I found sth like this: #!/usr/bin/python # -*- coding: ISO-8859-1 -*- #---------------------------------------------------------------------------# # Function: Echo an exclusions list for Gromacs. # # Usage: exclusions.py [options] #-of-beads # # Help: run exclusions.py --help # # Author: Martti Louhivuori (m.j.louhivu...@rug.nl) # # Version: 1.0 (19.10.2007) # #---------------------------------------------------------------------------# from optparse import OptionParser import logging, sys
if __name__ == '__main__': usage = 'usage: %prog [options] #-of-beads' desc = 'Echo an exclusions list for Gromacs.' parser = OptionParser(usage=usage, description=desc) parser.add_option('-o', '--output', metavar='FILE', default=None, help='write output to FILE (default: STDOUT)') parser.add_option('--verbose', action='store_true', default=False, help='display additional information while running') parser.add_option('--debug', action='store_true', default=False, help='run in debug mode, i.e. maximum information') options, args = parser.parse_args() # set logger format etc. logging.basicConfig(level=logging.WARNING, format='%(levelname)s ' + \ '%(message)s @ %(asctime)s %(module)s line %(lineno)s', datefmt='%H:%M:%S') # set logging thresholds if options.debug: logging.getLogger('').setLevel(logging.DEBUG) elif options.verbose: logging.getLogger('').setLevel(logging.WARNING) else: logging.getLogger('').setLevel(logging.CRITICAL) logging.debug('options: %s' % repr(options)) logging.debug('args: %s' % repr(args)) # redirect STDOUT? if options.output: try: sys.stdout = open(options.output, 'w') except IOError, errmsg: print '#', errmsg print '# Directing output to STDOUT instead.' # too few arguments? if len(args) < 1: parser.error('too few arguments') else: beads = int(args[0]) logging.debug('beads: ' + repr(beads)) print '[ exclusions ]' all = range(1, beads + 1) for i in all: print ' '.join([str(x) for x in [i] + all[:i-1] + all[i:]]) # the end. if options.output: sys.stdout.close() But I get an error: ValueError: invalid literal for int() Any help appreciated. Steven -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.