/usr/share/xcrysden/scripts/pwLib_old.sh is in xcrysden-data 1.5.60-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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# 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/pwLib_old.sh
# ------ #
# Copyright (c) 1996-2003 by Anton Kokalj #
#############################################################################
ForLoop() {
# Usege: $0 from to incr
from=$1
to=$2
if test $# -eq 2 ; then
incr=1
else
incr=$3
fi
op=-le
if test $incr -lt 0 ; then
op=-ge
fi
i=$from
while [ $i $op $to ]
do
printf "%d " $i
i=`expr $i + $incr`
done
}
pwError() {
# Usage: $0 message status
echo "
========================================================================
$1
========================================================================
"
if [ "$2" -ge 0 ]; then
exit $2
fi
}
# --------------------------------------------------------------------------
# pwNucleiCharges --
#
# Purpose: ityp->nat conversion data
#
# Usage: pwNucleiCharges pw_input|pw_output outfile
#
# Side efect: creates nuclei.charges file
# --------------------------------------------------------------------------
pwNucleiCharges() {
#
# if file nuclei.charges does not exists prompt for ityp->nat conversion !!
#
if [ \( "$1" = "" \) -o \( "$2" = "" \) ]; then
pwError "Usage: pwNucleiCharges pw_input|pw_output outfile" 1
fi
# do we have PW-INPUT or PW-OUTPUT file ???
if [ "`cat $1 | egrep -i '&input|&system'`" != "" ]; then
# it is PW-INPUT
ntyp=`cat "$1" | awk '{gsub(",","\n"); print}' | grep ntyp \
| awk '{split($0,a,"=|,"); print a[2];}'`
else
# PW-OUTPUT
ntyp=`cat "$1" | grep 'number of atomic types' | \
head -1 | awk '{print $NF}'`
#echo 'NTYP=$ntyp'
if [ "$ntyp" = "" ]; then
# some older PWSCF versions didn't have "number of atomic
# types" printout -> user will have to make nuclei.charges
# file by himself/herself !!!
pwError "This is either non PW-output file or is a PW-output file
produced with some old PWSCF version" -1
echo -n "How many ityp->nat replacements ? "
read ntyp
fi
fi
if [ ! -f nuclei.charges ]; then
echo -n "Please enter $ntyp ityp->nat replacements !!! "
echo $ntyp > nuclei.charges
i=0
while [ $i -lt "$ntyp" ]
do
i=`echo "$i + 1"|bc`
echo ""
echo "Replacement #${i}: ityp->nat"
echo -n "ityp[$i]=$i; nat[$i]="; read nat
echo "$i $nat" >> nuclei.charges
done
fi
cat nuclei.charges > "$2"
}
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