/usr/share/votca/scripts/inverse/pressure_cor_wjk.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 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 87 88 89 90 91 92 93 94 95 96 97 98 99 100 | #! /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 calls the pressure corrections like in
Wan, Junghans & Kremer, Euro. Phys. J. E 28, 221 (2009)
Basically dU=A*(1-r/r_c) with A= -max(0.1k_B T, Int ) * sign(p_cur-p_target)
and Int is the integral from Eq. 7 in the paper.
Usage: $progname p_cur outfile
EOF
exit 0;
}
die "2 parameters are nessary\n" if ($#ARGV<1);
use CsgFunctions;
my $kBT=csg_get_property("cg.inverse.kBT");
my $max=csg_get_interaction_property("max");
my $min=csg_get_interaction_property("min");
my $delta_r=csg_get_interaction_property("step");
my $partDens=csg_get_interaction_property("inverse.particle_dens");
my $name=csg_get_interaction_property("name");
my $scale_factor=csg_get_interaction_property("inverse.post_update_options.pressure.wjk.scale","1.0");
my $pi= 3.14159265;
my $bar_to_SI = 0.06022; # 1bar=0.06022 kJ/(nm mol)
my $p_target=csg_get_interaction_property("inverse.p_target");
my $p_now=$ARGV[0];
# load current rdf
my $cur_rdf_file="${name}.dist.new";
my @r_cur;
my @rdf_cur;
my @flags_cur;
(readin_table($cur_rdf_file,@r_cur,@rdf_cur,@flags_cur)) || die "$progname: error at readin_table\n";
# calculate prefactor from rdf
my $integral=0.0;
my $x;
for(my $i=1;$i<$max/$delta_r;$i++){
$x=$i*$delta_r;
$integral+=$x*$x*$x*$delta_r*$rdf_cur[$i];
}
my $pref;
$integral += ($delta_r/2*$rdf_cur[$max/$delta_r]*$max*$max*$max);
$pref = -3*$max*($p_now-$p_target)*$bar_to_SI;
$pref /= 2*$pi*$partDens*$partDens*$integral;
# use max($pref, +-0.1kt) as prefactor
my $temp;
$temp=$pref;
$temp = -1*$temp if $temp<0;
if ($temp > 0.1*$kBT){
if ($pref >0){
$pref=0.1*$kBT;
}else{
$pref=-0.1*$kBT;
}
}
$pref=$pref*$scale_factor;
print "Pressure correction factor: A=$pref\n";
my @r;
my @pot;
my @flag;
my $outfile="$ARGV[1]";
my $comment="#$progname: p_now=$p_now, p_target=$p_target, prefactor=$pref\n";
for(my $i=$min/$delta_r;$i<=$max/$delta_r;$i++){
$r[$i]=$i*$delta_r;
$pot[$i]=$pref*(1-$r[$i]/$max);
$flag[$i]="i";
}
saveto_table($outfile,@r,@pot,@flag,$comment) || die "$progname: error at save table\n";
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