#! /bin/sh
#
# Script to run Xtal 3.7 
#
# NOTE: The environment variable XTALHOME should be set to point to
#       where the auxiliary (library) files that xtal needs reside.
#       If it is unset, the files are assumed to be in the same directory
#       as the job is being run in.
#
SCRIPTDIR=`dirname $0`
#                             #export the path to xtal aux files
XTALHOME=${SCRIPTDIR}/../aux/
XTALEXE=${SCRIPTDIR}/xtal37
XTALTCLLIB=libtcl.so.0
XTALTKLIB=libtk.so.0
if [ -x "/usr/bin/x-povray" ]
   then
    POVEXE="/usr/bin/x-povray +P"
else
    POVEXE="/usr/bin/povray +P"
fi
export XTALHOME POVEXE XTALTCLLIB XTALTKLIB

XTALHOME=../aux/
#POVEXE=x-povray    # set variable to path/name of povray executable
export XTALHOME POVEXE
#
#  Execute XTAL    by reading $1.dat   and outputing  $1.lst
#
if [ -f "$1.dat" ]
   then
       rm -f $1.xx?
       rm -f xtal.xx?
       ${XTALEXE} < $1.dat > $1.lst
       rm -f $1.xx?
       rm -f xtal.xx?
       exit 0
else
   if [ ! -f "$1.cif" ]
       then
       echo "Xtal is unable to locate $1.dat or $1.cif files. Exiting."
       exit 1
   fi
fi
#
#         default sequence if $1.dat not present
#
echo "XTAL has created a default $1.dat to use $1.cif "
echo "compid $1"           > $1.dat
echo "cifio dict"         >> $1.dat
echo "pig  ort "          >> $1.dat
${XTALEXE} < $1.dat > $1.lst
#         cleanup scratch files
rm -f $1.xx?
rm -f xtal.xx?

