Re: [sr #2998] PDB reading bug in relax -- January 31, 2013 - 16:19

Hi Edward,

Think you for your email. About the question of "sampleconditions", I  
have asked you before, and I have read the relax manual, there are  
some informations about seting "sampleconditions" when useing  
bmrb.read in relax manual, I am sorry I am still confused about it,  
following is from the text of 17226,

#######################
#  Sample conditions  #
#######################

save_sample_conditions_1
   _Sample_condition_list.Sf_category    sample_conditions
   _Sample_condition_list.Sf_framecode   sample_conditions_1
   _Sample_condition_list.Entry_ID       17226
   _Sample_condition_list.ID             1
   _Sample_condition_list.Details        .

in this case, bmrb.read(file='C:\\Program  
Files\\relax-2.1.2\\17226.txt', dir=None,  
version=3.1,sampleconditions=_Sample_condition_list.Sf_category) is  
correct?

Thank you.

Regards,

Mengjun





Quoting Edward d'Auvergne <edward@xxxxxxxxxxxxx>:

> Hi Mengjun,
>
> For the message:
>
> RelaxError: The keyword argument 'sampleconditions' is unknown.
>
> this is relax telling you directly that you have done something wrong.
>  I would recommend you look at the documentation for the bmrb.read
> user function (by typing help(bmrb.read) in the relax prompt mode or
> looking at the manual http://www.nmr-relax.com/manual/bmrb_read.html).
>  From this documentation, you should see why sampleconditions as an
> argument is a problem.  I hope this helps.
>
> Regards,
>
> Edward
>
>
>
> On 31 January 2013 15:12, anonymous <NO-REPLY.INVALID-ADDRESS@xxxxxxx> wrote:
> > Follow-up Comment #5, sr #2998 (project relax):
> >
> > Hi Edward,
> >
> > Thank you very much for your answers. I have add H atoms to 1RTE.pdb by
> > program reduce, and get 1RTE_H.pdb, after that, I delete all the "CONECT
> > records" in 1RTE_H.pdb, and get 1RTE_H_trunc.pdb. And run
> > dauvergne_protocol.py again, this time, the RelaxError: The keyword argument
> > 'sampleconditions' is unknown.
> >
> > Attached please find the file 1RTE_H.pdb,
> > 1RTE_H_trunc.pdb,dauvergne_protocol.py, log0131. Thank you.
> >
> > Regards,
> >
> > Mengjun
> >
> > (file #17073, file #17074, file #17075, file #17076)
> >     _______________________________________________________
> >
> > Additional Item Attachment:
> >
> > File name: 1RTE_H.pdb                     Size:203 KB
> > File name: 1RTE_H_trunc.pdb               Size:175 KB
> > File name: dauvergne_protocol.py          Size:11 KB
> > File name: log0131                        Size:31 KB
> >
> >
> >     _______________________________________________________
> >
> > Reply to this item at:
> >
> >   <http://gna.org/support/?2998>
> >
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