/usr/share/xcrysden/xcrysden

#!/bin/sh -f

##############################################################################
# Author:                                                                    #
# ------                                                                     #
#  Anton Kokalj                                   Email: Tone.Kokalj@ijs.si  #
#  Department of Physical and Organic Chemistry   Phone: x 386 1 477 3523    #
#  Jozef Stefan Institute                           Fax: x 386 1 477 3822    #
#  Jamova 39, SI-1000 Ljubljana                                              #
#  SLOVENIA                                                                  #
#                                                                            #
#  Copyright (c) 1996--2012 by Anton Kokalj                                  #
##############################################################################

# set locales to C
LANG=C 
LC_ALL=C
export LANG LC_ALL

unset MALLOC_CHECK_; # Lorenzo's good suggestion !


if test "x`type readlink`" = "x"; then
    # no readlink cmd; make a function-substitute
    readlink() {
	echo `ls -l $1 | awk '{print $1}'`
    }
fi


pathname() {
    file=`type -p $1`
    if test $? -gt 0; then
	file=`which $1`
	if test $? -gt 0; then
	    # give-up
	    file=$1
	fi
    fi
    echo $file
}


pathdir() {
    file=`pathname $1`
    
    while test -h $file; do  
	file=`readlink $file`
    done

    dir=`dirname $file`
    ( cd $dir; pwd )
}

if test -z $XCRYSDEN_TOPDIR; then
    # XCRYSDEN_TOPDIR does not exists, guess it from the process
    export XCRYSDEN_TOPDIR=`pathdir $0`
fi

if test -z $XCRYSDEN_SCRATCH; then
    # XCRYSDEN_SCRATCH does not exists, use /tmp
    export XCRYSDEN_SCRATCH=/tmp
fi

if test \( "$1" = "-h" \) -o \( "$1" = "--help" \) ; then
    cat $XCRYSDEN_TOPDIR/usage | awk 'BEGIN {lprint=0;} /a*/ { if (lprint) print; } /## do not edit/ { lprint=1; }'
    exit 0
fi


ver=`cat $XCRYSDEN_TOPDIR/version`


if test \( "$1" = "-v" \) -o \( "$1" = "--version" \) ; then
    echo "XCrySDen version: $ver"
    exit 0
fi


# ------------------------------------------------------------------------
# parse the following options: -d -t -T
# ------------------------------------------------------------------------
valgrind=0
debug=0
USE=""
for opt in "$@"
  do
  case $opt
      in
      -d|--debug)     debug=1; shift;;
      -m|--valgrding) valgrind=1; shift;;
      -t|--trace)     XCRYSDEN_TRACE=1; export XCRYSDEN_TRACE; shift;;
      -T|--fulltrace) XCRYSDEN_FULLTRACE=1; export XCRYSDEN_FULLTRACE; shift;;
      -u|--use)       shift; USE="-use $1"; shift;;
  esac
done      


if test \( $debug -eq 1 \) -a \( $valgrind -eq 1 \) ; then
    echo "
XCRYSDEN: cannot use \"-d\" and \"-m\" options simultaneously !!!
"
    exit 1
fi

if test ! -d $XCRYSDEN_SCRATCH ; then
    mkdir $XCRYSDEN_SCRATCH
fi

#
# handle STDIN !!!
#
if test \( $# -eq 1  \) -a  \( "$1" = "-" \) ; then
    #
    # read XSF from stdin
    #
    cat - > $XCRYSDEN_SCRATCH/STDIN.$$
    ARGS="--xsf $XCRYSDEN_SCRATCH/STDIN.$$"
elif test \( $# -eq 2 \) -a \( "$2" = "-" \) ; then
    #
    # read from STDIN (all formats)
    #
    cat - > $XCRYSDEN_SCRATCH/STDIN.$$
    ARGS="$1 $XCRYSDEN_SCRATCH/STDIN.$$"
fi

echo "
+-----------------------------------------------------------------+
|*****************************************************************|
|*                                                               *|
|*  XCrySDen -- (X-Window) CRYstalline Structures and DENsities  *|
|*               =         ===         =              ===        *|
|*---------------------------------------------------------------*|
|*                                                               *|
|*    Anton Kokalj (tone.kokalj@ijs.si)                          *|
|*    Jozef Stefan Institute, Ljubljana, Slovenia                *|
|*                                                               *|
|*    Copyright (c) 1996--2012 by Anton Kokalj                   *|
|*                                                               *|
|*****************************************************************|
+-----------------------------------------------------------------+

  Version: $ver

  Please report bugs to: tone.kokalj@ijs.si


  TERMS OF USE:
  -------------
  XCRYSDEN is released under the GNU General Public License.

  Whenever graphics generated by XCRYSDEN are used in scientific
  publications, it shall be greatly appreciated to include an explicit
  reference. The preferred form is the following:

  [ref] A. Kokalj, Comp. Mater. Sci., Vol. 28, p. 155, 2003.
        Code available from http://www.xcrysden.org/.
"

#
# create SIGNAL HANDLER
#
. $XCRYSDEN_TOPDIR/scripts/xcLib.sh
trap 'xcSignalHandler XCrySDen 1'  1
trap 'xcSignalHandler XCrySDen 2'  2
trap 'xcSignalHandler XCrySDen 3'  3
trap 'xcSignalHandler XCrySDen 15' 15

if test -d $XCRYSDEN_TOPDIR/external/lib ; then
    if test -z "${LD_LIBRARY_PATH}"; then
	LD_LIBRARY_PATH="$XCRYSDEN_TOPDIR/external/lib"
    else
	LD_LIBRARY_PATH="$XCRYSDEN_TOPDIR/external/lib:$LD_LIBRARY_PATH"
    fi
    export LD_LIBRARY_PATH


    if test -z "${DYLD_LIBRARY_PATH}"; then
	DYLD_LIBRARY_PATH="$XCRYSDEN_TOPDIR/external/lib"
    else
	DYLD_LIBRARY_PATH="$XCRYSDEN_TOPDIR/external/lib:$DYLD_LIBRARY_PATH"
    fi
    export DYLD_LIBRARY_PATH
fi

for tcl_version in 8.5 8.4;
do
    if test -f $XCRYSDEN_TOPDIR/external/lib/tcl$tcl_version/init.tcl ; then
	export TCL_LIBRARY=$XCRYSDEN_TOPDIR/external/lib/tcl$tcl_version
	echo "TCL_LIBRARY=$TCL_LIBRARY"
	break
    fi
done

#### 
if test ! -z $XCRYSDEN_LIB_BINDIR; then
    XCRYSDEN_XCRYS_DIR=$XCRYSDEN_LIB_BINDIR
else
    XCRYSDEN_XCRYS_DIR=$XCRYSDEN_TOPDIR/bin
fi
####

if test $debug -eq 1; then
    ldd $XCRYSDEN_XCRYS_DIR/xcrys
fi

printenv | grep XCRYSDEN_TOPDIR
printenv | grep XCRYSDEN_SCRATCH
echo ""

if test $valgrind -eq 0 ; then
    if test $debug -eq 0 ; then
	if test -f ${XCRYSDEN_XCRYS_DIR}/xcrys.dll ; then
	    # CYGWIN: xcrys.dll will be loaded from xcInit.tcl !!!
	    if test "x$ARGS" != x; then
		exec wish ${XCRYSDEN_TOPDIR}/Tcl/xcInit.tcl $USE -- \
		    $XCRYSDEN_TOPDIR $XCRYSDEN_SCRATCH $ARGS > /dev/null &
	    else
		exec wish ${XCRYSDEN_TOPDIR}/Tcl/xcInit.tcl $USE -- \
		    $XCRYSDEN_TOPDIR $XCRYSDEN_SCRATCH "$@" > /dev/null &
	    fi
	else
	    # testing
	    if test "x$ARGS" != x; then
		${XCRYSDEN_XCRYS_DIR}/xcrys \
		    ${XCRYSDEN_TOPDIR}/Tcl/xcInit.tcl $USE -- \
		    $XCRYSDEN_TOPDIR $XCRYSDEN_SCRATCH $ARGS > /dev/null &
	    else
		${XCRYSDEN_XCRYS_DIR}/xcrys \
		    ${XCRYSDEN_TOPDIR}/Tcl/xcInit.tcl $USE -- \
		    $XCRYSDEN_TOPDIR $XCRYSDEN_SCRATCH "$@" > /dev/null &
	    fi
	    wait $!
	fi
    else
	#
	# DEBUGGING ...
	#
	XCRYSDEN_DEBUG=1
	export XCRYSDEN_DEBUG 
	DBGFILE=`mktemp -t gdb-XXXXXX`
	echo "" > $DBGFILE
	if test -f BREAKS ; then
	    cat BREAKS > $DBGFILE
	fi
	echo "" >> $DBGFILE
	echo "run $XCRYSDEN_TOPDIR/Tcl/xcInit.tcl $XCRYSDEN_TOPDIR $XCRYSDEN_SCRATCH \\" >> $DBGFILE
	if test "x$ARGS" != x; then
	    echo "$ARGS" >>  $DBGFILE
	else
	    echo "$@" >>  $DBGFILE
	fi
	if test -f ${XCRYSDEN_XCRYS_DIR}/xcrys.dll ; then
	# CYGWIN: I couldn't get debugging running under cygwin (t.k.)
	    echo "Ups, debugging does not yet work under CYGWIN !!!"
	    exit 1
	else
	    gdb $XCRYSDEN_XCRYS_DIR/xcrys -x $DBGFILE
	fi
    fi
else
    if test -f ${XCRYSDEN_XCRYS_DIR}/xcrys.dll ; then
	# CYGWIN: xcrys.dll will be loaded from xcInit.tcl !!!
	echo "
WARNING: don't know how to use valgrind on CYGWIN !!!
"
	exit 1
    else
	#
	# VALGRIND (i.e. memory checking) !!!
	#
	# --leak-check=full
	if test "x$ARGS" != x; then
	    valgrind --leak-check=full ${XCRYSDEN_XCRYS_DIR}/xcrys \
		${XCRYSDEN_TOPDIR}/Tcl/xcInit.tcl $USE -- \
		$XCRYSDEN_TOPDIR $XCRYSDEN_SCRATCH $ARGS > /dev/null &
	else
	    valgrind --leak-check=full ${XCRYSDEN_XCRYS_DIR}/xcrys \
		${XCRYSDEN_TOPDIR}/Tcl/xcInit.tcl $USE -- \
		$XCRYSDEN_TOPDIR $XCRYSDEN_SCRATCH $@ > /dev/null &
	fi
	wait $!
    fi
fi

if test -f $PWD/core ; then
    rm -f core
fi
exit 0
xcrysden-data 1.5.53-1 / usr / share / xcrysden / xcrysden
