Re: r7695 - in /1.3: generic_fns/intensity.py test_suite/shared_data/peak_lists/ref_ave.list -- October 14, 2008 - 22:39

This will be quite a useful check!

Edward


On Tue, Oct 14, 2008 at 6:51 PM,  <sebastien.morin.1@xxxxxxxxx> wrote:
> Author: semor
> Date: Tue Oct 14 18:50:59 2008
> New Revision: 7695
>
> URL: http://svn.gna.org/viewcvs/relax?rev=7695&view=rev
> Log:
> Added the support of unassigned peaks in Sparky formatted peak lists.
>
> The unassigned peak show up as '?-?'.
>
> Thanks to Ryan Hoffman and his bug report (https://gna.org/bugs/?11913).
>
>
> Modified:
>    1.3/generic_fns/intensity.py
>    1.3/test_suite/shared_data/peak_lists/ref_ave.list
>
> Modified: 1.3/generic_fns/intensity.py
> URL: 
> http://svn.gna.org/viewcvs/relax/1.3/generic_fns/intensity.py?rev=7695&r1=7694&r2=7695&view=diff
> ==============================================================================
> --- 1.3/generic_fns/intensity.py (original)
> +++ 1.3/generic_fns/intensity.py Tue Oct 14 18:50:59 2008
> @@ -86,29 +86,36 @@
>     @raises RelaxError: When the expected peak intensity is not a float.
>     """
>
> +
>     # The Sparky assignment.
> -    assignment = split('([A-Z]+)', line[0])
> -    assignment = assignment[1:-1]
> +    assignment = ''
> +    res_num=''
> +    h_name=''
> +    x_name=''
> +    intensity=''
> +    if line[0]!='?-?':
> +        assignment = split('([A-Z]+)', line[0])
> +        assignment = assignment[1:-1]
>
>     # The residue number.
> -    try:
> -        res_num = int(assignment[1])
> -    except:
> -        raise RelaxError, "Improperly formatted Sparky file."
> +        try:
> +            res_num = int(assignment[1])
> +        except:
> +            raise RelaxError, "Improperly formatted Sparky file."
>
>     # Nuclei names.
> -    x_name = assignment[2]
> -    h_name = assignment[4]
> +        x_name = assignment[2]
> +        h_name = assignment[4]
>
>     # The peak intensity column.
> -    if int_col == None:
> -        int_col = 3
> +        if int_col == None:
> +            int_col = 3
>
>     # Intensity.
> -    try:
> -        intensity = float(line[int_col])
> -    except ValueError:
> -        raise RelaxError, "The peak intensity value " + `intensity` + " 
> from the line " + `line` + " is invalid."
> +        try:
> +            intensity = float(line[int_col])
> +        except ValueError:
> +            raise RelaxError, "The peak intensity value " + `intensity` + 
> " from the line " + `line` + " is invalid."
>
>     # Return the data.
>     return res_num, h_name, x_name, intensity
>
> Modified: 1.3/test_suite/shared_data/peak_lists/ref_ave.list
> URL: 
> http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/peak_lists/ref_ave.list?rev=7695&r1=7694&r2=7695&view=diff
> ==============================================================================
> --- 1.3/test_suite/shared_data/peak_lists/ref_ave.list (original)
> +++ 1.3/test_suite/shared_data/peak_lists/ref_ave.list Tue Oct 14 18:50:59 
> 2008
> @@ -4,3 +4,4 @@
>          GLY4N-HN    111.978      8.720       148614
>          SER5N-HN    115.069      8.177       166842
>          MET6N-HN    120.910      8.813       128690
> +         ?-?         122.562      7.960        87879
>
>
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