Hi Michael, Actually, now that I think about it, in the future some of these settings will have to remain as global settings. For the next iteration we can set up the auto-analyses to accept a data pipe as input. All the set up user functions can then be called directly by the GUI to allow for maximal flexibility in reading structures, data, values, etc. This will allow the tree view of molecules, residues, and spins to be set up. The auto-analyses can then copy the data they require from that GUI-analysis specific data pipe. Only the minimisation and later user functions will not be called by the GUI (results.write(), state.save(), value.write(), etc. can be exceptions.) so can be passed in as variables. I think this type of design, where each GUI analysis frame has its own GUI specific data pipe which is filled up by the user interacting with the GUI and then passed to the auto-analyses would be the most powerful design.
This design will also significantly improve the prompt/scripting UI as well as then the user can do many non-standard things to the data pipe they create and manipulate before sending it into the auto-analysis. This would allow RNA people to use the 'full_analysis.py' script for their analyses. So I may implement this in the auto-analyses before it reaches the GUI! Regards, Edward On 22 April 2010 06:33, <[email protected]> wrote: > Author: michaelbieri > Date: Thu Apr 22 06:33:56 2010 > New Revision: 11116 > > URL: http://svn.gna.org/viewcvs/relax?rev=11116&view=rev > Log: > Global relaxGUI parameters are used for model-free analysis. > > Imported parameters: > - hetero nucleus > - proton > - increment size > - min algor > - number of Monte Carlo simulations > > Modified: > branches/bieri_gui/gui_bieri/analyses/auto_model_free.py > > Modified: branches/bieri_gui/gui_bieri/analyses/auto_model_free.py > URL: > http://svn.gna.org/viewcvs/relax/branches/bieri_gui/gui_bieri/analyses/auto_model_free.py?rev=11116&r1=11115&r2=11116&view=diff > ============================================================================== > --- branches/bieri_gui/gui_bieri/analyses/auto_model_free.py (original) > +++ branches/bieri_gui/gui_bieri/analyses/auto_model_free.py Thu Apr 22 > 06:33:56 2010 > @@ -520,8 +520,27 @@ > # The sequence data (file name, dir, mol_name_col, res_num_col, > res_name_col, spin_num_col, spin_name_col, sep). These are the arguments to > the sequence.read() user function, for more information please see the > documentation for that function. > data.seq_args = [ds.relax_gui.sequencefile, None, None, 1, None, > None, None, None] > > - # The heteronucleus atom name corresponding to that of the PDB file > (used if the spin name is not in the sequence data). > - data.het_name = ds.relax_gui.global_setting[2] > + # Import golbal settings. > + global_settings = ds.relax_gui.global_setting > + > + # Hetero nucleus name. > + data.hetnuc = global_settings[2] > + > + # Proton name. > + data.proton = global_settings[3] > + > + # Increment size. > + data.inc = int(global_settings[4]) > + > + # The optimisation technique. > + data.min_algor = global_settings[5] > + > + # The number of Monte Carlo simulations to be used for error > analysis at the end of the analysis. > + data.mc_num = int(global_settings[6]) > + > + # The bond length, CSA values. > + data.bond_length = 1.02 * 1e-10 > + data.csa = -172 * 1e-6 > > # The relaxation data (data type, frequency label, frequency, file > name, dir, mol_name_col, res_num_col, res_name_col, spin_num_col, > spin_name_col, data_col, error_col, sep). These are the arguments to the > relax_data.read() user function, please see the documentation for that > function for more information. > data.relax_data = [] > @@ -546,21 +565,6 @@ > > # A file containing a list of spins which can be dynamically excluded > at any point within the analysis (when set to None, this variable is not > used). > data.exclude = None > - > - # The bond length, CSA values, heteronucleus type, and proton type. > - data.bond_length = 1.02 * 1e-10 > - data.csa = -172 * 1e-6 > - data.hetnuc = '15N' > - data.proton = '1H' > - > - # The grid search size (the number of increments per dimension). > - data.grid_inc = 11 > - > - # The optimisation technique. > - data.min_algor = 'newton' > - > - # The number of Monte Carlo simulations to be used for error > analysis at the end of the analysis. > - data.mc_num = 500 > > # Automatic looping over all rounds until convergence (must be a > boolean value of True or False). > data.conv_loop = True > > > _______________________________________________ > relax (http://nmr-relax.com) > > This is the relax-commits mailing list > [email protected] > > To unsubscribe from this list, get a password > reminder, or change your subscription options, > visit the list information page at > https://mail.gna.org/listinfo/relax-commits > _______________________________________________ relax (http://nmr-relax.com) This is the relax-devel mailing list [email protected] To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-devel
