mailRe: [sr #3078] Parse spin.model names to the value.write user function.


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Posted by Edward d'Auvergne on September 10, 2013 - 16:31:
Hi,

In that case you can use the power of the value.write user function:

value.write(param=['model', 'kex'], file=...

But this should be in a new file.  The standard kex.out file which
contains the kex value from all models is the desired outcome.  It
should not matter what model the kex value comes from, as long as that
model can be considered reasonable for the system.  If you would like
the kex.out file per model, that already exists.  It will be output
for each model in the directory for that model.

Regards,

Edward




On 10 September 2013 16:22, Troels E. Linnet
<NO-REPLY.INVALID-ADDRESS@xxxxxxx> wrote:
Follow-up Comment #1, sr #3078 (project relax):

Hi Edward.

You suggested:
value.write(param='model', file=...

but that would create a new file for writing out the models ?

I would like to have the model information included when you write out a
parameter like 'kex'.

In the same way that you have for example for kex:
mol_name res_num res_name spin_num spin_name value error

I would like to also include spin_model

The reason for this, is that in the "final" run, you would have one kex.out
file, with a mixup of the different models.

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