| 1 | #
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| 2 | eval 'exec perl $0 $*'
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| 3 | if 0;
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| 4 |
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| 5 | require QCResult;
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| 6 |
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| 7 | my $log10 = log(10.0);
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| 8 |
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| 9 | $error = 0;
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| 10 | $refmissing = 0;
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| 11 | $testmissing = 0;
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| 12 | $reffailed = 0;
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| 13 | $testfailed = 0;
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| 14 | $ntest = 0;
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| 15 |
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| 16 | if ($ARGV[0] eq "-r") {
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| 17 | shift;
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| 18 | $refdir = shift;
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| 19 | foreach $file1 (@ARGV) {
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| 20 | $file2 = $file1;
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| 21 | $file1 =~ s+run+$refdir+;
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| 22 | check($file1, $file2);
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| 23 | }
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| 24 | }
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| 25 | elsif ($ARGV[0] eq "-d") {
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| 26 | shift;
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| 27 | my $dir = $ARGV[0];
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| 28 | shift;
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| 29 | my $rundir = $ARGV[0];
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| 30 | shift;
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| 31 | opendir(DIR,"$dir");
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| 32 | my @files = sort(readdir(DIR));
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| 33 | closedir(DIR);
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| 34 | foreach $file (@files) {
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| 35 | if ($file =~ /.out$/) {
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| 36 | check("$dir/$file", "$rundir/$file");
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| 37 | }
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| 38 | }
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| 39 | }
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| 40 | else {
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| 41 | my $file1 = shift;
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| 42 | my $file2 = shift;
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| 43 |
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| 44 |
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| 45 | # for AIX, which isn't processing the {,} in the argument
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| 46 | if ($file1 =~ /(.*){(.*),(.*)}(.*)/) {
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| 47 | $file1 = "$1$2$4";
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| 48 | $file2 = "$1$3$4";
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| 49 | }
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| 50 |
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| 51 | check($file1, $file2);
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| 52 | }
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| 53 |
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| 54 | print "*************************************************\n";
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| 55 | printf "* %6d test cases total\n", $ntest;
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| 56 | printf "* %6d numerical discrepancies\n", $error;
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| 57 | printf "* %6d failed reference cases\n", $reffailed;
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| 58 | printf "* %6d missing reference cases\n", $refmissing;
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| 59 | printf "* %6d failed test cases\n", $testfailed;
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| 60 | printf "* %6d missing test cases\n", $testmissing;
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| 61 | print "*************************************************\n";
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| 62 |
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| 63 | if ($error + $testfailed + $testmissing + $reffailed + $refmissing > 0) {
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| 64 | print "CHECK FAILED\n";
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| 65 | exit 1;
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| 66 | }
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| 67 | else {
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| 68 | print "CHECK OK\n";
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| 69 | exit 0;
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| 70 | }
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| 71 |
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| 72 |
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| 73 | # Takes the name of the output file as the first argument. It must end in
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| 74 | # a .out. The QCInput file must be in the same directory and must end in a
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| 75 | # .qci. The optional second argument is the path to an output file that are
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| 76 | # to be compared to the file given by the first argument.
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| 77 | sub check {
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| 78 | my $fileout = shift;
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| 79 | my $comparefileout = shift;
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| 80 | my $file = $fileout;
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| 81 | $file =~ s/\.out$//;
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| 82 | my $filein = "$file.qci";
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| 83 |
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| 84 | my $result = new QCResult("$filein","$fileout");
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| 85 | my $ok = "failed";
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| 86 | if ($result->ok()) {
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| 87 | if ($result->inputok()) {
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| 88 | $ok = "ok";
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| 89 | }
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| 90 | else {
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| 91 | $ok = "(ok)";
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| 92 | }
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| 93 | }
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| 94 | else {
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| 95 | if (! $result->inputok()) {
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| 96 | $ok = "(failed)";
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| 97 | }
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| 98 | }
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| 99 | $ok = "missing" if (! $result->exists());
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| 100 | my $basename = $file;
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| 101 | $basename =~ s=^.*/([^/]*)$=\1=;
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| 102 |
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| 103 | if ($comparefileout eq "") {
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| 104 | $basename = "$basename:";
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| 105 | printf "%-28s %s", $basename, $ok;
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| 106 | if ($result->ok()) {
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| 107 | printf " %14.8f", $result->energy();
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| 108 | }
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| 109 | }
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| 110 | else {
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| 111 | my $comparefile = "$comparefileout";
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| 112 | $comparefile =~ s/\.out$//;
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| 113 | my $comparebasename = $comparefile;
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| 114 | $comparebasename =~ s=^.*/([^/]*)$=\1=;
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| 115 | if ($basename eq $comparebasename) {
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| 116 | $basename = "$basename:";
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| 117 | printf "%-28s %s", $basename, $ok;
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| 118 | }
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| 119 | else {
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| 120 | my $files = "$basename/$comparebasename:";
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| 121 | printf "%-35s %s", $files, $ok;
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| 122 | }
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| 123 | if (-f "$comparefile.out") {
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| 124 | my $comparefileout = "$comparefile.out";
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| 125 | my $comparefilein = "$comparefile.qci";
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| 126 | # use the input file for the reference calculation
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| 127 | # so it doesn't need to exist in both directories
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| 128 | my $cresult = new QCResult($filein,$comparefileout);
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| 129 | my $compareok = "failed";
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| 130 | $compareok = "ok" if ($cresult->ok());
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| 131 | printf " %s", $compareok;
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| 132 | if ($cresult->ok() && $result->ok()) {
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| 133 | #printf " %14.8f %14.8f", $result->energy(),$cresult->energy();
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| 134 | my $ldiff = compare_numbers($result->energy(),$cresult->energy());
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| 135 | printf " E:%2d", $ldiff;
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| 136 | flagerror() if ($ldiff <= 6);
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| 137 | if ($result->input()->gradient()
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| 138 | && ! $result->input()->optimize()) {
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| 139 | my $maxerror = compare_vecs($result->gradient(),
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| 140 | $cresult->gradient());
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| 141 | printf " Grad:%2d", $maxerror;
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| 142 | flagerror() if ($maxerror <= 6);
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| 143 | }
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| 144 | if ($result->input()->optimize()) {
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| 145 | my $maxerror = compare_vecs(
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| 146 | $result->optmolecule()->geometry(),
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| 147 | $cresult->optmolecule()->geometry());
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| 148 | printf " Geom:%2d", $maxerror;
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| 149 | flagerror() if ($maxerror <= 4);
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| 150 | }
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| 151 | if ($result->input()->frequencies()) {
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| 152 | my $maxerror = compare_vecs($result->frequencies(),
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| 153 | $cresult->frequencies());
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| 154 | printf " Freq:% 2d", $maxerror;
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| 155 | flagerror() if ($maxerror <= -2);
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| 156 | }
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| 157 | if ($result->s2norm() && $cresult->s2norm()) {
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| 158 | my $maxerror = compare_numbers($result->s2norm(),
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| 159 | $cresult->s2norm());
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| 160 | printf " S2N:%d", $maxerror;
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| 161 | flagerror() if ($maxerror <= 8);
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| 162 | }
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| 163 | if (!$cresult->degenerate() &&
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| 164 | $result->s2matrix1norm() && $cresult->s2matrix1norm()) {
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| 165 | my $maxerror = compare_numbers($result->s2matrix1norm(),
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| 166 | $cresult->s2matrix1norm());
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| 167 | printf " |S2|1:%d", $maxerror;
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| 168 | flagerror() if ($maxerror <= 8);
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| 169 | }
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| 170 | if ($result->d1mp2() && $cresult->d1mp2()) {
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| 171 | my $maxerror = compare_numbers($result->d1mp2(),
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| 172 | $cresult->d1mp2());
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| 173 | printf " D1:%d", $maxerror;
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| 174 | flagerror() if ($maxerror <= 8);
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| 175 | }
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| 176 | if ($result->d2mp1() && $cresult->d2mp1()) {
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| 177 | my $maxerror = compare_numbers($result->d2mp1(),
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| 178 | $cresult->d2mp1());
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| 179 | printf " D2:%d", $maxerror;
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| 180 | flagerror() if ($maxerror <= 8);
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| 181 | }
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| 182 | if (!$cresult->degenerate() &&
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| 183 | $result->s2matrixinfnorm() && $cresult->s2matrixinfnorm()){
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| 184 | my $maxerror = compare_numbers($result->s2matrixinfnorm(),
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| 185 | $cresult->s2matrixinfnorm());
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| 186 | printf " |S2|i:%d", $maxerror;
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| 187 | flagerror() if ($maxerror <= 8);
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| 188 | }
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| 189 | if ($result->npacharge() && $cresult->npacharge()) {
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| 190 | my $maxerror = compare_vecs($result->npacharge(),
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| 191 | $cresult->npacharge());
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| 192 | printf " NPAq:%d", $maxerror;
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| 193 | flagerror() if ($maxerror <= 5);
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| 194 | #printf "npacharge\n";
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| 195 | #print_vec($result->npacharge());
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| 196 | }
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| 197 | if ($result->npashellpop() && $cresult->npashellpop()) {
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| 198 | my $maxerror = compare_vecvecs($result->npashellpop(),
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| 199 | $cresult->npashellpop());
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| 200 | printf " NPAp:%d", $maxerror;
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| 201 | flagerror() if ($maxerror <= 5);
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| 202 | #printf "npashellpop\n";
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| 203 | #print_vecvec($result->npashellpop());
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| 204 | }
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| 205 | if (!$cresult->degenerate() &&
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| 206 | $result->s2large_coef() && $cresult->s2large_coef()) {
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| 207 | my $maxerror
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| 208 | = compare_vecs_magnitude($result->s2large_coef(),
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| 209 | $cresult->s2large_coef());
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| 210 | printf " S2L:%d", $maxerror;
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| 211 | flagerror() if ($maxerror <= 8);
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| 212 | my $n = n_nonzero_in_vec($result->s2large_coef());
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| 213 | my $xok = compare_string_vecs($result->s2large_i(),
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| 214 | $cresult->s2large_i(),$n)
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| 215 | && compare_string_vecs($result->s2large_a(),
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| 216 | $cresult->s2large_a(),$n);
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| 217 | #printf "coef\n";
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| 218 | #print_vec($result->s2large_coef());
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| 219 | #printf "i\n";
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| 220 | #print_string_vec($result->s2large_i());
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| 221 | #printf "a\n";
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| 222 | #print_string_vec($result->s2large_a());
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| 223 | if ($xok) { print " X:OK" }
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| 224 | else { print " X:*"; $error++; }
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| 225 | }
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| 226 | if (!$cresult->degenerate() &&
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| 227 | $result->d1large_coef() && $cresult->d1large_coef()) {
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| 228 | my $maxerror
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| 229 | = compare_vecs_magnitude($result->d1large_coef(),
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| 230 | $cresult->d1large_coef());
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| 231 | printf " D1L:%d", $maxerror;
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| 232 | flagerror() if ($maxerror <= 7);
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| 233 | my $n = n_nonzero_in_vec($result->d1large_coef());
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| 234 | my $xok = compare_string_vecs($result->d1large_i(),
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| 235 | $cresult->d1large_i(),$n)
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| 236 | && compare_string_vecs($result->d1large_j(),
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| 237 | $cresult->d1large_j(),$n)
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| 238 | && compare_string_vecs($result->d1large_a(),
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| 239 | $cresult->d1large_a(),$n)
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| 240 | && compare_string_vecs($result->d1large_b(),
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| 241 | $cresult->d1large_b(),$n)
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| 242 | && compare_string_vecs($result->d1large_spin(),
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| 243 | $cresult->d1large_spin(),$n);
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| 244 | if ($xok) { print " X:OK" }
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| 245 | else { print " X:*"; $error++; }
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| 246 | #printf "coef\n";
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| 247 | #print_vec($result->d1large_coef());
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| 248 | #printf "i\n";
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| 249 | #print_string_vec($result->d1large_i());
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| 250 | #printf "j\n";
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| 251 | #print_string_vec($result->d1large_j());
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| 252 | #printf "a\n";
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| 253 | #print_string_vec($result->d1large_a());
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| 254 | #printf "b\n";
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| 255 | #print_string_vec($result->d1large_b());
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| 256 | #printf "spin\n";
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| 257 | #print_string_vec($result->d1large_spin());
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| 258 | }
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| 259 | }
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| 260 | else {
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| 261 | if (($result->exists() && $cresult->exists())
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| 262 | ||($result->exists() && !$result->ok())
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| 263 | ||($cresult->exists() && !$cresult->ok())) {
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| 264 | printf " cannot compare since one calc failed";
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| 265 | }
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| 266 | if (!$result->exists()) {
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| 267 | $refmissing++;
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| 268 | }
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| 269 | elsif (!$result->ok()) {
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| 270 | $reffailed++;
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| 271 | }
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| 272 | if (!$cresult->exists()) {
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| 273 | $testmissing++;
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| 274 | }
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| 275 | elsif (!$cresult->ok()) {
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| 276 | $testfailed++;
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| 277 | }
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| 278 | }
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| 279 | }
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| 280 | else {
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| 281 | printf " missing";
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| 282 | $testmissing++;
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| 283 | }
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| 284 | }
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| 285 | $ntest++;
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| 286 | printf "\n";
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| 287 | }
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| 288 |
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| 289 | sub flagerror {
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| 290 | print "*";
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| 291 | $error++;
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| 292 | }
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| 293 |
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| 294 | sub tofilename {
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| 295 | my $raw = shift;
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| 296 | $raw =~ tr/A-Z/a-z/;
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| 297 | $raw =~ s/-//g;
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| 298 | $raw =~ s/\*/s/g;
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| 299 | $raw;
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| 300 | }
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| 301 |
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| 302 | sub compare_numbers {
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| 303 | my $num1 = shift;
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| 304 | my $num2 = shift;
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| 305 | my $diff = abs($num1-$num2);
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| 306 | my $ldiff;
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| 307 | if ($diff == 0) {
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| 308 | $ldiff = 99;
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| 309 | }
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| 310 | else {
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| 311 | $ldiff = -log($diff)/$log10;
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| 312 | }
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| 313 | $ldiff;
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| 314 | }
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| 315 |
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| 316 | # counts how many elements until we get to the first
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| 317 | # element equal to zero
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| 318 | sub n_nonzero_in_vec {
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| 319 | my $vref = shift;
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| 320 | my @v = @{$vref};
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| 321 | my $n = 0;
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| 322 | my $e1;
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| 323 | while (($e1 = shift @v1)) {
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| 324 | last if (abs($e1) < 1.0e-6);
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| 325 | $n = $n + 1;
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| 326 | }
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| 327 | $n;
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| 328 | }
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| 329 |
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| 330 | sub compare_vecs {
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| 331 | my $v1ref = shift;
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| 332 | my $v2ref = shift;
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| 333 | my @v1 = @{$v1ref};
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| 334 | my @v2 = @{$v2ref};
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| 335 | my $e1, $e2;
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| 336 | my $maxerror = 99;
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| 337 | my $nv1 = @v1;
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| 338 | my $nv2 = @v2;
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| 339 | if ($nv1 != $nv2) {
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| 340 | printf "<compare_vecs: vecs not of equal length>";
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| 341 | return -$maxerror;
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| 342 | }
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| 343 | while (($e1 = shift @v1)
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| 344 | &&($e2 = shift @v2)) {
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| 345 | my $diff = abs($e2-$e1);
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| 346 | my $ldiff;
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| 347 | if ($diff == 0) {
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| 348 | $ldiff = 99;
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| 349 | }
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| 350 | else {
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| 351 | $ldiff = -log($diff)/$log10;
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| 352 | }
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| 353 | if ($ldiff < $maxerror) { $maxerror = $ldiff; }
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| 354 | }
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| 355 | $maxerror;
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| 356 | }
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| 357 |
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| 358 | sub compare_vecs_magnitude {
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| 359 | my $v1ref = shift;
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| 360 | my $v2ref = shift;
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| 361 | my @v1 = @{$v1ref};
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| 362 | my @v2 = @{$v2ref};
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| 363 | my $e1, $e2;
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| 364 | my $maxerror = 99;
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| 365 | my $nv1 = @v1;
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| 366 | my $nv2 = @v2;
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| 367 | if ($nv1 != $nv2) {
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| 368 | printf "<compare_vecs_magnitude: vecs not of equal length>";
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| 369 | return -$maxerror;
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| 370 | }
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| 371 | while (($e1 = shift @v1)
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| 372 | &&($e2 = shift @v2)) {
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| 373 | my $diff = abs(abs($e2)-abs($e1));
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| 374 | my $ldiff;
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| 375 | if ($diff == 0) {
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| 376 | $ldiff = 99;
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| 377 | }
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| 378 | else {
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| 379 | $ldiff = -log($diff)/$log10;
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| 380 | }
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| 381 | if ($ldiff < $maxerror) { $maxerror = $ldiff; }
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| 382 | }
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| 383 | $maxerror;
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| 384 | }
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| 385 |
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| 386 | sub compare_vecvecs {
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| 387 | my $v1ref = shift;
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| 388 | my $v2ref = shift;
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| 389 | my @v1 = @{$v1ref};
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| 390 | my @v2 = @{$v2ref};
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| 391 | my $e1, $e2;
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| 392 | my $maxerror = 99;
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| 393 | my $nv1 = @v1;
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| 394 | my $nv2 = @v2;
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| 395 | if ($nv1 != $nv2) {
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| 396 | printf "<compare_vecvecs: vecs not of equal length>";
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| 397 | return -$maxerror;
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| 398 | }
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| 399 | while (($e1 = shift @v1)
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| 400 | &&($e2 = shift @v2)) {
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| 401 | my $diff = abs($e2-$e1);
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| 402 | my $ldiff = compare_vecs($e1,$e2);
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| 403 | if ($ldiff < $maxerror) { $maxerror = $ldiff; }
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| 404 | }
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| 405 | $maxerror;
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| 406 | }
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| 407 |
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| 408 | # returns 1 if the vecs are identical for as many elements
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| 409 | # are given in the third argument
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| 410 | sub compare_string_vecs {
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| 411 | my $v1ref = shift;
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| 412 | my $v2ref = shift;
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| 413 | my $n = shift;
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| 414 | my @v1 = @{$v1ref};
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| 415 | my @v2 = @{$v2ref};
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| 416 | my $nv1 = @v1;
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| 417 | my $nv2 = @v2;
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| 418 | if ($nv1 != $nv2) {
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| 419 | printf "<compare_vecs: vecs not of equal length>";
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| 420 | return 0;
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| 421 | }
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| 422 | my $e1, $e2;
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| 423 | my $i = 0;
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| 424 | while (($e1 = shift @v1)
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| 425 | &&($e2 = shift @v2) && $i < $n) {
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| 426 | if ($e1 ne $e2) { return 0; }
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| 427 | $i = $i + 1;
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| 428 | }
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| 429 | 1;
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| 430 | }
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| 431 |
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| 432 | sub print_vec {
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| 433 | my $v1ref = shift;
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| 434 | my @v1 = @{$v1ref};
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| 435 | my $e1;
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| 436 | while ($e1 = shift @v1) {
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| 437 | printf " %12.8f\n", $e1;
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| 438 | }
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| 439 | }
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| 440 |
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| 441 | sub print_vecvec {
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| 442 | my $v1ref = shift;
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| 443 | my @v1 = @{$v1ref};
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| 444 | my $e1;
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| 445 | while ($e1 = shift @v1) {
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| 446 | my @v2 = @{$e1};
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| 447 | my $e2;
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| 448 | while ($e2 = shift @v2) {
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| 449 | printf " %12.8f", $e2;
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| 450 | }
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| 451 | printf "\n";
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| 452 | }
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|---|
| 453 | }
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| 454 |
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| 455 | sub print_string_vec {
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| 456 | my $v1ref = shift;
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|---|
| 457 | my @v1 = @{$v1ref};
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| 458 | my $e1;
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|---|
| 459 | while ($e1 = shift @v1) {
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| 460 | printf " %s\n", $e1;
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| 461 | }
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|---|
| 462 | }
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|---|
