/usr/share/votca/scripts/inverse/tables_jackknife.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 | #! /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 calculates the jackknife error from existing tables
* full = table calculated with full dataset
* blocks = tables calculated with 1 block missing
* outfile = file to write results
Usage: $progname out full block1 block2 ...
EOF
exit 0;
}
die "3 parameters are necessary\n" if ($#ARGV<2);
use CsgFunctions;
my $file_full="$ARGV[1]";
my @r_full;
my @val_full;
my @flag_full;
my $outfile="$ARGV[0]";
my @err;
(readin_table($file_full,@r_full,@val_full,@flag_full)) || die "$progname: error at readin_table\n";
for (my $i=0;$i<=$#r_full;$i++) {
$err[$i]=0;
}
shift @ARGV;
shift @ARGV;
my $nblocks = 0;
while (@ARGV > 0) {
my $file_cur="$ARGV[0]";
my @r_cur;
my @val_cur;
my @flag_cur;
(readin_table($file_cur,@r_cur,@val_cur,@flag_cur)) || die "$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 \n" if (($r_delta[0]-$r_cur[0]) > 0.0001);
die "Different end potential point \n" if ( $#r_cur != $#r_delta );
for (my $i=0;$i<=$#r_cur;$i++) {
$err[$i] += ($val_cur[$i] - $val_full[$i])**2; # is already nan or we don't change
}
shift @ARGV;
$nblocks = $nblocks + 1;
}
for (my $i=0;$i<=$#r_full;$i++) {
$err[$i]=sqrt(($nblocks-1)/$nblocks*$err[$i]);
}
saveto_table_err($outfile,@r_full,@val_full,@flag_full,@err) || die "$progname: error at save table\n";
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