Re: r13103 - /branches/inversion-recovery/specific_fns/relax_fit.py -- June 17, 2011 - 16:14

Hi Seb,

The changes are looking good.  I would suggest coming up with a simple
system test for the inversion recovery with some fake peak lists where
the intensities are from known exponential functions you create
yourself.  Unless you have some real data in the group.  This would be
very useful to be sure that the code is fully operational and bug
free, and remains that way.

Cheers,

Edward



On 17 June 2011 14:40,  <sebastien.morin@xxxxxxxxx> wrote:
> Author: semor
> Date: Fri Jun 17 14:40:30 2011
> New Revision: 13103
>
> URL: http://svn.gna.org/viewcvs/relax?rev=13103&view=rev
> Log:
>
> Modified the specific function 'relax_fit.select_model()' to handle two of 
> the new exponential names.
>
> The 'exp' function now is named 'exp_2param_neg' and the 'inv' function, 
> 'exp_3param_inv_neg'.
>
>
> Modified:
>    branches/inversion-recovery/specific_fns/relax_fit.py
>
> Modified: branches/inversion-recovery/specific_fns/relax_fit.py
> URL: 
> http://svn.gna.org/viewcvs/relax/branches/inversion-recovery/specific_fns/relax_fit.py?rev=13103&r1=13102&r2=13103&view=diff
> ==============================================================================
> --- branches/inversion-recovery/specific_fns/relax_fit.py (original)
> +++ branches/inversion-recovery/specific_fns/relax_fit.py Fri Jun 17 
> 14:40:30 2011
> @@ -1,6 +1,7 @@
>  
> ###############################################################################
>  #                                                                          
>    #
>  # Copyright (C) 2004-2009 Edward d'Auvergne                                
>    #
> +# Copyright (C) 2011 Sebastien Morin                                       
>    #
>  #                                                                          
>    #
>  # This file is part of the program relax.                                  
>    #
>  #                                                                          
>    #
> @@ -461,10 +462,12 @@
>         cdp.relax_times[spectrum_id] = time
>
>
> -    def _select_model(self, model='exp'):
> +    def _select_model(self, model='exp_2param_neg'):
>         """Function for selecting the model of the exponential curve.
>
> -        @keyword model: The exponential curve type.  Can be one of 'exp' 
> or 'inv'.
> +        @keyword model: The exponential curve type.  Can be one of 8 
> functions: 'exp_2param',
> +                        'exp_2param_neg', 'exp_2param_inv_neg', 
> 'exp_3param', 'exp_3param_neg',
> +                        'exp_3param_inv', or 'exp_3param_inv_neg'.
>         @type model:    str
>         """
>
> @@ -480,13 +483,13 @@
>         if not exists_mol_res_spin_data():
>             raise RelaxNoSequenceError
>
> -        # Two parameter exponential fit.
> -        if model == 'exp':
> -            print("Two parameter exponential fit.")
> +        # Two parameter exponential decay fit.
> +        if model == 'exp_2param_neg':
> +            print("Two parameter exponential decay fit.")
>             params = ['Rx', 'I0']
>
>         # Three parameter inversion recovery fit.
> -        elif model == 'inv':
> +        elif model == 'exp_3param_inv_neg':
>             print("Three parameter inversion recovery fit.")
>             params = ['Rx', 'I0', 'Iinf']
>
>
>
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