Hi Krisztina,
> [...] The only nag is how to convert atom IDs in i1 and i2 into
> atom names?
I usually first prepare an id-to-something map where I later on can look
up the desired atom properties (like the name).
from pymol import cmd, stored
stored.i2n = dict()
cmd.iterate('hcpl1 or hcpl2', \
'stored.i2n[model,index] = (resi,resn,name)')
for (i1, i2, dist) in get_raw_distances('tmp'):
print stored.i2n[i1], stored.i2n[i2]
Cheers,
Thomas
--
Thomas Holder
MPI for Developmental Biology
Spemannstr. 35
D-72076 Tübingen
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