/usr/share/votca/scripts/inverse/dpot_shift_bo.pl is in votca-csg-scripts 1.2.4-1.
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 | #! /usr/bin/perl -w
#
# Copyright 2009-2011 The VOTCA Development Team (http://www.votca.org)
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
use strict;
( my $progname = $0 ) =~ s#^.*/##;
if (defined($ARGV[0])&&("$ARGV[0]" eq "--help")){
print <<EOF;
$progname, version %version%
This script shifts the whole potential to minimum, like it is normally done for bonded potentials.
Usage: $progname infile outfile
EOF
exit 0;
}
die "2 parameters are nessary, <infile> <outfile>\n" if ($#ARGV<1);
use CsgFunctions;
my $infile="$ARGV[0]";
my $outfile="$ARGV[1]";
# read in the current dpot
my @r;
my @dpot;
my @flag;
my $comments;
(readin_table($infile,@r,@dpot,@flag,$comments)) || die "$progname: error at readin_table\n";
my $min=undef;
# bring end to zero
for(my $i=0; $i<=$#r; $i++) {
$min=$dpot[$i] if (($flag[$i] =~ /[i]/) and not defined($min));
$min=$dpot[$i] if (($flag[$i] =~ /[i]/) and ($dpot[$i]<$min));
}
die "No valid value found in $infile" unless defined($min);
# bring end to zero
for(my $i=0; $i<=$#r; $i++) {
$dpot[$i] -= $min;
}
# save to file
saveto_table($outfile,@r,@dpot,@flag,$comments) || die "$progname: error at save table\n";
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