinningForCalc.split(',')]
except AttributeError:
params = [float(x) for x in BinningForCalc]
xlo, binsize, xhi = params
x = np.arange(xlo, xhi, binsize)
Rebin(incident_ws,
OutputWorkspace='fit',
Params=BinningForFit,
PreserveEvents=True)
x_fit = np.array(mtd['fit'].readX(incident_index))
y_fit = np.array(mtd['fit'].readY(incident_index))
if FitSpectrumWith == 'CubicSpline':
fit, fit_prime = fitCubicSpline(x_fit, y_fit, x, s=1e7)
elif FitSpectrumWith == 'CubicSplineViaMantid':
fit, fit_prime = fitCubicSplineViaMantidSplineSmoothing(
InputWorkspace, Params=BinningForFit, MaxNumberOfBreaks=8)
elif FitSpectrumWith == 'HowellsFunction':
fit, fit_prime = fitHowellsFunction(x_fit, y_fit, x)
elif FitSpectrumWith == 'GaussConvCubicSpline':
fit, fit_prime = fitCubicSplineWithGaussConv(x_fit, y_fit, x, sigma=2)
else:
raise Exception("Unknown method for fitting incident spectrum")
return
CreateWorkspace(DataX=x,
DataY=np.append(fit, fit_prime),
OutputWorkspace=OutputWorkspace,
UnitX='Wavelength',
NSpec=2,
Distribution=False)
return mtd[OutputWorkspace]
def extract_cuts_matrix(workspace: MatrixWorkspace,
xmin: float,
xmax: float,
ymin: float,
ymax: float,
xcut_name: str,
ycut_name: str,
log_algorithm_calls: bool = True):
"""
Assuming a MatrixWorkspace with vertical numeric axis, extract 1D cuts from the region defined
by the given parameters
:param workspace: A MatrixWorkspace with a vertical NumericAxis
:param xmin: X min for bounded region
:param xmax: X max for bounded region
:param ymin: Y min for bounded region
:param ymax: Y max for bounded region
:param xcut_name: Name of the X cut. Empty indicates it should be skipped
:param ycut_name: Name of the Y cut. Empty indicates it should be skipped
:param log_algorithm_calls: Log the algorithm call or be silent
"""
tmp_crop_region = '__tmp_sv_region_extract'
transpose = False
roi = extract_roi_matrix(workspace, xmin, xmax, ymin, ymax, transpose,
tmp_crop_region, log_algorithm_calls)
# perform ycut first so xcut can reuse tmp workspace for rebinning if necessary
if ycut_name:
Rebin(InputWorkspace=roi,
OutputWorkspace=ycut_name,
Params=[xmin, xmax - xmin, xmax],
EnableLogging=log_algorithm_calls)
Transpose(InputWorkspace=ycut_name,
OutputWorkspace=ycut_name,
EnableLogging=log_algorithm_calls)
if xcut_name:
if not roi.isCommonBins():
# rebin to a common grid using the resolution from the spectrum
# with the lowest resolution to avoid overbinning
roi = _rebin_to_common_grid(roi, xmin, xmax, log_algorithm_calls)
SumSpectra(InputWorkspace=roi,
OutputWorkspace=xcut_name,
EnableLogging=log_algorithm_calls)
try:
DeleteWorkspace(tmp_crop_region, EnableLogging=log_algorithm_calls)
except ValueError:
pass
def _convert_to_q(self, w):
"""
Convert to momentum transfer with the desired binning
Parameters
----------
w: Mantid.MatrixWorkspace2D
Returns
-------
Mantid.MatrixWorkspace2D
"""
_t_w = ConvertUnits(w, Target='MomentumTransfer', Emode='Elastic')
_t_w = Rebin(_t_w, Params=self._qbins, PreserveEvents=False)
_t_w = SumSpectra(_t_w, OutputWorkspace=w.name())
return _t_w
def _alignAndFocus(self, params, calib, cal_File, group):
# loading the ISAW detcal file will override the default instrument
if calib == 'DetCal File':
LoadIsawDetCal(InputWorkspace='WS', Filename=cal_File)
if calib in ['Convert Units', 'DetCal File']:
ConvertUnits(InputWorkspace='WS',
Target='dSpacing', OutputWorkspace='WS_d')
else:
self.log().notice("\n calibration file : %s" % cal_File)
AlignDetectors(InputWorkspace='WS', CalibrationFile=cal_File,
Outputworkspace='WS_d')
Rebin(InputWorkspace='WS_d', Params=params, Outputworkspace='WS_d')
DiffractionFocussing(InputWorkspace='WS_d', GroupingWorkspace=group,
PreserveEvents=False, OutputWorkspace='WS_red')
def _apply_corrections(self, w, target='sample'):
"""
Apply a series of corrections and normalizations to the input
workspace
Parameters
----------
w: Mantid.EventsWorkspace
Input workspace
target: str
Specify the entity the workspace refers to. Valid options are
'sample', 'background', and 'vanadium'
Returns
-------
Mantid.EventsWorkspace
"""
MaskDetectors(w, MaskedWorkspace=self._t_mask)
local_name = tws('corr')
_t_corr = ModeratorTzeroLinear(w,
Gradient=self._tzero['gradient'],
Intercept=self._tzero['intercept'],
OutputWorkspace=local_name)
# Correct old DAS shift of fast neutrons. See GitHub issue 23855
if self._das_version == VDAS.v1900_2018:
_t_corr = self.add_previous_pulse(_t_corr)
_t_corr = ConvertUnits(_t_corr,
Target='Wavelength',
Emode='Elastic',
OutputWorkspace=local_name)
l_s, l_e = self._wavelength_band[0], self._wavelength_band[1]
_t_corr = CropWorkspace(_t_corr,
XMin=l_s,
XMax=l_e,
OutputWorkspace=local_name)
_t_corr = Rebin(_t_corr,
Params=[l_s, self._wavelength_dl, l_e],
PreserveEvents=False,
OutputWorkspace=local_name)
if self.getProperty('DoFluxNormalization').value is True:
_t_corr = self._flux_normalization(_t_corr, target)
RenameWorkspace(_t_corr, OutputWorkspace=w.name())
return _t_corr
def fitted_in_dspacing(self,
fitted_in_tof: Union[str, Workspace2D],
workspace_with_instrument: Union[str, Workspace],
output_workspace: str,
dspacing_bin_width: float = 0.001,
grouping_workspace: Optional[str] = None) -> None:
r"""
Create one spectra of fitted peaks in d-spacing for each pixel or group of detectors
This algorithm will perform a unit converstion from TOF to d-spacing. The instrument geometry
for the conversion is proviged by the instrument embedded in `workspace_with_instrument`,
instead of the instrument embedded in `fitted_in_tof`.
@param fitted_in_tof : fitted spectra in TOF, one per pixel
@param workspace_with_instrument : workspace providing the instrument with the desired geometry
@param output_workspace : name of the workspace containing the spectra in d-spacing
@param dspacing_bin_width : bin width for the spectra of `output_workspace`
@param grouping_workspace: if provided, generate one spectra in d-spacing for each of the
groups specified in this grouping workspace.
"""
CloneWorkspace(InputWorkspace=fitted_in_tof,
OutputWorkspace=output_workspace)
CopyInstrumentParameters(InputWorkspace=workspace_with_instrument,
OutputWorkspace=output_workspace)
ConvertUnits(InputWorkspace=output_workspace,
OutputWorkspace=output_workspace,
Target='dSpacing',
Emode='Elastic')
# Rebin spectra to common bin boundaries. This is required if grouping is desired
peak_centers_reference = self.getProperty('PeakPositions').value
dspacing_extra = 1.0 # 1 Angstrom
dspacing_min = max(0, min(peak_centers_reference) - dspacing_extra)
dspacing_max = max(peak_centers_reference) + dspacing_extra
Rebin(InputWorkspace=output_workspace,
OutputWorkspace=output_workspace,
Params=[dspacing_min, dspacing_bin_width,
dspacing_max]) # bin width is 0.001 Angstroms
# Optional groping into banks
if grouping_workspace is not None:
GroupDetectors(InputWorkspace=output_workspace,
OutputWorkspace=output_workspace,
CopyGroupingFromWorkspace=grouping_workspace)
insert_bank_numbers(
output_workspace,
grouping_workspace) # label each spectrum with the bank number