Re: r25361 - in /trunk: auto_analyses/relax_disp.py gui/analyses/auto_relax_disp.py -- August 28, 2014 - 09:29

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,  <tlinnet@xxxxxxxxxxxxx> 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]
>
>
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