Support batch Pawley refinements in Engineering UI GSAS tab

[RichardWaiteSTFC]

Is your feature request related to a problem? Please describe.
Typically want to do a Pawley refinement for each run in sequence that differ by some log value (e.g. as a function of temperature).

Describe the solution you'd like
Allow the use tot specify ROI and run range and find relevant .gss files and execute Pawley refinement on each (not sequentially, can be done independently).

[RichardWaiteSTFC]

This box allows the user to select multiple runs

In some parts of the code it even accepts that this might be a list of files e.g.

mantid/qt/python/mantidqtinterfaces/mantidqtinterfaces/Engineering/gui/engineering_diffraction/tabs/gsas2/model.py

Lines 571 to 577 in cabd02b

	def understand_data_structure(self) -> None:
	self.x_limits.data_x_min = []
	self.x_limits.data_x_max = []
	number_of_regions = 0
	for input_file in self.file_paths.data_files:
	loop_focused_workspace = LoadGSS(Filename=input_file, OutputWorkspace="GSASII_input_data", EnableLogging=False)
	for workspace_index in range(loop_focused_workspace.getNumberHistograms()):

But when you select multiple files you get this error

GSAS-II call failed with error: Traceback (most recent call last):
  File "C:\Users\xhg73778\AppData\Local\gsas2full\GSAS-II\GSASII\GSASIIscriptable.py", line 522, in load_pwd_from_reader
    Iparm1, Iparm2 = instprm
    ^^^^^^^^^^^^^^
ValueError: too many values to unpack (expected 2)

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
  File "C:\mantid-conda\mantid\qt\python\mantidqtinterfaces\mantidqtinterfaces\Engineering\gui\engineering_diffraction\tabs\gsas2\call_G2sc.py", line 273, in <module>
    main()
  File "C:\mantid-conda\mantid\qt\python\mantidqtinterfaces\mantidqtinterfaces\Engineering\gui\engineering_diffraction\tabs\gsas2\call_G2sc.py", line 244, in main
    add_histograms(data_files, gsas_project, instrument_files, number_of_regions)
  File "C:\mantid-conda\mantid\qt\python\mantidqtinterfaces\mantidqtinterfaces\Engineering\gui\engineering_diffraction\tabs\gsas2\call_G2sc.py", line 50, in add_histograms
    project.add_powder_histogram(
  File "C:\Users\xhg73778\AppData\Local\gsas2full\GSAS-II\GSASII\GSASIIscriptable.py", line 980, in add_powder_histogram
    histname, new_names, pwdrdata = load_pwd_from_reader(r, iparams,
                                    ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\Users\xhg73778\AppData\Local\gsas2full\GSAS-II\GSASII\GSASIIscriptable.py", line 524, in load_pwd_from_reader
    Iparm1, Iparm2 = load_iprms(instprm, reader, bank=bank)
    ^^^^^^^^^^^^^^
ValueError: not enough values to unpack (expected 2, got 0)

What we want to do is apply the same phase and input file (.prm) to each file in the list (essentially call GSAS2 in a loop) .
Each input .gss file must contain the same number of histograms as in the .prm

I think in this function it tries to add each spectrum in each data file to the same project file - which is not the behaviour we want

mantid/qt/python/mantidqtinterfaces/mantidqtinterfaces/Engineering/gui/engineering_diffraction/tabs/gsas2/call_G2sc.py

Lines 28 to 39 in cabd02b

	def add_histograms(data_filenames, project, instruments, number_regions):
	if number_regions > len(data_filenames): # many regions in one data and one instrument file
	if len(data_filenames) != 1:
	raise ValueError("There must be one region/bank per focused data file or many regions/banks in one focused data file")
	for loop_region_index in range(1, number_regions + 1):
	project.add_powder_histogram(
	datafile=os.path.join(data_filenames[0]),
	iparams=os.path.join(instruments[0]),
	phases=project.phases(),
	databank=loop_region_index, # indexing starts at 1
	instbank=loop_region_index, # indexing starts at 1
	)

this was probably done to allow the user to specify a .prm with both banks and then pass .gss files with each bank separately - but this is dangerous as you need to specify the files in the same order as the .prm and is not necessary as we do output a .gss file with both banks in now.

The output will be a gsas project file per input data file and then each run would have a row in the output tables produced by the UI

which will need also the .gss filename as a column as well.

[github-actions]

Closed by #39963.