Hi Stefano.
Which version of relax are you using?
If relax is an older version, the isotope function is not introduced
You can try:
relax -v
relax -i
If relax is newer, then you probably have forgotten to tell which
isotope you are investigating. N15 ?
In the prompt, you need this:
spin.isotope(isotope='15N')
Which should be the the standard for the GUI button.
Since we dont specify a spin_id, "all elements will be assumed to match."
To read more, issue in the prompt.
help(spin.isotope)
------------
The spin.isotope user function.
Synopsis
Set the spins' nuclear isotope type.
Defaults
spin.isotope(isotope=None, spin_id=None, force=False)
Keyword Arguments
isotope: The nuclear isotope name in the AE notation - the atomic
mass number followed by the
element symbol.
spin_id: The spin identification string corresponding to one or more
spins.
force: A flag which if True will cause the nuclear isotope to be changed.
Description
This allows the nuclear isotope type of the spins to be set.
Spin ID string documentation
The identification string is composed of three components: the
molecule ID token beginning with the
'#' character, the residue ID token beginning with the ':' character,
and the atom or spin system ID
token beginning with the '@' character. Each token can be composed of
multiple elements - one per
spin - separated by the ',' character and each individual element can
either be a number (which must
be an integer, in string format), a name, or a range of numbers
separated by the '-' character.
Negative numbers are supported. The full ID string specification is
'#<mol_name> :<res_id>[,
<res_id>[, <res_id>, ...]] @<atom_id>[, <atom_id>[, <atom_id>, ...]]',
where the token elements are
'<mol_name>', the name of the molecule, '<res_id>', the residue
identifier which can be a number,
name, or range of numbers, '<atom_id>', the atom or spin system
identifier which can be a number,
name, or range of numbers.
If one of the tokens is left out then all elements will be assumed to
match. For example if the
string does not contain the '#' character then all molecules will
match the string. If only the
molecule ID component is specified, then all spins of the molecule will match.
Regular expression can be used to select spins. For example the
string '@H*' will select the
protons 'H', 'H2', 'H98'.
Best
Troels
2014-03-14 16:48 GMT+01:00 Stefano Luciano Ciurli <stefano.ciurli@xxxxxxxx>:
Hello,
I keep having the following error. I looked into the mailing list and I
think I cleaned up the spin container in order to keep only the spins that
are contained in the text files originated from Bruker Dynamics Center.
ANy hint for help?
Thanks,
Stefano
Traceback (most recent call last):
File "gui/analyses/auto_model_free.pyc", line 588, in execute
File "gui/analyses/auto_model_free.pyc", line 416, in assemble_data
AttributeError: 'SpinContainer' object has no attribute 'isotope'
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Re: error message