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SaveISISReflectometryORSO v1

Summary

Saves ISIS processed reflectometry workspaces into the ASCII implementation of the ORSO data standard.

Properties

Name	Direction	Type	Default	Description
WorkspaceList	Input	str list	Mandatory	A list of workspace names containing the reduced reflectivity data to be saved.
WriteResolution	Input	boolean	True	Whether to compute resolution values and write them as the fourth data column.
IncludeAdditionalColumns	Input	boolean	False	Whether to include the four additional columns lambda, dlambda, theta and dtheta for unstitched datasets. If set to True then a resolution column will be included for all datasets, regardless of the value of the WriteResolution parameter.
Filename	Input	string	Mandatory	File path to save the .ort file to. Allowed extensions: [‘.ort’]

Description

This algorithm saves the data and relevant metadata from a reduced ISIS Reflectometry workspace into the ASCII implementation of the ORSO data standard [1]. The orsopy library [2] is used to format and write out the .ort file. Currently this algorithm is unable to collect all of the mandatory information required by the ORSO standard so it produces a file that is not fully ORSO compliant. A comment is included at the top of the file to reflect this. This algorithm is only suitable for use with Reflectometry data collected at the ISIS Neutron and Muon facility.

The WorkspaceList passed to the algorithm should be a list of one or more reduced Reflectometry workspaces, or workspace groups, in units of momentum transfer (Q). For each individual workspace, the algorithm attempts to find metadata for the file header and the resolution (dQ/Q) from the instrument, workspace history and sample logs associated with the workspace. As a result, this algorithm may produce a file that is missing information if it is passed a workspace that wasn’t reduced via the ISIS Reflectometry Interface. See below for further information about where the metadata and resolution are searched for in the workspace.

If more than one workspace name is passed in then the algorithm will save all the data and metadata to a single .ort file as a series of datasets. The final file will contain the usual header followed by the first set of data columns. Subsequent datasets will have a smaller header, containing only metadata that differs from the main one, plus the dataset name and data columns. Dataset names must be unique, so an error will be thrown if duplicate dataset names are generated from the workspaces in the list. See more information below about how these are generated.

When passed a workspace group, the algorithm will save each workspace in the group as an individual dataset within the same file, as described above.

Dataset names

A dataset name is generated automatically for each individual workspace in the input list or workspace group. This is done as follows:

• If there is a call to Stitch1DMany v1 in the workspace history then the dataset is given the name “Stitched”.

• If it is not a stitched dataset then, if available in the workspace reduction history, the value of theta that was used for conversion to Q is given as the dataset name.

• If a dataset name cannot be generated from either of the above, then the workspace name is used as the dataset name.

For a workspace that is a member of a workspace group, if the generated dataset name is either “Stitched” or the theta value, then the individual workspace name is also included in the dataset name. This is done to ensure a unique name.

Depending on the combination of workspaces and workspace groups passed in, it is possible that duplicate dataset names will be generated. If this happens then the algorithm will give an error and fail to save out a file.

Data values

The saved .ort file contains at least three columns of data: the normal wavevector transfer (Qz), the reflectivity (R) and the error of the reflectivity. The data is converted to point data using algorithm ConvertToPointData v1 before being saved to file.

If parameter WriteResolution is set to True then the algorithm will also attempt to include a fourth column that calculates the resolution of the normal wavevector transfer as: \(resolution * Qz\). The resolution (dQ/Q) is looked up from the workspace history as follows:

• Find the last occurrence of Stitch1DMany v1 in the workspace history. If this can be found, then the absolute value of the stitch Params parameter is used for the resolution.

• Otherwise, find the last occurrence of ReflectometryReductionOneAuto v3. This algorithm makes a call to Rebin v1 and the absolute value of the middle rebin Params parameter is used as the resolution.

If a resolution value cannot be found from the workspace history then the file is saved without this column included.

If parameter IncludeAdditionalColumns is set to True then the value of parameter WriteResolution is ignored and the algorithm will output the four columns described above for stitched datasets. For non-stitched datasets there will be the four columns described above plus an additional four columns as follows:

• lambda - the wavelength values. If the original conversion to Q was performed using RefRoi v1 then the Qz column values are converted back to wavelength using: \(\lambda=\frac{4\pi}{Q}sin(\theta)\). If the original conversion was performed using ConvertUnits v1 then this algorithm is used to convert back to wavelength.

• error of lambda - currently assumed to be 0.

• incident theta - the value of theta used for the final conversion to Q.

• error of incident theta - calculated as \(resolution * \theta\).

If it is not possible to calculate the values for the additional columns then they are still included in the file but are populated with nan values.

Header Metadata

Some of the metadata for the ORSO file header is retrieved directly from the input workspace, as detailed below. For values retrieved from the workspace history, if any information cannot be extracted from the history then the file is saved without this metadata included.

Header value	Workspace location
instrument	The name of the instrument associated with the workspace.
start_date	The value of the run_start sample log.
proposalID	The value of either the rb_proposal or experiment_identifier sample log.
sample name	The workspace title (same as the value of the run_title sample log).
reduction timestamp	The execution time of the last occurrence of ReflectometryReductionOneAuto v3 in the workspace history.
reduction call	The sequence of algorithm calls from the workspace history that is generated by GeneratePythonScript v1. This is excluded for workspaces that are members of a workspace group.
measurement data_files	The individual file names for all of the run numbers passed to the InputRunList parameter from all calls to ReflectometryISISLoadAndProcess v1 in the workspace history.
measurement additional_files	The individual file names for all of the run numbers passed to parameters FirstTransmissionRunList and SecondTransmissionRunList from all calls to ReflectometryISISLoadAndProcess v1 in the workspace history. Also the flood correction workspace or file name and the calibration file name from ReflectometryISISLoadAndProcess v1 in the workspace history.

Usage

Example - Save a workspace in ISIS reflectometry ORSO ASCII format

# import the os path libraries for directory functions
import os

ws = CreateSampleWorkspace(XUnit="MomentumTransfer", NumBanks=1, BankPixelWidth=1)

# Create an absolute path by joining the proposed filename to a directory
# os.path.expanduser("~") used in this case returns the home directory of the current user
file = os.path.join(os.path.expanduser("~"), "ws")

# Add Sample Log entries
AddSampleLog(Workspace=ws, LogName='rb_proposal', LogText='1234', LogType='Number')

# Save the ORSO file
SaveISISReflectometryORSO(WorkspaceList=ws, Filename=file, WriteResolution=False)

# Open the file and read the first line
if os.path.exists(file + ".ort"):
  with open((file + ".ort"), 'r') as myFile:
    print(myFile.readline())

# # ORSO reflectivity data file | ... standard | YAML encoding | https://www.reflectometry.org/

References

[1]

ORSO file format specification: https://www.reflectometry.org/file_format/specification

[2]

orsopy Python library: https://orsopy.readthedocs.io/en/latest/

Categories: AlgorithmIndex | Reflectometry\ISIS

Source

Python: SaveISISReflectometryORSO.py