Re: r6995 - /1.3/prompt/palmer.py -- July 29, 2008 - 10:53

Hi,

Although the spin_id is not necessary for this user function, these
changes add a bit more flexibility to relax's handling of Art Palmer's
Modelfree4.  The choice of spins to use in the analysis can be made
using the 'select' and 'deselect' user function classes, and now the
spin_id argument.  This is a good idea.

Cheers,

Edward



On Mon, Jul 28, 2008 at 9:44 PM,  <sebastien.morin.1@xxxxxxxxx> wrote:
> Author: semor
> Date: Mon Jul 28 21:44:17 2008
> New Revision: 6995
>
> URL: http://svn.gna.org/viewcvs/relax?rev=6995&view=rev
> Log:
> Added the spin_id variable.
>
> This missing variable was found using the palmer system tests script...
>
>
> Modified:
>    1.3/prompt/palmer.py
>
> Modified: 1.3/prompt/palmer.py
> URL: 
> http://svn.gna.org/viewcvs/relax/1.3/prompt/palmer.py?rev=6995&r1=6994&r2=6995&view=diff
> ==============================================================================
> --- 1.3/prompt/palmer.py (original)
> +++ 1.3/prompt/palmer.py Mon Jul 28 21:44:17 2008
> @@ -42,7 +42,7 @@
>         self.__relax__ = relax
>
>
> -    def create(self, dir=None, force=False, binary='modelfree4', 
> diff_search='none', sims=0, sim_type='pred', trim=0, steps=20, 
> constraints=1, heteronuc_type='15N', atom1='N', atom2='H'):
> +    def create(self, dir=None, force=False, binary='modelfree4', 
> diff_search='none', sims=0, sim_type='pred', trim=0, steps=20, 
> constraints=1, heteronuc_type='15N', atom1='N', atom2='H', spin_id=None):
>         """Function for creating the Modelfree4 input files.
>
>         Keyword Arguments
> @@ -73,6 +73,8 @@
>         atom1:  The symbol of the X heteronucleus in the pdb file.
>
>         atom2:  The symbol of the H nucleus in the pdb file.
> +
> +        spin_id:  The spin identification string.
>
>
>         Description
> @@ -111,7 +113,8 @@
>             text = text + ", constraints=" + `constraints`
>             text = text + ", heteronucleus=" + `heteronuc_type`
>             text = text + ", atom1=" + `atom1`
> -            text = text + ", atom2=" + `atom2` + ")"
> +            text = text + ", atom2=" + `atom2`
> +            text = text + ", spin_id" + `spin_id` + ")"
>             print text
>
>         # Directory.
> @@ -164,7 +167,7 @@
>             raise RelaxStrError, ('atom2', atom2)
>
>         # Execute the functional code.
> -        palmer.create(dir=dir, force=force, binary=binary, 
> diff_search=diff_search, sims=sims, sim_type=sim_type, trim=trim, 
> steps=steps, constraints=constraints, heteronuc_type=heteronuc_type, 
> atom1=atom1, atom2=atom2)
> +        palmer.create(dir=dir, force=force, binary=binary, 
> diff_search=diff_search, sims=sims, sim_type=sim_type, trim=trim, 
> steps=steps, constraints=constraints, heteronuc_type=heteronuc_type, 
> atom1=atom1, atom2=atom2, spin_id=spin_id)
>
>
>     def execute(self, dir=None, force=False, binary='modelfree4'):
>
>
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