Hi Han, >From the two XYZ files you have added to your branch, the atom names are single letters. The '@*C*' notation is only needed if the carbon atom is named something like 6C, C6, 1C6, etc. In the XYZ file though, '@C' should be sufficient. Are there XYZ files where the atoms have more complex names?
Cheers, Edward On 22 June 2011 17:16, <[email protected]> wrote: > Author: han87 > Date: Wed Jun 22 17:16:17 2011 > New Revision: 13167 > > URL: http://svn.gna.org/viewcvs/relax?rev=13167&view=rev > Log: > Changing the description in the user function load_spins(). > > In description of the funtion load_spins() in prompt/structure.py the example > for loading all C atoms was changed from 'relax> > structure.load_spins(spin_id='@C')' to relax> > structure.load_spins(spin_id='@*C*'). > > Modified: > branches/xyz/prompt/structure.py > > Modified: branches/xyz/prompt/structure.py > URL: > http://svn.gna.org/viewcvs/relax/branches/xyz/prompt/structure.py?rev=13167&r1=13166&r2=13167&view=diff > ============================================================================== > --- branches/xyz/prompt/structure.py (original) > +++ branches/xyz/prompt/structure.py Wed Jun 22 17:16:17 2011 > @@ -341,7 +341,7 @@ > To load all C atoms from the 'test.xyz' (which is a single molecule), > type the following two user functions: > > relax> structure.read_xyz('test.xyz') > - relax> structure.load_spins(spin_id='@C') > + relax> structure.load_spins(spin_id='@*C*') > > To load only the third atom from the xyz file, type the following > user function: > relax> structure.load_spins(spin_id='@3') > > > _______________________________________________ > relax (http://nmr-relax.com) > > This is the relax-commits mailing list > [email protected] > > To unsubscribe from this list, get a password > reminder, or change your subscription options, > visit the list information page at > https://mail.gna.org/listinfo/relax-commits > _______________________________________________ relax (http://nmr-relax.com) This is the relax-devel mailing list [email protected] To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-devel
