Nicely done! I would suggest a few small things: - Putting this above the mc_sim_num GUI element in the analysis tab as it is executed first. - Removing all commas from the tooltip as they are not needed. - Changing the description to something like 'Exponential curve MC simulation number' or 'Exponential curve error analysis'. If there is not enough room, try setting the width_text class variable at the top to give you more space (see the gui.analyses.base module).
Cheers, Edward On 27 August 2014 23:45, <tlin...@nmr-relax.com> wrote: > Author: tlinnet > Date: Wed Aug 27 23:45:26 2014 > New Revision: 25361 > > URL: http://svn.gna.org/viewcvs/relax?rev=25361&view=rev > Log: > Added keyword "exp_mc_sim_num", to the auto analyses in the GUI. > > This sets the number of Monte Carlo simulations for R2eff error estimation in > exponential curve fitting. > > When setting to -1, the errors are estimated from the Covariance Matrix. > > These errors are highly likely to be wrong, but can be used in Rapid testing > of data and plotting. > > task #7822(https://gna.org/task/index.php?7822): Implement user function to > estimate R2eff and associated errors for exponential curve fitting. > > Modified: > trunk/auto_analyses/relax_disp.py > trunk/gui/analyses/auto_relax_disp.py > > Modified: trunk/auto_analyses/relax_disp.py > URL: > http://svn.gna.org/viewcvs/relax/trunk/auto_analyses/relax_disp.py?rev=25361&r1=25360&r2=25361&view=diff > ============================================================================== > --- trunk/auto_analyses/relax_disp.py (original) > +++ trunk/auto_analyses/relax_disp.py Wed Aug 27 23:45:26 2014 > @@ -66,7 +66,7 @@ > @type grid_inc: int or None > @keyword mc_sim_num: The number of Monte Carlo > simulations to be used for error analysis at the end of the analysis. > @type mc_sim_num: int > - @keyword exp_mc_sim_num: The number of Monte Carlo > simulations for the error analysis in the 'R2eff' model when exponential > curves are fitted. This defaults to the value of the mc_sim_num argument > when not given. For the 2-point fixed-time calculation for the 'R2eff' > model, this argument is ignored. > + @keyword exp_mc_sim_num: The number of Monte Carlo > simulations for the error analysis in the 'R2eff' model when exponential > curves are fitted. This defaults to the value of the mc_sim_num argument > when not given. When set to '-1', the R2eff errors are estimated from the > Covariance matrix. For the 2-point fixed-time calculation for the 'R2eff' > model, this argument is ignored. > @type exp_mc_sim_num: int or None > @keyword modsel: The model selection technique to > use in the analysis to determine which model is the best for each spin > cluster. This can currently be one of 'AIC', 'AICc', and 'BIC'. > @type modsel: str > > Modified: trunk/gui/analyses/auto_relax_disp.py > URL: > http://svn.gna.org/viewcvs/relax/trunk/gui/analyses/auto_relax_disp.py?rev=25361&r1=25360&r2=25361&view=diff > ============================================================================== > --- trunk/gui/analyses/auto_relax_disp.py (original) > +++ trunk/gui/analyses/auto_relax_disp.py Wed Aug 27 23:45:26 2014 > @@ -118,6 +118,7 @@ > ds.relax_gui.analyses[data_index].numeric_only = False > ds.relax_gui.analyses[data_index].grid_inc = None > ds.relax_gui.analyses[data_index].mc_sim_num = None > + ds.relax_gui.analyses[data_index].exp_mc_sim_num = None > ds.relax_gui.analyses[data_index].pre_run_dir = None > ds.relax_gui.analyses[data_index].mc_sim_all_models = False > ds.relax_gui.analyses[data_index].insignificance = 1.0 > @@ -298,6 +299,7 @@ > > # The number of Monte Carlo simulations to be used for error > analysis at the end of the analysis. > data.mc_sim_num = gui_to_int(self.mc_sim_num.GetValue()) > + data.exp_mc_sim_num = gui_to_int(self.exp_mc_sim_num.GetValue()) > data.mc_sim_all_models = self.mc_sim_all_models.GetValue() > > # The insignificance level. > @@ -370,6 +372,7 @@ > > # The MC simulation settings. > self.mc_sim_num = Spin_ctrl(box, self, text="Monte Carlo simulation > number:", default=500, min=1, max=100000, tooltip="This is the number of > Monte Carlo simulations performed for error propagation and analysis. For > best results, at least 500 is recommended.", width_text=self.width_text, > width_button=self.width_button, spacer=self.spacer_horizontal) > + self.exp_mc_sim_num = Spin_ctrl(box, self, text="Exponential Monte > Carlo simulation:", default=500, min=-1, max=100000, tooltip="This is the > number of Monte Carlo simulations performed for error propagation and > analysis, when estimating R2eff errors from exponential curve fitting. > Setting to '-1', estimates error from the Covariance matrix.", > width_text=self.width_text, width_button=self.width_button, > spacer=self.spacer_horizontal) > self.mc_sim_all_models = Boolean_ctrl(box, self, text="Per model > error analysis:", default=False, tooltip="A flag which if True will cause > Monte Carlo simulations to be performed for each individual model. Otherwise > Monte Carlo simulations will be reserved for the final model.", > width_text=self.width_text, width_button=self.width_button, > spacer=self.spacer_horizontal) > > # The speed up of grid search. > @@ -628,6 +631,12 @@ > self.data.mc_sim_num = gui_to_int(self.mc_sim_num.GetValue()) > elif hasattr(self.data, 'mc_sim_num'): > self.mc_sim_num.SetValue(int(self.data.mc_sim_num)) > + > + # The EXP MC sim number. > + if upload: > + self.data.exp_mc_sim_num = > gui_to_int(self.exp_mc_sim_num.GetValue()) > + elif hasattr(self.data, 'exp_mc_sim_num'): > + self.exp_mc_sim_num.SetValue(int(self.data.exp_mc_sim_num)) > > # The All model MC sim flag. > if upload: > @@ -713,7 +722,7 @@ > Relax_disp.opt_max_iterations = self.data.opt_max_iterations > > # Execute. > - Relax_disp(pipe_name=self.data.pipe_name, > pipe_bundle=self.data.pipe_bundle, results_dir=self.data.save_dir, > models=self.data.models, grid_inc=self.data.inc, > mc_sim_num=self.data.mc_sim_num, pre_run_dir=self.data.pre_run_dir, > mc_sim_all_models=self.data.mc_sim_all_models, > insignificance=self.data.insignificance, numeric_only=self.data.numeric_only, > r1_fit=self.data.r1_fit) > + Relax_disp(pipe_name=self.data.pipe_name, > pipe_bundle=self.data.pipe_bundle, results_dir=self.data.save_dir, > models=self.data.models, grid_inc=self.data.inc, > mc_sim_num=self.data.mc_sim_num, exp_mc_sim_num=self.data.exp_mc_sim_num, > pre_run_dir=self.data.pre_run_dir, > mc_sim_all_models=self.data.mc_sim_all_models, > insignificance=self.data.insignificance, numeric_only=self.data.numeric_only, > r1_fit=self.data.r1_fit) > > # Alias the relax data store data. > data = ds.relax_gui.analyses[self.data_index] > > > _______________________________________________ > relax (http://www.nmr-relax.com) > > This is the relax-commits mailing list > relax-comm...@gna.org > > 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://www.nmr-relax.com) This is the relax-devel mailing list relax-devel@gna.org 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
