Hi,
I would then do a check, if there is no spin name, then use the number
as a last resort. I also have another suggestion, and that is to
either set the spin name to the element value in the XYZ file, or to
set the name to the element plus atom number (i.e. 'H39'). The spin
naming would need to be done at the point of reading the XYZ file.
What do you think about atom names in this case? I know most small
molecule software will come up with their own naming scheme, so maybe
relax could do this as well?
Regards,
Edward
On 26 July 2011 18:00, Han Sun <hasu@xxxxxxxxxxxxxxxxx> wrote:
Hi Edward,
yes, I don't have the spin.name, therefore I used the spin.num instead. How
I should fix it then?
Best
Han
On Jul 26, 2011, at 5:51 PM, Edward d'Auvergne wrote:
Hi Han,
This change might need a slight fix:
@@ -602,7 +602,7 @@
# Print out of modified spins.
if verbosity:
- print(("Extracted " + spin.name + "-" + attached_name + "
vectors for " + repr(id) + '.'))
+ print(("Extracted " + str(spin.num) + "-" +
str(attached_name) + " vectors for " + repr(id) + '.'))
In your case, is the name missing? The spin number should be in 'id'
so using the name at the start would be better.
Cheers,
Edward
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Re: r13891 - /branches/xyz/generic_fns/structure/main.py