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gezelter |
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#!@PERLINTERP@ -w |
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# program that scales an OOPSE .in or .eor file to a new volume |
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# written by Chris Fennell |
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use Getopt::Std; |
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# some variables to get things going |
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$line1 = 1; |
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$line2 = 0; |
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# get our options |
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getopts('hv', \%opts); |
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# if we don't have a filename, drop to -h |
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$opts{h} = 'true' if $#ARGV != 1; |
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# our option output |
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if ($opts{h}){ |
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print "affineScale: performs an affine transform on an OOPSE .in or .eor\n"; |
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print "\tand writes to a new file named [file name].scale\n\n"; |
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print "usage: average [-hv] [file name] [new volume (Ang^3)]\n\n"; |
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print " -h : show this message\n"; |
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die " -v : more verbose output\n"; |
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} |
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# set some variables to be used in the code |
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$fileName = $ARGV[0]; |
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$newVolume = $ARGV[1]; |
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# some crazy input checking |
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if ($newVolume =~ /^[0-9]/){ |
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} else { |
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die "\t[new volume] value ($newVolume) is not a valid number\n\tPlease choose a non-negative numeric value for [new volume]\n"; |
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} |
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# split up the name to obtain an output filename |
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@names = split('\.', $fileName); |
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$names[$#names] = 'scale'; |
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$outName = join('.',@names); |
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open(STATFILE, "./$fileName") || die "\tError: can't find file $fileName\n"; |
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open (SCALEFILE, ">./$outName") || die "\tError: can't open $outName"; |
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while (<STATFILE>){ |
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if ($line1 == 1){ |
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print SCALEFILE; |
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$line1 = 0; |
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$line2 = 1; |
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} elsif ($line2 == 1){ |
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@line = split; |
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chop $line[9]; |
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$oldVolume = $line[1]*$line[5]*$line[9]; |
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$scale = ($newVolume/$oldVolume)**0.333333333333333; |
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# scale the hmat vectors (only orthorhombic) |
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$line[1] *= $scale; |
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$line[5] *= $scale; |
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$line[9] *= $scale; |
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$volume = $line[1]*$line[5]*$line[9]; |
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print SCALEFILE "$line[0]"; |
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for ($i=1; $i<=$#line; $i++) { |
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print SCALEFILE "\t$line[$i]"; |
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if ($i == 9) {print SCALEFILE ";";} |
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} |
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print SCALEFILE "\n"; |
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$line2 = 0; |
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} else { |
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@line = split /\s+/; |
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$line[1] *= $scale; |
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$line[2] *= $scale; |
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$line[3] *= $scale; |
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print SCALEFILE "$line[0]"; |
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for ($i=1; $i<=$#line; $i++) { |
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print SCALEFILE "\t$line[$i]"; |
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} |
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print SCALEFILE "\n"; |
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} |
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} |
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print "Affine transformed configuration written to $outName\n"; |
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if (defined($opts{v})){ |
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print "New Volume : $volume\n"; |
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print "Old Volume : $oldVolume\n"; |
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print "Scale Factor : $scale\n"; |
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} |
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