Hi,
I'll try to make these changes tomorrow (along with closing the recent
bug reports). I have a few quick questions below.
2009/12/10 Michael Bieri <michael.bieri@xxxxxx>:
Hi Edward
Here the details for relaxGUI-structure:
split:
relax_gui.py
--> res/calc_modelfree.py (script to calculate model-free)
--> res/calc_noe.py (script to calculate noe)
--> res/calc_rx.py (script to calculate Rx)
--> res/filedialog.py (script for file operations: open file,
open multiple files, save files, choose dorectory)
--> res/message.py (script to display messages)
--> res/project.py (script to open and save the project)
--> res/results_analysis.py (script to perform post-analysis: craete
grace plots, pymol macros...)
--> res/select_model_calc.py (script for panel to choose model-free
calculation: full automatic or separate models)
--> res/settings.py (script for relax, parameter file and pdb
file (not done yet) settings)
I'll try to make this as one commit. But for this, can you tell me
why you made this split?
deleted:
res/easygui.py
This will be another commit. But I need a commit message again
answering the question of why?
I would like to also add the consistency test in someting like
res/consistency.py, which will can be started in the Extra menu.
Ok. Can this be copied from another file as a template? If
completely new, it can be attached to the task and fully described
(name, directory, purpose, etc.).
I will upload the current structure to the task as soon as possible.
Is this not in the file you recently attached?
Chenges:
In Rx calculations-tab, multiple files can be loaded by the function
multi_openfile. Therefore, the changes in relax_gui.py in add_t*_*()
definitions were made form '==' to '>='.
Can this be made into one patch? It would be better to wait for the
file layout changes I will try to make tomorrow.
Model-free calculation can be done fully automatic with the automatic
function (line 2830 ++ in relax_gui.py)
Is this a new function? I can't find it in the patch, that patch file
was too big. A single patch with this single change will help.
After the final run, s2, rex and te values are summarized in an
'excel'-like dialog. Therefore, new variables were incorporated in the
relax_gui.py script and will be set by results_analysis.py.
This should also be one commit. Actually, it might be better as a
number of patches if this is currently in development.
Noe and Rx calculations are working, but the model-free analysis is not.
I am not completely sure whether it is due to the modification in minfx.
I am also not sure how to exactly apply grid_search() and minimise().
These seem to be the problem i have at the moment.
Once the file layout and changes have been committed to the
repository, I will be able to use the newest code to debug and fix
these things.
Task to use up to 5 different frequencies:
that's a good idea and should not be too dificult to code. I already
made the gui and just have to change some line in calc_modelfree.py. But
I would like to first get the GUI running with 3 frequencies, so we are
able to publish this version and release the 5 frequencies version as
relaxGUI 1.1. What do you think about this?
I have some GUI rearrangement ideas as to how to make the GUI
independent of field strength number. This can be discussed a bit
later, once the code is in a better shape.
Sample data:
I will upload the OMP data set for testing the gui, so we all use the
same files.
Thank you very much for your help and if you have more ideas what to
include into relaxGUI, just let me know.
I have plenty of ideas, but these will come out with time (and reviews
of the commits). For example relax is expanding to encompass many
different types of analyses - J(w) mapping, consistency testing,
relaxation curve fitting, NOE calculations, N-state model analyses, my
new frame order theories, relaxation dispersion, etc. What the GUI is
currently performing is a 'blackbox' model-free analysis. Maybe there
could be an initial way of selecting the analysis type, maybe in the
main window a series of buttons filling the whole screen where the
analysis type can be selected? One would be 'blackbox model-free',
'standard model-free', or 'simple model-free', and another could be
'customisable model-free' (or something along those lines). I also
have many ideas for expansion to enable the full power of relax to be
accessible from the GUI. Then there are crazy ideas such as using an
OpenGL canvas to draw things - diffusion tensors, alignment tensors,
chemical structures, etc., and even for drawing objects representing
the data pipes and user functions, a little like OpenDX does but in
3D. I'll save most of these for later though, first the code needs a
good clean up and be made functional again.
Cheers,
Edward
Re: [task #6847] The Bieri graphical user interface.