/usr/share/votca/scripts/inverse/simplex_downhill_processor.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 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 | #! /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%
Changes a simplex state according to the current state using the Nelder–Mead method or downhill simplex algorithm.
Usage: $progname current_state new_state
EOF
exit 0;
}
die "2 parameter are necessary\n" if ($#ARGV<1);
use CsgSimplex;
my $alpha=1; #Reflection constant
my $gamma=2; #Expansion constant
my $rho=0.5; #Contraction constant
my $sigma=0.5; #Reduction constant
my @simplex_table;
my $state;
my $comments;
my $parameter_names="not in state file";
(readin_simplex_state($ARGV[0],$state,@simplex_table,$comments,$parameter_names)) || die "$progname: error at readin_simplex_table\n";
print "We are in state $state with parameters ($parameter_names):\n";
for (my $i=0;$i<=$#simplex_table;$i++){
print "@{$simplex_table[$i]}\n";
}
my $highest=get_convergence_value(@simplex_table,"highest");
my $second_highest=get_convergence_value(@simplex_table,"second");
my $lowest=get_convergence_value(@simplex_table,"lowest");
my $try=get_convergence_value(@simplex_table,"try");
print "values: $highest (highest), $second_highest (2nd highest), $lowest (lowest), $try (try)\n";
my $next_state;
if ($state eq "Initialization") {
replace_parameter_flag(@simplex_table,"try","complete");
$next_state="Reflection";
} elsif ($state eq "Reflection") {
if ($try < $lowest) {
$next_state="Expansion";
#we need to remember this value
replace_parameter_flag(@simplex_table,"try","tryold");
} elsif ( $try > $second_highest ) {
$next_state="Contraction";
if ($try > $highest ) {
remove_parameter_set(@simplex_table,"try");
} else {
replace_parameter_flag(@simplex_table,"try","complete");
remove_parameter_set(@simplex_table,"highest");
}
} else { #$try is between $lowest and $second_highest
$next_state="Reflection";
replace_parameter_flag(@simplex_table,"try","complete");
remove_parameter_set(@simplex_table,"highest");
}
} elsif ($state eq "Expansion") {
$next_state="Reflection";
my $tryold=get_convergence_value(@simplex_table,"tryold");
if ($try < $tryold) { #tryold is the reflection point from before
remove_parameter_set(@simplex_table,"tryold");
replace_parameter_flag(@simplex_table,"try","complete");
remove_parameter_set(@simplex_table,"highest");
} else {
remove_parameter_set(@simplex_table,"try");
replace_parameter_flag(@simplex_table,"tryold","complete");
remove_parameter_set(@simplex_table,"highest");
}
} elsif ($state eq "Contraction") {
if ($try < $highest) {
replace_parameter_flag(@simplex_table,"try","complete");
remove_parameter_set(@simplex_table,"highest");
$next_state="Reflection";
} else {
$next_state="Reduction";
remove_parameter_set(@simplex_table,"try");
}
} elsif ($state eq "Reduction") {
replace_parameter_flag(@simplex_table,"try","complete");
$next_state="Reflection";
}else {
die "$progname: Unknown state '$state'\n";
}
if ($next_state eq "Reflection") {
sort_simplex_table(@simplex_table);
my @center_parameter=calc_parameter_center(@simplex_table);
my @highest_parameter=@{$simplex_table[$#simplex_table]};
my @try_paramter=linop_parameter(@center_parameter,$alpha,@center_parameter,@highest_parameter);
push(@simplex_table,\@try_paramter);
} elsif ($next_state eq "Expansion") {
my @tryold_parameter=remove_parameter_set(@simplex_table,"tryold"); #this should not go into the center
sort_simplex_table(@simplex_table);
my @center_parameter=calc_parameter_center(@simplex_table);
my @highest_parameter=@{$simplex_table[$#simplex_table]};
my @try_paramter=linop_parameter(@center_parameter,$gamma,@center_parameter,@highest_parameter);
push(@simplex_table,\@try_paramter,\@tryold_parameter);
} elsif ($next_state eq "Contraction") {
sort_simplex_table(@simplex_table);
my @center_parameter=calc_parameter_center(@simplex_table);
my @highest_parameter=@{$simplex_table[$#simplex_table]};
my @try_paramter=linop_parameter(@highest_parameter,$rho,@center_parameter,@highest_parameter);
push(@simplex_table,\@try_paramter);
} elsif ($next_state eq "Reduction") {
sort_simplex_table(@simplex_table);
my @lowest_parameter=@{$simplex_table[0]};
for (my $i=1; $i<=$#simplex_table;$i++) {
my @try_paramter=linop_parameter(@lowest_parameter,$sigma,@{$simplex_table[$i]},@lowest_parameter);
$simplex_table[$i]=\@try_paramter;
}
}else {
die "$progname: Unknown state '$next_state'\n";
}
print "Preparing $next_state with parameters ($parameter_names):\n";
for (my $i=0;$i<=$#simplex_table;$i++){
print "@{$simplex_table[$i]}\n";
}
(saveto_simplex_state($ARGV[1],$next_state,@simplex_table,$comments)) || die "$progname: error at readin_simplex_table\n";
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