little_helpers/tikz/contcar2sketch.sh

   1 #!/bin/bash -eu
   2 #------------------------------------------------
   3 #    contcar2sketch.sh
   4 #    Wrapper script that pipes contcar -> dmol -> sketch
   5 #    used in a sketch input file.
   6 #    Sketch lives at http://www.frontiernet.net/~eugene.ressler/
   7 #
   8 #    Copyright (C) Max J. Hoffmann 2009 mjhoffmann@gmail.com
   9 #
  10 #    This program is free software: you can redistribute it and/or modify
  11 #    it under the terms of the GNU General Public License as published by
  12 #    the Free Software Foundation, either version 3 of the License, or
  13 #    (at your option) any later version.
  14 #
  15 #    This program is distributed in the hope that it will be useful,
  16 #    but WITHOUT ANY WARRANTY; without even the implied warranty of
  17 #    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
  18 #    GNU General Public License for more details.
  19 #
  20 #    You should have received a copy of the GNU General Public License
  21 #    along with this program.  If not, see <http://www.gnu.org/licenses/>.
  22 #
  23 #------------------------------------------------
  24
  25
  26 contcar=""
  27 while getopts "i:ha:b:c:d:e:f:g:" optionName
  28 do
  29   case "${optionName}" in
  30     h) echo "Usage: ${0} -i CONTCAR_FILE > SKETCH_FILE" ;
  31        exit;;
  32     i) contcar=${OPTARG} ;;
  33   esac
  34 done
  35
  36 #Exit with usage message if no input file is provided
  37 if [ "${contcar}" = "" ]
  38 then
  39    ${0} -h
  40    exit
  41 fi
  42
  43 dmol_temp=$(mktemp)
  44
  45 contcar2dmol.sh $@ > ${dmol_temp}
  46 dmol2sketch.sh -i ${dmol_temp}
  47
  48 rm -f ${dmol_temp}