ReflectometryReductionOne v1

../_images/ReflectometryReductionOne-v1_dlg.png

ReflectometryReductionOne dialog.

Summary

Reduces a single TOF/Lambda reflectometry run into a mod Q vs I/I0 workspace. Performs transmission corrections.

Properties

Name Direction Type Default Description
InputWorkspace Input MatrixWorkspace Mandatory Run to reduce.
AnalysisMode Input string PointDetectorAnalysis The type of analysis to perform. Point detector or multi detector. Allowed values: [‘PointDetectorAnalysis’, ‘MultiDetectorAnalysis’]
RegionOfInterest Input int list   Indices of the spectra a pair (lower, upper) that mark the ranges that correspond to the region of interest (reflected beam) in multi-detector mode.
RegionOfDirectBeam Input int list   Indices of the spectra a pair (lower, upper) that mark the ranges that correspond to the direct beam in multi-detector mode.
I0MonitorIndex Input number Mandatory I0 monitor workspace index
ProcessingInstructions Input string Mandatory Grouping pattern on workspace indexes to yield only the detectors of interest. See GroupDetectors for details.
WavelengthMin Input number Mandatory Wavelength minimum in angstroms
WavelengthMax Input number Mandatory Wavelength maximum in angstroms
WavelengthStep Input number 0.02 Wavelength rebinning step in angstroms. Defaults to 0.02. Used for rebinning intermediate workspaces converted into wavelength.
MonitorBackgroundWavelengthMin Input number Mandatory Wavelength minimum for monitor background in angstroms.
MonitorBackgroundWavelengthMax Input number Mandatory Wavelength maximum for monitor background in angstroms.
MonitorIntegrationWavelengthMin Input number Mandatory Wavelength minimum for integration in angstroms.
MonitorIntegrationWavelengthMax Input number Mandatory Wavelength maximum for integration in angstroms.
DetectorComponentName Input string   Name of the detector component i.e. point-detector. If these are not specified, the algorithm will attempt lookup using a standard naming convention.
SampleComponentName Input string   Name of the sample component i.e. some-surface-holder. If these are not specified, the algorithm will attempt lookup using a standard naming convention.
OutputWorkspace Output MatrixWorkspace Mandatory Output Workspace IvsQ.
OutputWorkspaceWavelength Output MatrixWorkspace   Output Workspace IvsLam. Intermediate workspace.
ThetaIn Input number Optional Final theta value in degrees. Optional, this value will be calculated internally and provided as ThetaOut if not provided.
ThetaOut Output number   Calculated final theta in degrees.
NormalizeByIntegratedMonitors Input boolean True Normalize by dividing by the integrated monitors.
CorrectDetectorPositions Input boolean True Correct detector positions using ThetaIn (if given)
FirstTransmissionRun Input MatrixWorkspace   First transmission run, or the low wavelength transmission run if SecondTransmissionRun is also provided.
SecondTransmissionRun Input MatrixWorkspace   Second, high wavelength transmission run. Optional. Causes the FirstTransmissionRun to be treated as the low wavelength transmission run.
Params Input dbl list   A comma separated list of first bin boundary, width, last bin boundary. These parameters are used for stitching together transmission runs. Values are in wavelength (angstroms). This input is only needed if a SecondTransmission run is provided.
StartOverlap Input number Optional Start wavelength for stitching transmission runs together
EndOverlap Input number Optional End wavelength (angstroms) for stitching transmission runs together
StrictSpectrumChecking Input boolean True Enforces spectrum number checking prior to normalization
CorrectionAlgorithm Input string None The type of correction to perform. Allowed values: [‘None’, ‘PolynomialCorrection’, ‘ExponentialCorrection’]
Polynomial Input dbl list   Coefficients to be passed to the PolynomialCorrection algorithm.
C0 Input number 0 C0 value to be passed to the ExponentialCorrection algorithm.
C1 Input number 0 C1 value to be passed to the ExponentialCorrection algorithm.
ScaleFactor Input number Optional Factor you wish to scale Q workspace by.
MomentumTransferMinimum Input number Optional Minimum Q value in IvsQ Workspace. Used for Rebinning the IvsQ Workspace
MomentumTransferStep Input number Optional Resolution value in IvsQ Workspace. Used for Rebinning the IvsQ Workspace. This value will be made minus to apply logarithmic rebinning. If you wish to have linear bin-widths then please provide a negative DQQ
MomentumTransferMaximum Input number Optional Maximum Q value in IvsQ Workspace. Used for Rebinning the IvsQ Workspace

Description

Reduces a single TOF reflectometry run into a mod Q vs I/I0 workspace. Performs transmission corrections. Handles both point detector and multidetector cases. The algorithm can correct detector locations based on an input theta value.

Historically the work performed by this algorithm was known as the Quick script.

If MonitorBackgroundWavelengthMin and MonitorBackgroundWavelengthMax are both set to 0, then background normalization will not be performed on the monitors.

Analysis Modes

The default analysis mode is PointDetectorAnalysis. For PointAnalysisMode the analysis can be roughly reduced to IvsLam = DetectorWS / sum(I0) / TransmissionWS / sum(I0). For MultiDetectorAnalysis the analysis can be roughly reduced to IvsLam = DetectorWS / RegionOfDirectBeamWS / sum(I0) / TransmissionWS / sum(I0). The normalization by tranmission run(s) is optional. If necessary, input workspaces are converted to Wavelength first via ConvertUnits v1.

IvsQ is calculated via ConvertUnits v1 into units of MomentumTransfer. Corrections may be applied prior to the transformation to ensure that the detectors are in the correct location according to the input Theta value. Corrections are only enabled when a Theta input value has been provided.

Transmission Runs

Transmission correction is a normalization step, which may be applied to both PointDetectorAnalysis and MultiDetectorAnalysis reduction.

Transmission runs are expected to be in TOF. The spectra numbers in the Transmission run workspaces must be the same as those in the Input Run workspace. If two Transmission runs are provided then the Stitching parameters associated with the transmission runs will also be required. If a single Transmission run is provided, then no stitching parameters will be needed.

Polynomial Correction

If no Transmission runs are provided, then polynomial correction can be performed instead. Polynomial correction is enabled by setting the CorrectionAlgorithm property. If set to PolynomialCorrection it runs the PolynomialCorrection v1 algorithm, with this algorithms Polynomial property used as its Coefficients property.

If the CorrectionAlgorithm property is set to ExponentialCorrection, then the ExponentialCorrection v1 algorithm is used, with C0 and C1 taken from the C0 and C1 properties.

Detector Position Correction

Detector Position Correction is used for when the position of the detector is not aligned with the reflected beamline. The correction algorithm used is SpecularReflectionPositionCorrect v1 which is a purely vertical position correction.

Post-Processing Options

ReflectometryReductionOne contains 2 post-processing options that will be applied to the IvsQ workspace. These two options are Scale and Rebin.

Rebinning

To Rebin your IvsQ workspace you will have to provide values for the following properties: MomentumTransferMinimum, MomentumTransferStep and MomentumTransferMaximum. These values will be appended to each other to form your Rebin v1 Params. These values correspond to your MinimumExtent, BinWidth and MaximumExtent respectively.

If you provide a positive MomentumTransferStep value then the algorithm will automatically negate this value which will allow for Logarithmic Rebinning. Alternatively, a negative MomentumTransferStep will result in Linear Rebinning. More details about the Rebinning process can be found in the documentation for Rebin v1.

If no values are provided for MomentumTransferMinimum and MomentumTransferMaximum then the algorithm will attempt to calculate these values by using the equations below:

Q_{min} = 2 \, k \, sin \, \theta = \frac{4 \pi sin \theta}{\lambda_{max}}

Q_{max} = 2 \, k \, sin \, \theta = \frac{4 \pi sin \theta}{\lambda_{min}}

Where \lambda_{min} is the minimum extent of the IvsLambda Workspace and \lambda_{max} is the maximum extent of the IvsLambda Workspace.

If you have not provided a value for MomentumTransferStep then the algorithm will use CalculateResolution v1 to calculate this value for you.

Scaling

To apply a scaling to the IvsQ workspace that has been produced by the reduction, you will need to provide a value for the ScaleFactor property in the algorithm. The default for this value is 1.0 and thus no scaling is applied to the workspace. The scaling of the IvsQ workspace is performed in-place by the Scale v1 algorithm and your IvsQ workspace will be set to the product of this algorithm.

Source Rotation

In the workflow diagram above, after we produce the IvsLambda workspace, it may be necessary to rotate the position of the source to match the value of ThetaOut (\theta_f).

Below we see the typical experimental setup for a Reflectometry instrument. The source direction (Beam vector) is along the horizon. This setup is defined in the Instrument Defintion File and this instrument setup will be attached to any workspaces associated with that instrument. When we pass the IvsLambda workspace to ConvertUnits v1 to produce an IvsQ workspace, ConvertUnits v1 will assume that 2\theta is the angle between the Beam vector and the sample-to-detector vector. When we have the typical setup seen below, 2\theta will be exactly half the value we wish it to be.

../_images/CurrentExperimentSetupForReflectometry.png

We rotate the position of the Source (and therefore the Beam vector) in the Instrument Defintion associated with the IvsLambda workspace until the condition \theta_i = \theta_f is satisfied. This will achieve the desired result for 2\theta (see below for rotated source diagram). After ConvertUnits v1 has produced our IvsQ workspace, we will rotate the position of the source back to its original position so that the experimental setup remains unchanged for other algorithms that may need to manipulate/use it.

../_images/RotatedExperimentSetupForReflectometry.png

Usage

Example - Reduce a Run

run = Load(Filename='INTER00013460.nxs')
# Basic reduction with no transmission run
IvsQ, IvsLam, thetaOut = ReflectometryReductionOne(InputWorkspace=run, ThetaIn=0.7, I0MonitorIndex=2, ProcessingInstructions='3:4',
WavelengthMin=1.0, WavelengthMax=17.0, WavelengthStep=0.05,
MonitorBackgroundWavelengthMin=15.0, MonitorBackgroundWavelengthMax=17.0,
MonitorIntegrationWavelengthMin=4.0, MonitorIntegrationWavelengthMax=10.0 )

print "The first four IvsLam Y values are: [ %.4e, %.4e, %.4e, %.4e ]" % (IvsLam.readY(0)[0], IvsLam.readY(0)[1], IvsLam.readY(0)[2], IvsLam.readY(0)[3])
print "The first four IvsQ Y values are: [ %.4e, %.4e, %.4e, %.4e ]" % (IvsQ.readY(0)[0], IvsQ.readY(0)[1], IvsQ.readY(0)[2], IvsQ.readY(0)[3])
print "Theta out is the same as theta in:",thetaOut

Output:

The first four IvsLam Y values are: [ 0.0000e+00, 0.0000e+00, 4.9588e-07, 1.2769e-06 ]
The first four IvsQ Y values are: [ 6.2230e-04, 7.7924e-04, 9.1581e-04, 1.0967e-03 ]
Theta out is the same as theta in: 0.7

Categories: Algorithms | Reflectometry