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SaveReflectometryAscii v1¶

../_images/ImageNotFound.png — Enable screenshots using DOCS_SCREENSHOTS in CMake¶

Properties ¶

Name	Direction	Type	Default	Description
InputWorkspace	Input	MatrixWorkspace	Mandatory	The name of the workspace containing the data you want to save.
Filename	Input	string	Mandatory	The output filename
FileExtension	Input	string	.mft	Choose the file extension according to the file format. Allowed values: [‘.mft’, ‘.txt’, ‘.dat’, ‘.lam’, ‘custom’]
LogList	Input	str list		List of logs to write to file.
WriteHeader	Input	boolean	False	Whether to write header lines.
WriteResolution	Input	boolean	True	Whether to compute resolution values and write them as fourth data column.
Separator	Input	string	tab	The separator used for splitting data columns. Allowed values: [‘comma’, ‘space’, ‘tab’]
Theta	Input	number	0	The angle (in deg) used to calculate wavelength from momentum exchange.

This algorithm saves the first spectrum of a workspace in ASCII format in order to be processed by software, e.g. Motofit. It is possible to provide a group of workspaces as input. In this case, each filename contains the corresponding workspace name. The choice of the file extension (.mft, .txt, .dat) defines the file format and appends the Filename with the corresponding extension except for the custom field, which represents a custom format where the Filename can be chosen freely. In case of histogrammed input data, the resulting file will contain the bin centre for the x-values representing the quantity q. It is especially useful for saving reflectometry reduction data. A file can be loaded back into Mantid by LoadAscii v2, which will not have an instrument defined and Sample Logs are missing. This algorithm writes data in scientific exponential notation (E-notation) of double-precision. Please note that SampleLog entries are not case sensitive, editing fields Title and title both edit the field title.

Computation of resolution values ¶

For the Custom File Format (Empty Field) and the TXT File Format file format, the option WriteResolution enables the computation of the resolution values from existing x-values (points):

\(x_i \cdot \frac{x_1 - x_0}{x_1}\),

where the bin centre \(x_i\) will be multiplied by the qutient of first and second bin centre \(x_{0}\) and \(x_{1}\), respectively.

MFT File Format ¶

The file contains minimum 21 header lines each separating its name and value by a colon, followed by an empty line and a line describing the quantities of each column which are q, refl, refl_error and eventually q_res (FWHM), if present, and the data. The header lines contain the following information: Instrument, User-local contact, Title, Subtitle, Start date + time, End date + time, Theta 1 + dir + ref numbers, Theta 2 + dir + ref numbers, Theta 3 + dir + ref numbers, (foreseen potentially added angle(s),) followed by 9 user defined parameter lines, followed by potentially added user defined parameter lines, Number of file format, Number of data points. The version of the file format is set randomly to the high value 40 in order to exceed all ILL Cosmos versions. For the ILL instruments D17 and FIGARO, obligatory header lines will be automatically filled by using the workspaces Sample Logs information which can be modified as shown in the Usage. The algorithm seeks to add the values for the following SampleLog entries: instrument.name, user.namelocalcontact, title, start_time and end_time which correspond to the header lines of names Instrument, User-local contact, Title, Start date + time, End date + time, respectively. The options WriteHeader, WriteResolution and Separator do not have any effect and are not visible in the user interface.

TXT File Format ¶

This file format (ANSTO Ascii format) writes four columns of data without any additional information. If the resolution values are not present will be optionally computed, see Computation of resolution values. The options LogList, WriteHeader, WriteResolution and Separator do not have any effect and are not visible in the user interface.

DAT File Format ¶

Stores first the number of lines followed by three columns of data. The option LogList, WriteResolution and Separator do not have any effect and are not visible in the user interface.

Custom File Format (Empty Field)¶

Enables a selection to write header lines via the option WriteHeader and the separator via the option Separator as well as the number of columns to write, i.e. three or four via the option WriteResolution. The header follows the specification of the MFT File format, if enabled. Please consider to directly provide the desired file extension via the input Filename. All options are taken into account and are visible in the user interface.

Usage ¶

Example - Save a workspace in reflectometry ASCII format

# import the os path libraries for directory functions
import os

# create histogram workspace
x = range(0, 4)
y = range(0, 3)
e = [1]*3
dx = [9.5]*3

ws = CreateWorkspace(DataX=x, DataY=y, DataE=e, Dx=dx)

# 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
# Add a Title entry:
AddSampleLog(Workspace=ws, LogName='title', LogText='MyTest', LogType='String')
# Add an entry called d as a Parameter (then, only eight not defined parameter lines remain):
AddSampleLog(Workspace=ws, LogName='d', LogText='0.3', LogType='Number', LogUnit='mm', NumberType='Double')

# Save with mft extension and using the option LogList: title will be added to a required header line and d will be additionally added
# to the first parameter field.
SaveReflectometryAscii(InputWorkspace=ws, Filename=file, LogList=['title', 'd'])

if os.path.exists(file + ".mft"):
  with open((file + ".mft"), 'r') as myFile:
    print(myFile.read())

MFT
Instrument : Not defined
User-local contact : Not defined
Title : MyTest
Subtitle : Not defined
Start date + time : Not defined
End date + time : Not defined
Theta 1 + dir + ref numbers : Not defined
Theta 2 + dir + ref numbers : Not defined
Theta 3 + dir + ref numbers : Not defined
d : 0.29999999999999999 mm
Parameter  : Not defined
Parameter  : Not defined
Parameter  : Not defined
Parameter  : Not defined
Parameter  : Not defined
Parameter  : Not defined
Parameter  : Not defined
Parameter  : Not defined
Number of file format : 40
Number of data points : 3

                           q                        refl                    refl_err                q_res (FWHM)
       5.000000000000000e-01       0.000000000000000e+00       1.000000000000000e+00       9.500000000000000e+00
       1.500000000000000e+00       1.000000000000000e+00       1.000000000000000e+00       9.500000000000000e+00
       2.500000000000000e+00       2.000000000000000e+00       1.000000000000000e+00       9.500000000000000e+00

Categories: AlgorithmIndex | DataHandling\Text | ILL\Reflectometry | Reflectometry