/usr/share/xcrysden/scripts/pwGetNC.sh is in xcrysden-data 1.5.53-1.
This file is owned by root:root, with mode 0o755.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 | #!/bin/sh
#############################################################################
# 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 3811 #
# Jamova 39, SI-1000 Ljubljana #
# SLOVENIA #
# #
# Source: $XCRYSDEN_TOPDIR/scripts/pwGetNC.sh
# ------ #
# Copyright (c) 1996-2003 by Anton Kokalj #
#############################################################################
#
# Purpose: creates a "nuclei.charges" file
#
# Usage: pwGetNC.sh output|input pw-file
#
#######################################
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
scriptdir=`pathdir $0`
export XCRYSDEN_TOPDIR=`(cd $scriptdir/..; pwd)`
fi
if test -f $XCRYSDEN_TOPDIR/scripts/pwLib_old.sh ; then
. $XCRYSDEN_TOPDIR/scripts/pwLib_old.sh
else
echo "
ERROR: cannot create nuclei.charges file, because loading of pwLib_old.sh failed
"
exit 1
fi
#######################################
if test $# -ne 2 ; then
pwError "Usage: pwGetNC.sh output|input pw-file" 1
fi
input=1
if test "$1" = "output" ; then
input=0
fi
#
# check if it is really PW-INPUT file
#
if test \( "`grep '&input' $2`" == "" \) -a \( $input -eq 1 \) ; then
pwError "File \"$2\" is not a PW-INPUT file !!!" 1
fi
#
# check if it is really PW-OUTPUT file
#
if [ \( "`grep 'Program PWSCF' $2`" == "" \) -a \( $input -eq 0 \) ]; then
pwError "File \"$2\" is not a PW-OUTPUT file !!!" 1
fi
pwNucleiCharges $2 /dev/null
exit 0
|