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 ------------------------------------------------------------------------------ Sell apps to millions through the Intel(R) Atom(Tm) Developer Program Be part of this innovative community and reach millions of netbook users worldwide. Take advantage of special opportunities to increase revenue and speed time-to-market. Join now, and jumpstart your future. http://p.sf.net/sfu/intel-atom-d2d _______________________________________________ PyMOL-users mailing list (PyMOL-users@lists.sourceforge.net) Info Page: https://lists.sourceforge.net/lists/listinfo/pymol-users Archives: http://www.mail-archive.com/pymol-users@lists.sourceforge.net