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DirectILLAutoProcess v1

../_images/DirectILLAutoProcess-v1_dlg.png

DirectILLAutoProcess dialog.

Summary

Performs automatic data reduction for the direct geometry TOF spectrometers at ILL.

See Also

DirectILLReduction

Properties

Name

Direction

Type

Default

Description

OutputWorkspace

Output

WorkspaceGroup

Mandatory

The output workspace group containing reduced data.

Runs

Input

list of str lists

Mandatory

Run(s) to be processed. Allowed values: [‘nxs’]

ProcessAs

Input

string

Sample

Choose the process type. Allowed values: [‘Cadmium’, ‘Empty’, ‘Vanadium’, ‘Sample’]

ReductionType

Input

string

Powder

Choose the appropriate reduction type for the data to process. Allowed values: [‘Powder’, ‘SingleCrystal’]

VanadiumWorkspace

Input

string

File(s) or workspaces containing vanadium data.

EmptyContainerWorkspace

Input

string

Empty container workspace.

EmptyContainerScaling

Input

number

1

Scaling factor for the empty container.

CadmiumWorkspace

Input

WorkspaceGroup

Cadmium absorber workspace.

FlatBkg

Input

string

Flat Bkg AUTO

Control flat background subtraction. Allowed values: [‘Flat Bkg AUTO’, ‘Flat Bkg ON’, ‘Flat Bkg OFF’]

FlatBkgAveragingWindow

Input

number

30

Running average window width (in bins) for flat background.

FlatBackgroundSource

Input

string

File(s) or workspaces containing the source to calculate flat background.

FlatBkgScaling

Input

number

1

Flat background multiplication factor.

OutputFlatBkgWorkspace

Output

Workspace

Output workspace for flat background.

AbsoluteUnitsNormalisation

Input

string

Absolute Units OFF

Enable or disable normalisation to absolute units. Allowed values: [‘Absolute Units OFF’, ‘Absolute Units ON’]

Normalisation

Input

string

Normalisation Monitor

Normalisation method. Allowed values: [‘Normalisation Monitor’, ‘Normalisation Time’, ‘Normalisation OFF’]

MonitorPeakWidthInSigmas

Input

number

7

Width of the monitor peak in multiples of ‘Sigma’ in monitor’s EPP table.

IncidentEnergyCalibration

Input

string

Energy Calibration AUTO

Control the incident energy calibration. Allowed values: [‘Energy Calibration AUTO’, ‘Energy Calibration ON’, ‘Energy Calibration OFF’]

IncidentEnergy

Input

number

0

Value for the calibrated incident energy (meV).

ElasticChannel

Input

string

Elastic Channel AUTO

How to acquire the nominal elastic channel. Allowed values: [‘Elastic Channel AUTO’, ‘Default Elastic Channel’, ‘Fit Elastic Channel’]

EPPCreationMethod

Input

string

EPP Method AUTO

Method to create the EPP table for detectors (monitor is awlays fitted). Allowed values: [‘EPP Method AUTO’, ‘Fit EPP’, ‘Calculate EPP’]

ElasticChannelIndex

Input

number

0

Bin index value for the centre of the elastic peak. Can be a float.

SampleAngleOffset

Input

number

0

Value for the offset parameter in omega scan (degrees).

MaskWorkspace

Input

string

File(s) or workspaces containing the mask.

MaskedTubes

Input

long list

List of tubes to be masked.

MaskThresholdMin

Input

number

0

Threshold level below which bins will be masked to remove empty / background pixels.

MaskThresholdMax

Input

number

0

Threshold level above which bins will be masked to remove noisy pixels.

MaskedAngles

Input

dbl list

Mask detectors in the given angular range.

MaskWithVanadium

Input

boolean

True

Whether to mask using vanadium diagnostics workspace.

EnergyRebinning

Input

string

Energy rebinning when mixing manual and automatic binning parameters.

EnergyRebinningParams

Input

dbl list

Manual energy rebinning parameters.

MomentumTransferBinning

Input

dbl list

Momentum transfer binning parameters.

AbsorptionCorrection

Input

string

None

Choice of approach to absorption correction. Allowed values: [‘None’, ‘Fast’, ‘Full’]

SelfAttenuationMethod

Input

string

MonteCarlo

Choice of calculation method for the attenuation calculation. Allowed values: [‘Numerical’, ‘MonteCarlo’]

SampleMaterial

Input

Dictionary

Sample material definitions.

SampleGeometry

Input

Dictionary

Dictionary for the sample geometry.

ContainerMaterial

Input

Dictionary

Container material definitions.

ContainerGeometry

Input

Dictionary

Dictionary for the container geometry.

DetectorGrouping

Input

string

Grouping pattern to reduce the granularity of the output.

GroupDetBy

Input

number

1

Step to use when grouping detectors to reduce the granularity of the output.

GroupDetHorizontallyBy

Input

number

1

Step to use when grouping detectors horizontally (between tubes) to increase the statistics for flat background calculation.

GroupDetVerticallyBy

Input

number

1

Step to use when grouping detectors vertically (inside the same tube) to increase the statistics for flat background calculation.

ApplyGroupingBy

Input

boolean

False

Whether to apply the pixel grouping horizontally or vertically to the data, and not only to increase the statistics of the flat background calculation.

GroupingAngleStep

Input

number

0

A scattering angle step to which to group detectors, in degrees.

GroupingBehaviour

Input

string

Sum

Defines which behaviour should be used when grouping pixels. Allowed values: [‘Sum’, ‘Average’]

SaveOutput

Input

boolean

True

Whether to save the output directly after processing.

ClearCache

Input

boolean

False

Whether to clear intermediate workspaces.

Description

This algorithms performs full treatment of ILL’s time-of-flight data recorded with the ILL instruments IN4, IN5, IN6, PANTHER, and SHARP. This high level algorithm steers the reduction for each sample type and performs the full set of corrections for a given sample run, or set thereof; measured at one initial energy and one or more temperatures (for powder) and one or more sample angles (for single crystal).

The sample measurement will be corrected for all the effects the user selects and the input is provided for, such as flat background, empty container subtraction, and vanadium normalisation. The output is transformated to \(S(q,\omega)\) space, and \(S(2\theta,\omega)\), and can be stored as .nxs and .nxspe files, if requested.

The algorithm is intended to be run multiple times, for each of the available processes (Cadmium, Empty, Vanadium, Sample) and each change of initial energy, and sample geometry and material. Multiple temperatures can be reduced together.

After each execution, a report is printed at the notice level. It contains the numor that was reduced, or the first and last in case of a list, which input workspaces (from Cadmium, Empty, Vanadium, MaskWorkspace) were used, if any, the incident energy, and the sample temperature(s).

ProcessAs

Different input properties can be specified depending on the value of ProcessAs, as summarized in the table:

ProcessAs

Input Workspace Properties

Other Input Properties

Cadmium

Empty

  • FlatBackgroundSource

  • FlatBackgroundScaling

  • FlatBkgAveragingWindow

  • GroupDetHorizontallyBy

  • GroupDetVerticallyBy

  • DetectorGrouping

  • GroupDetBy

  • IncidentEnergyCalibration

  • ElasticChannel

  • IncidentEnergy

  • ElasticChannel

  • EPPCreationMethod

  • ElasticChannelIndex

Vanadium

  • CadmiumWorkspace

  • EmptyContainerWorkspace

  • MaskWorkspace

  • all from Empty, and:

  • AbsorptionCorrection

  • SelfAttenuationMethod

  • SampleMaterial

  • SampleGeometry

  • ContainerMaterial

  • ContainerGeometry

  • EnergyExchangeBinning

  • MomentumTransferBinning

  • GroupingAngleStep

  • GroupingBehaviour

Sample

  • CadmiumWorkspace

  • EmptyContainerWorkspace

  • VanadiumWorkspace

  • MaskWorkspace

  • all from Vanadium, and

  • SampleAngleOffset

All the input workspace properties above are optional, unless bolded. For example, if processing as sample, if an empty container and cadmium absorber inputs are specified, subtraction of these workspaces will be performed, while if not, this step will be skipped.

On top of the input properties, there are also switches that control the workflow and which corrections are to be performed. For example, the sample is going to be normalised to absolute units with vanadium if AbsoluteUnitsNormalisation is set to “Absolute Units ON”. There is also a number of parameters that allow creating bespoke masking, these include:

  • MaskWorkspace - custom mask workspace

  • MaskedTubes - list of tubes to be masked

  • MaskThresholdMin, MaskThresholdMax - minimum and maximum threshold values of normalised counts to be masked

  • MaskedAngles - range of 2theta angles to be masked

  • MaskWithVanadium - whether to use Vanadium-derived diagnostics to mask data

ReductionType

There are two supported reduction types available: Powder and SingleCrystal. The choice impacts the reduction workflow of the Sample process, as can be seen in the diagrams below. The SingleCrystal reduction exits the reduction earlier and saves the output to be processed externally to Mantid, while Powder continues to the call to DirectILLReduction, and then saves its output.

Caching with ADS

This algorithm cleans-up the intermediate workspaces after execution if ClearCache property is checked (True by default). It is recommended to keep it checked due to large memory consumption coming from keeping rawdata.

Default naming schemes are imposed to ensure smooth communication of workspace contents. While user can specify the name for the output WorkspaceGroup, the names of contents will consist of the name of the group as a prefix, the numor of the rawdata (or first rawdata in case of merging), initial energy, and temperature (when ReductionType is Powder).

Saving output

When SaveOutput property is checked, the output workspaces are saved in the default save directory. Depending on the ReductionType, and contents of the workspace saved, the output is either a .nxs or a .nxspe file. For SingleCrystal reduction type, the output of the rebinning is saved as .nxspe files with the Psi parameter coming from a sum of the relevant sample log and user-defined SampleAngleOffset property. For Powder, \(S (2\theta, \omega)\) output is saved as .nxspe while the rest is saved as regular .nxs.

Workflows

Empty container

../_images/DirectILLAutoProcess-v1_empty_wkflw.svg

Vanadium

../_images/DirectILLAutoProcess-v1_vanadium_wkflw.svg

Sample, powder

../_images/DirectILLAutoProcess-v1_sample_powder_wkflw.svg

Sample, single crystal

../_images/DirectILLAutoProcess-v1_sample_sx_wkflw.svg

Note

To run these usage examples please first download the usage data, and add these to your path. In Mantid this is done using Manage User Directories.

Example - full treatment of a sample at 2 different temperatures in IN4

vanadium_runs = 'ILL/IN4/085801-085802'
sample_runs = 'ILL/IN4/087294+087295.nxs,ILL/IN4/087283-087290.nxs'
container_runs = 'ILL/IN4/087306-087309.nxs,ILL/IN4/087311-087314.nxs'

vanadium_ws = 'vanadium_auto'
container_ws = 'container'
sample_ws = 'sample'

# Sample self-shielding and container subtraction.
geometry = {
    'Shape': 'HollowCylinder',
    'Height': 4.0,
    'InnerRadius': 1.9,
    'OuterRadius': 2.0,
    'Center': [0.0, 0.0, 0.0]
}
material = {
    'ChemicalFormula': 'Cd S',
    'SampleNumberDensity': 0.01
}
Ei = 8.804337831263577

DirectILLAutoProcess(
    Runs=vanadium_runs,
    OutputWorkspace=vanadium_ws,
    ProcessAs='Vanadium',
    ReductionType='Powder',
    FlatBkg = 'Flat Bkg ON',
    ElasticChannel='Elastic Channel AUTO',
    EPPCreationMethod='Fit EPP'
)

DirectILLAutoProcess(
    Runs=container_runs,
    OutputWorkspace=container_ws,
    ProcessAs='Empty',
    ReductionType='Powder',
    IncidentEnergyCalibration="Energy Calibration ON",
    IncidentEnergy=Ei
)

# Need to interpolate container to 50K
T0 = 1.5
T1 = 100.0
DT = T1 - T0
Ts = 50.0 # Target T
RebinToWorkspace(
    WorkspaceToRebin='container_087311_Ei9meV_T100.0K',
    WorkspaceToMatch='container_087306_Ei9meV_T1.5K',
    OutputWorkspace='container_087311_Ei9meV_T100.0K'
)
container_Ei9meV_50K = (T1 - Ts) / DT * mtd['container_087306_Ei9meV_T1.5K'] + (Ts - T0) / DT * mtd['container_087311_Ei9meV_T100.0K']
mtd[container_ws].add('container_Ei9meV_50K')

DirectILLAutoProcess(
    Runs=sample_runs,
    OutputWorkspace=sample_ws,
    ProcessAs='Sample',
    ReductionType='Powder',
    VanadiumWorkspace=vanadium_ws,
    EmptyContainerWorkspace=container_ws,
    IncidentEnergyCalibration="Energy Calibration ON",
    IncidentEnergy=Ei,
    SampleMaterial=material,
    SampleGeometry=geometry,
    SaveOutput=False,
    ClearCache=True,
)

outputs = ['sample_SofQW_087294_Ei9meV_T1.5K', 'sample_SofQW_087283_Ei9meV_T50.0K']
for output in outputs:
    SofQW = mtd[output]
    qAxis = SofQW.readX(0)  # Vertical axis
    eAxis = SofQW.getAxis(1)  # Horizontal axis
    print('{}: Q range: {:.3}...{:.3}A; W range {:.3}...{:.3}meV'.format(
        output, qAxis[0], qAxis[-1], eAxis.getMin(), eAxis.getMax()))

Output:

sample_SofQW_087294_Ei9meV_T1.5K: Q range: 0.0...9.21A; W range -97.0...7.62meV
sample_SofQW_087283_Ei9meV_T50.0K: Q range: 0.0...9.19A; W range -96.6...7.62meV

Categories: AlgorithmIndex | ILL\Direct | Inelastic\Reduction | Workflow\Inelastic | ILL\Auto

Source

Python: DirectILLAutoProcess.py