Follow-up Comment #31, task #6847 (project relax):
Patches for the calc_modelfree.py script:
changed_parameter_file_settings:
This patch fixed assignment of columns of parameter file.
Note, this is only for testing the OMP data
(https://gna.org/task/?6847#comment1). In future, this can be set in a
Settings Window (not included yet).
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convert_string_to_float:
An additional function is added, that converts a string (such as 'xxx * e-1')
into a float.
This function is used to read in bond length or csa values set in settings
window as float values.
(Docstrings will be added later)
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create_empty_unresolved_file:
If no residues are selected to get excluded from analysis (modelfree), en
empty file will be created.
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feedback_after_calc:
Successful relax calculation will be displaid in relaxGUI Log Window and not
as a pop-up.
replaced:
relax_run_ok() to print ''
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import_global_settings:
Values set in the Settings Window are now imported into model-free
calculation.
Settings are:
Bond length, CSA value, Proton (specify label of proton in PDB file),
minimisation algorithm, size of grid inc.
In addition, system output is redirected to Log Window
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import_wx_math:
Python modules wx and math are imported inti calc_modelfree.py.
The wx module is required to update the Log Window and the math to make
exponential calculations.
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model_selection_mode:
The mode of model selection (AIC or BIC) is set during the calculation of
model-free models.
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more_imput_start_modelfree:
Another variable is imported in start_model_free definition to update Log
Window.
Replace:
def start_model_free(self, model, automatic, global_setting, file_setting,
sequencefile):
to
def start_model_free(self, model, automatic, global_setting, file_setting,
sequencefile, logpanel):
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redirect_patch:
A class to redirect system output to log window is included into model-free
calculation.
New Class: RedirectText(object)
see http://svn.gna.org/viewcvs/relax?rev=10264&view=rev for NOE and
http://svn.gna.org/viewcvs/relax?rev=10263&view=rev for Rx calculation.
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remove_reluxrunok:
The module relax_run_ok is not required anymore, as feedback of successful
calculation is in Log Window.
See previous patch (feedback_after_calc_patch)
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set_import_patch:
Imported values from global settings window are set for the calculation.
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Cheers and have a nice weeken
(file #7750)
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Additional Item Attachment:
File name: calc_modelfree.py_patch.tar.gz Size:3 KB
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[task #6847] The Bieri graphical user interface.