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, <hasu@xxxxxxxxxxxxxxxxx> 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')
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Re: r13167 - /branches/xyz/prompt/structure.py