Well well well.
That's very smart with the list of things which should be written out.
So, I think it now boils down to a level of convenience.
----------
* Problem
When I look in the "final" run directory, I do not readily have access
to a file (or a plot ref:
http://article.gmane.org/gmane.science.nmr.relax.devel/4425)
which tells me which model has been used per spin.
I see this information as vital, and I believe it should be presented
as easy as possible.
I can create such a list in relax, but is is not "easily reached".
I do not understand why there is a desire not to include a column with
the spin.model information.
There is probably a deeper lying reason for this.
But where should I tackle this problem?
1) The spin.model is included as column in the value.write parameter file.
- Cons: This information is superfluous for the writing of each of the models.
- Cons: Change of file formats can give un-expected problems for users.
2) The spin.model is included as column in the value.write parameter
file for the "final" round.
- Pro: This gives the overview I am looking for.
- Cons: Change of file formats can give problems.
3) A "model" file is written out for the "final" round.
- Cons: It is annoying to compare between two files.
4) Duplicates of all parameter files, where the copy include the
spin.model as a column.
Well, dublicate of files is not "nice".
------------
Given that linux have the ability to merge text files:
paste kex.out dw.out
I can "survive" with option 3, and I think this is what you are hinting for.
Best
Troels
Troels Emtekær Linnet
2013/9/10 Edward d'Auvergne <edward.dauvergne@xxxxxxxxx>:
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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Re: [sr #3078] Parse spin.model names to the value.write user function.