Re: r13214 - in /branches/xyz: generic_fns/structure/internal.py test_suite/system_tests/structure.py -- June 24, 2011 - 12:01

Hi Han,

I was just wondering, are the model_index and model_increment counters
doing the same or different things in this function?  Maybe
modex_index could be used instead?

Regards,

Edward



On 24 June 2011 11:50,  <hasu@xxxxxxxxxxxxxxxxx> wrote:
> Author: han87
> Date: Fri Jun 24 11:50:33 2011
> New Revision: 13214
>
> URL: http://svn.gna.org/viewcvs/relax?rev=13214&view=rev
> Log:
> Debugging the user function load_xyz() and changing the system 
> test_read_xyz_internal2().
>
> Debugging the user function load_xyz() in generic_fns/structure/internal.py 
> and changing the system test test_read_xyz_internal2() so that loading a 
> desired model can be achieved.
>
> Modified:
>    branches/xyz/generic_fns/structure/internal.py
>    branches/xyz/test_suite/system_tests/structure.py
>
> Modified: branches/xyz/generic_fns/structure/internal.py
> URL: 
> http://svn.gna.org/viewcvs/relax/branches/xyz/generic_fns/structure/internal.py?rev=13214&r1=13213&r2=13214&view=diff
> ==============================================================================
> --- branches/xyz/generic_fns/structure/internal.py (original)
> +++ branches/xyz/generic_fns/structure/internal.py Fri Jun 24 11:50:33 2011
> @@ -833,13 +833,17 @@
>         # Loop over all models in the XYZ file.
>         mol_index=0
>         model_index = 0
> +        model_increment = 0
>         orig_model_num = []
>         mol_conts = []
>         orig_mol_num = []
>         new_mol_name = []
>         for model_records in self.__parse_models_xyz(file_path):
> +            # Increment the model_increment
> +            model_increment = model_increment +1
> +
>             # Only load the desired model.
> -            if read_model and model_index not in read_model:
> +            if read_model and model_increment not in read_model:
>                 continue
>
>             # Store the original model number.
> @@ -875,7 +879,7 @@
>
>             # Increment the model index.
>             model_index = model_index + 1
> -
> +
>         orig_mol_num=[0]
>         # Create the structural data data structures.
>         self.pack_structs(mol_conts, orig_model_num=orig_model_num, 
> set_model_num=set_model_num, orig_mol_num=orig_mol_num, 
> set_mol_name=new_mol_name, file_name=file, file_path=path)
>
> Modified: branches/xyz/test_suite/system_tests/structure.py
> URL: 
> http://svn.gna.org/viewcvs/relax/branches/xyz/test_suite/system_tests/structure.py?rev=13214&r1=13213&r2=13214&view=diff
> ==============================================================================
> --- branches/xyz/test_suite/system_tests/structure.py (original)
> +++ branches/xyz/test_suite/system_tests/structure.py Fri Jun 24 11:50:33 
> 2011
> @@ -656,7 +656,7 @@
>         path = status.install_path + 
> sep+'test_suite'+sep+'shared_data'+sep+'structures'
>
>         # Read the xyz.
> -        
> self.interpreter.structure.read_xyz(file='SSS-cluster4-new-test.xyz', 
> dir=path)
> +        
> self.interpreter.structure.read_xyz(file='SSS-cluster4-new-test.xyz', 
> dir=path, read_model=[1,3])
>
>         # Test the molecule name.
>         self.assertEqual(cdp.structure.structural_data[0].mol[0].mol_name, 
> 'SSS-cluster4-new-test_mol1')
>
>
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