SaveGSASInstrumentFile v1¶
Summary¶
Generate a GSAS instrument file from either a table workspace containing profile parameters or a Fullprof’s instrument resolution file (.irf file).
See Also¶
Properties¶
Name |
Direction |
Type |
Default |
Description |
---|---|---|---|---|
InputWorkspace |
Input |
Name of the table workspace containing the parameters. |
||
InputFileName |
Input |
string |
Name of the input Fullprof resolution file (.irf). Allowed extensions: [‘.irf’] |
|
OutputFileName |
Input |
string |
Mandatory |
Name of the output GSAS instrument file. Allowed extensions: [‘.iparam’, ‘.prm’] |
BankIDs |
Input |
St6vectorIjSaIjEE |
Bank IDs of the banks to be written to GSAS instrument file. |
|
Instrument |
Input |
string |
powgen |
Name of the instrument that parameters are belonged to. So far, only PG3 and NOM are supported. Allowed values: [‘powgen’, ‘nomad’] |
ChopperFrequency |
Input |
string |
60 |
Frequency of the chopper. Allowed values: [‘10’, ‘30’, ‘60’] |
IDLine |
Input |
string |
ID line to be written in GSAS instrument file |
|
Sample |
Input |
string |
Sample information written to header (title) |
|
L1 |
Input |
number |
Optional |
L1 (primary flight path) of the instrument. |
L2 |
Input |
number |
Optional |
L2 (secondary flight path) of the instrument. It must be given if 2Theta is not given. |
TwoTheta |
Input |
number |
Optional |
Angle of the detector bank. It must be given if L2 is not given. |
Description¶
Convert Fullprof’s instrument resolution file (.irf) to GSAS’s instrument file (.iparm/.prm).
Supported peak profiles¶
Time-of-flight back-to-back exponential convoluted with pseudo-voigt (in future)
Fullprof: Profile 9;
GSAS: Type 3 TOF profile.
Thermal neutron time-of-flight back-to-back exponential convoluted with pseudo-voigt (implemented)
Fullprof: Profile 10;
GSAS: tabulated peak profile.
Supported input Fullprof file¶
There can be several types of Fullprof files as the input file
resolution file .irf (implemented)
configuration file .pcr (in future)
Set up ¶
There are several places in this algorithm that can set the value of
Algorithms’ input property
TwoTheta
;Either input TableWorkspace or input Fullprof resolution (.irf) file;
Hard coded default “TwoTheta” of a certain instrument.
Set up ¶
There are 2 places in this algorithm that can set the value of
Algorithms’ input property
L1
;Hard coded default “TwoTheta” of a certain instrument.
Calculation of ¶
If “TwoTheta” (
) is given, L2 will be calculated from given 2Theta and L1 by . Notice that given in input .irf file may have subtle difference to “2Theta”, which is input by user in order to calculate L2.If “2Theta” (
) is not given, L2 will be read from user input.
Usage¶
Example - save GSAS instrument file from a Fullprof .irf file:
# Run the algorithm to save for GSAS instrument file
SaveGSASInstrumentFile(InputFileName = "PG3_Bank1.irf", OutputFileName = "/tmp/PG3_Bank1.iparam",
BankIDs = 1, Instrument = "powgen", ChopperFrequency = "60",
IDLine = "60Hz 2011 Bank 1", Sample = "LaB6", L1 = 60.0, TwoTheta = 90.0)
# Load GSAS parameter files
gfile = open("/tmp/PG3_Bank1.iparam", "r")
lines = gfile.readlines()
gfile.close()
# Print out some result
print("Number of lines in GSAS instrument file: {}".format(len(lines)))
print("Line 0: {}".format(lines[0].strip()))
print("Line 1: {}".format(lines[1].strip()))
print("Line 2: {}".format(lines[2].strip()))
print("Line 3: {}".format(lines[3].strip()))
print("Line 305: {}".format(lines[305].strip()))
Output:
Number of lines in GSAS instrument file: 306
Line 0: 12345678901234567890123456789012345678901234567890123456789012345678
Line 1: ID 60Hz 2011 Bank 1
Line 2: INS BANK 1
Line 3: INS FPATH1 60.000000
Line 305: INS 1PAB590 0.00213 0.46016 1.99061 -3.12296
Categories: AlgorithmIndex | Diffraction\DataHandling
Source¶
C++ header: SaveGSASInstrumentFile.h
C++ source: SaveGSASInstrumentFile.cpp