/usr/share/votca/scripts/inverse/table_smooth.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 | #! /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 smoothes a table
Usage: $progname infile outfile
EOF
exit 0;
}
die "2 parameters are necessary\n" if ($#ARGV<1);
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 $outfile="$ARGV[1]";
my @pot;
# TODO: think about addition rules
# now I did it like that to always maintain interval of interest in all potentials
for (my $i=1;$i<$#r_cur;$i++){
$pot[$i]=$pot_cur[$i];
if($flag_cur[$i] eq "i") {
$pot[$i] = 0.25*$pot_cur[$i-1] + 0.5*$pot_cur[$i] + 0.25*$pot_cur[$i+1];
}
}
$pot[0]=$pot_cur[0];
$pot[$#pot_cur]=$pot_cur[$#pot_cur];
if($flag_cur[0] eq "i") {
$pot[0] = (2.*$pot_cur[0] + $pot_cur[1])/3;
}
if($flag_cur[$#pot_cur] eq "i") {
$pot[$#pot_cur] = (2.*$pot_cur[$#pot_cur] + $pot_cur[$#pot_cur-1])/3;
}
saveto_table($outfile,@r_cur,@pot,@flag_cur) || die "$progname: error at save table\n";
|