Dear all
I am using the script of Robert Campell to collect hydrogen bonds and
the essential part looks like this:
[collect pairs in hb by cmd.find_pairs]
for pairs in hb:
cmd.iterate("%s and index %s" % (pairs[0][0], pairs[0][1]),
'print "%1s/%3s`%s/%-4s " % (chain, resn, resi, name),')
cmd.iterate("%s and index %s" % (pairs[1][0],pairs[1][1]),
'print "%1s/%3s`%s/%-4s " % (chain, resn, resi, name),')
print "%.2f" % cmd.distance(hb_list_name, "%s and index %s" %
(pairs[0][0], pairs[0][1]), "%s and index %s" %
(pairs[1][0],
pairs[1][1]))
This nicely lists three columns, where the interacting pairs are shown
together with the length of the hydrogen bond.
I have now started various unsuccessfull attempts to direct the output
of 'cmd.iterate(...)' to a file which I would like to process further
(sorting for largest change for two different configurations, etc.).
How do I direct the output from iterate to a file?
Suggestions would be appreciated.
Martin
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