Should I make them now in the progress ?
Or a final one?
Can you help?
How do I create the spin names correctly ??
relax> pipe.create(pipe_name='mf', pipe_type='mf', bundle=None)
relax> residue.create(res_num=62, res_name=None, mol_name=None)
relax> spin.name(name='NE1', spin_id=None, force=False)
relax> residue.create(res_num=10, res_name=None, mol_name=None)
relax> residue.create(res_num=6, res_name=None, mol_name=None)
relax> spin.name(name='N', spin_id=None, force=False)
RelaxWarning: The spin ':62@NE1' is already named. Set the force flag to
rename
.
I do:
# Create the sequence data, and name the spins.
self.interpreter.residue.create(62)
self.interpreter.spin.name(name='NE1')
self.interpreter.residue.create(10)
self.interpreter.residue.create(6)
self.interpreter.spin.name(name='N')
And the file is:
1 246.658 18.268 9.932 128.374 +1.851056e+06 W62NE1-W62HE1
1.0000
2 321.698 30.994 9.419 127.066 +3.224387e+05 L10N-L10HN 1.0000
3 320.089 55.737 9.430 124.523 +1.479366e+06 V6N-V6HN 1.0000
Troels Emtekær Linnet
2013/6/21 Edward d Auvergne <[email protected]>
> Follow-up Comment #9, sr #3043 (project relax):
>
> Troels, before I start committing the files, could you write a commit
> message
> for each? Cheers.
>
> _______________________________________________________
>
> Reply to this item at:
>
> <http://gna.org/support/?3043>
>
> _______________________________________________
> Message sent via/by Gna!
> http://gna.org/
>
>
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