/usr/share/votca/scripts/inverse/add_POT.pl is in votca-csg-scripts 1.3.0-3.
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 | #! /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 adds up two potentials
In addition, it does some magic tricks:
+ order of infiles MATTERS !!!!
+ if infile2 contains an undefined value, it uses the value from infile1
+ if value for infile1 and infile2 are both invalid, the result is also invalid
Usage: $progname infile1 infile2 outfile
EOF
exit 0;
}
die "3 parameters are necessary\n" if ($#ARGV<2);
use CsgFunctions;
my $infile="$ARGV[0]";
my @r_cur;
my @pot_cur;
my @flag_cur;
(readin_table($infile,@r_cur,@pot_cur,@flag_cur)) || die "$progname: error at readin_table\n";
my $infile2="$ARGV[1]";
#delta is just a name
my @r_delta;
my @pot_delta;
my @flag_delta;
(readin_table($infile2,@r_delta,@pot_delta,@flag_delta)) || die "$progname: error at readin_table\n";
#should never happen, but ....
die "Different grids\n" if (($r_delta[1]-$r_delta[0]-$r_cur[1]+$r_cur[0])>0.0001);
die "Different start potential point $r_delta[0] $r_cur[0]\n" if (($r_delta[0]-$r_cur[0]) > 0.0001);
die "Different end potential point \n" if ( $#r_cur != $#r_delta );
my $outfile="$ARGV[2]";
my @pot;
my @flag;
# TODO: think about addition rules
# now I did it like that to always maintain interval of interest in all potentials
# shount that just be a < instead of <= ??
for (my $i=0;$i<=$#r_cur;$i++){
if($flag_cur[$i] eq "u" || $flag_delta[$i] eq "u") {
$pot[$i] = $pot_cur[$i]; # is already nan or we don't change
$flag[$i] = "u";
}
else {
$pot[$i]=$pot_cur[$i]+$pot_delta[$i];
$flag[$i] = $flag_cur[$i];
}
#if ($flag_cur[$i] eq "i"){
# if ($flag_delta[$i] eq "i"){
# $pot[$i]=$pot_cur[$i]+$pot_delta[$i];
# } else {
# $pot[$i]=$pot_cur[$i];
# }
# $flag[$i]="i";
#} else {
# $pot[$i]="nan";
# $flag[$i]="u";
#}
}
saveto_table($outfile,@r_cur,@pot,@flag) || die "$progname: error at save table\n";
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