#!/bin/csh -f # N. Ulyanov # fixing atom names # usage: fixatoms cat << catend > fixatoms.junk s/\*/\'/g s/H71/1H7/g s/H72/2H7/g s/H73/3H7/g s/1H5M/1H7\ /g s/2H5M/2H7\ /g s/3H5M/3H7\ /g s/C5M/C7\ /g s/M5M/M7\ /g s/H41/1H4/g s/H42/2H4/g s/H61/1H6/g s/H62/2H6/g s/H21\ /1H2\ /g s/H22\ /2H2\ /g s/H2\'1/1H2\'/g s/H2\'2/2H2\'/g s/ H2\' /1H2\'\ /g s/ H2\" /2H2\'\ /g s/H5\'1/1H5\'/g s/H5\'2/2H5\'/g s/ H5\' /1H5\'\ /g s/ H5\" /2H5\'\ /g s/O4\'/O1\'/g s/HO2\'/2HO\'/g s/HO\'2/2HO\'/g s/OP1/O1P/g s/OP2/O2P/g s/HN1/\H1\ /g s/HN3/\H3\ /g catend cat $1 | sed -f fixatoms.junk \rm fixatoms.junk