Re: r14038 - /branches/xyz/generic_fns/structure/api_base.py -- August 01, 2011 - 17:25

Hi Edward,

The load_xyz has been included in API, so now the unit test does not  
show any error.

Best
Han


On Aug 1, 2011, at 5:15 PM, hasu@xxxxxxxxxxxxxxxxx wrote:

> Author: han87
> Date: Mon Aug  1 17:15:17 2011
> New Revision: 14038
>
> URL: http://svn.gna.org/viewcvs/relax?rev=14038&view=rev
> Log:
> Declaring the method load_xyz() in API.
>
> The code for declaring load_xyz() in API was added based on the  
> code 'load_pdb' in API and 'load_xyz' in internal.py.
>
> Modified:
>     branches/xyz/generic_fns/structure/api_base.py
>
> Modified: branches/xyz/generic_fns/structure/api_base.py
> URL: http://svn.gna.org/viewcvs/relax/branches/xyz/generic_fns/ 
> structure/api_base.py?rev=14038&r1=14037&r2=14038&view=diff
> ====================================================================== 
> ========
> --- branches/xyz/generic_fns/structure/api_base.py (original)
> +++ branches/xyz/generic_fns/structure/api_base.py Mon Aug  1  
> 17:15:17 2011
> @@ -276,6 +276,36 @@
>          raise RelaxImplementError
>
>
> +    def load_xyz(self, file_path, read_mol=None,  
> set_mol_name=None, read_model=None, set_model_num=None,  
> verbosity=False):
> +        """Method for loading structures from a XYZ file.
> +
> +        @param file_path:       The full path of the XYZ file.
> +        @type file_path:        str
> +        @keyword read_mol:      The molecule(s) to read from the  
> file, independent of model.  The
> +                                molecules are determined  
> differently by the different parsers, but
> +                                are numbered consecutively from  
> 1.  If set to None, then all
> +                                molecules will be loaded.
> +        @type read_mol:         None, int, or list of int
> +        @keyword set_mol_name:  Set the names of the molecules  
> which are loaded.  If set to None,
> +                                then the molecules will be  
> automatically labelled based on the file
> +                                name or other information.
> +        @type set_mol_name:     None, str, or list of str
> +        @keyword read_model:    The XYZ model to extract from the  
> file.  If set to None, then all
> +                                models will be loaded.
> +        @type read_model:       None, int, or list of int
> +        @keyword set_model_num: Set the model number of the loaded  
> molecule.  If set to None, then
> +                                the XYZ model numbers will be  
> preserved, if they exist.
> +        @type set_model_num:    None, int, or list of int
> +        @keyword verbosity:     A flag which if True will cause  
> messages to be printed.
> +        @type verbosity:        bool
> +        @return:                The status of the loading of the  
> XYZ file.
> +        @rtype:                 bool
> +        """
> +
> +        # Raise the error.
> +        raise RelaxImplementError
> +
> +
>      def model_loop(self, model=None):
>          """Generator method for looping over the models in  
> numerical order.
>
>
>
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