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
|
#! /usr/bin/env -S perl -w
#
# Copyright 2016 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 applies a switching function to the end of the table to switch it smoothly to zero by y = y*cos( pi*(x-x_switch)/(2*(x_end-x_switch)) )
Usage: $progname infile outfile <x_switch>
EOF
exit 0;
}
die "3 parameters are necessary\n" if ($#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 $outfile="$ARGV[1]";
my @pot;
my $a = $ARGV[2];
# TODO: think about addition rules
# now I did it like that to always maintain interval of interest in all potentials
# find end
my $last;
for ($last=$#r_cur;$last>0;$last--) {
last if($flag_cur[$last] eq "i");
}
use constant {
PI => 4 * atan2(1,1)
};
for (my $i=0;$i<=$#r_cur;$i++){
$pot[$i]=$pot_cur[$i];
if($flag_cur[$i] eq "i") {
if($r_cur[$i]>$a) {
$pot[$i] = $pot_cur[$i] * cos(PI*($r_cur[$i]-$a)/(2.0*($r_cur[$last]-$a)))
}
}
}
saveto_table($outfile,@r_cur,@pot,@flag_cur) || die "$progname: error at save table\n";
|
