| 6 |
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use Getopt::Std; |
| 7 |
|
|
| 8 |
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# some variables to get things going |
| 9 |
< |
$line1 = 1; |
| 10 |
< |
$line2 = 0; |
| 9 |
> |
$startSnap = 0; |
| 10 |
> |
$startFrame = 0; |
| 11 |
> |
$startStunts = 0; |
| 12 |
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|
| 13 |
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# get our options |
| 14 |
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getopts('hv', \%opts); |
| 18 |
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|
| 19 |
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# our option output |
| 20 |
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if ($opts{h}){ |
| 21 |
< |
print "affineScale: performs an affine transform on an OOPSE .in or .eor\n"; |
| 22 |
< |
print "\tand writes to a new file named [file name].scale\n\n"; |
| 23 |
< |
print "usage: affineScale [-hv] [file name] [new volume (Ang^3)]\n\n"; |
| 24 |
< |
print " -h : show this message\n"; |
| 25 |
< |
die " -v : more verbose output\n"; |
| 21 |
> |
print "affineScale: performs an affine transform on an OOPSE .in or .eor\n"; |
| 22 |
> |
print "\tand writes to a new file named [file name].scale\n\n"; |
| 23 |
> |
print "usage: affineScale [-hv] [file name] [new volume (Ang^3)]\n\n"; |
| 24 |
> |
print " -h : show this message\n"; |
| 25 |
> |
die " -v : more verbose output\n"; |
| 26 |
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} |
| 27 |
|
|
| 28 |
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# set some variables to be used in the code |
| 32 |
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# some crazy input checking |
| 33 |
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if ($newVolume =~ /^[0-9]/){ |
| 34 |
|
} else { |
| 35 |
< |
die "\t[new volume] value ($newVolume) is not a valid number\n\tPlease choose a non-negative numeric value for [new volume]\n"; |
| 35 |
> |
die "\t[new volume] value ($newVolume) is not a valid number\n\tPlease choose a non-negative numeric value for [new volume]\n"; |
| 36 |
|
} |
| 37 |
|
|
| 38 |
|
# split up the name to obtain an output filename |
| 44 |
|
open (SCALEFILE, ">./$outName") || die "\tError: can't open $outName"; |
| 45 |
|
|
| 46 |
|
while (<STATFILE>){ |
| 47 |
< |
if ($line1 == 1){ |
| 48 |
< |
print SCALEFILE; |
| 49 |
< |
$line1 = 0; |
| 49 |
< |
$line2 = 1; |
| 47 |
> |
$startSnap = 0 if /\/Snapshot/; |
| 48 |
> |
$startFrame = 0 if /\/FrameData/; |
| 49 |
> |
$startStunts = 0 if /\/StuntDoubles/; |
| 50 |
|
|
| 51 |
< |
} elsif ($line2 == 1){ |
| 52 |
< |
@line = split; |
| 53 |
< |
chop $line[9]; |
| 54 |
< |
$oldVolume = $line[1]*$line[5]*$line[9]; |
| 55 |
< |
|
| 56 |
< |
$scale = ($newVolume/$oldVolume)**0.333333333333333; |
| 57 |
< |
# scale the hmat vectors (only orthorhombic) |
| 58 |
< |
$line[1] *= $scale; |
| 59 |
< |
$line[5] *= $scale; |
| 60 |
< |
$line[9] *= $scale; |
| 61 |
< |
$volume = $line[1]*$line[5]*$line[9]; |
| 62 |
< |
|
| 63 |
< |
print SCALEFILE "$line[0]"; |
| 64 |
< |
for ($i=1; $i<=$#line; $i++) { |
| 65 |
< |
print SCALEFILE "\t$line[$i]"; |
| 66 |
< |
if ($i == 9) {print SCALEFILE ";";} |
| 67 |
< |
} |
| 68 |
< |
print SCALEFILE "\n"; |
| 69 |
< |
$line2 = 0; |
| 70 |
< |
|
| 71 |
< |
} else { |
| 72 |
< |
@line = split /\s+/; |
| 73 |
< |
$line[1] *= $scale; |
| 74 |
< |
$line[2] *= $scale; |
| 75 |
< |
$line[3] *= $scale; |
| 76 |
< |
print SCALEFILE "$line[0]"; |
| 77 |
< |
for ($i=1; $i<=$#line; $i++) { |
| 78 |
< |
print SCALEFILE "\t$line[$i]"; |
| 79 |
< |
} |
| 80 |
< |
print SCALEFILE "\n"; |
| 51 |
> |
if ($startSnap == 1){ |
| 52 |
> |
if ($startFrame == 1){ |
| 53 |
> |
if (/Hmat/){ |
| 54 |
> |
@line = split; |
| 55 |
> |
|
| 56 |
> |
chop $line[2]; |
| 57 |
> |
chop $line[8]; |
| 58 |
> |
$oldVolume = $line[2]*$line[8]*$line[14]; |
| 59 |
> |
|
| 60 |
> |
$scale = ($newVolume/$oldVolume)**0.333333333333333; |
| 61 |
> |
# scale the hmat vectors (only orthorhombic) |
| 62 |
> |
$line[2] *= $scale; |
| 63 |
> |
$line[8] *= $scale; |
| 64 |
> |
$line[14] *= $scale; |
| 65 |
> |
$volume = $line[2]*$line[8]*$line[14]; |
| 66 |
> |
|
| 67 |
> |
print SCALEFILE "\t$line[0]"; |
| 68 |
> |
for ($i=1; $i<=$#line; $i++) { |
| 69 |
> |
print SCALEFILE " $line[$i]"; |
| 70 |
> |
if ($i == 2 || $i == 8) {print SCALEFILE ",";} |
| 71 |
> |
} |
| 72 |
> |
print SCALEFILE "\n"; |
| 73 |
> |
} else { |
| 74 |
> |
print SCALEFILE; |
| 75 |
> |
} |
| 76 |
|
} |
| 77 |
+ |
if ($startStunts == 1){ |
| 78 |
+ |
@line = split; |
| 79 |
+ |
$line[2] *= $scale; |
| 80 |
+ |
$line[3] *= $scale; |
| 81 |
+ |
$line[4] *= $scale; |
| 82 |
+ |
print SCALEFILE "$line[0]\t$line[1]\t"; |
| 83 |
+ |
for ($i=2; $i<=$#line; $i++) { |
| 84 |
+ |
print SCALEFILE "$line[$i] "; |
| 85 |
+ |
} |
| 86 |
+ |
print SCALEFILE "\n"; |
| 87 |
+ |
} |
| 88 |
+ |
if ($startFrame == 0 && $startStunts == 0) { |
| 89 |
+ |
print SCALEFILE; |
| 90 |
+ |
} |
| 91 |
+ |
} else { |
| 92 |
+ |
print SCALEFILE; |
| 93 |
+ |
} |
| 94 |
+ |
$startSnap = 1 if /Snapshot/; |
| 95 |
+ |
$startFrame = 1 if /FrameData/; |
| 96 |
+ |
$startStunts = 1 if /StuntDoubles/; |
| 97 |
+ |
# check again since "/value" contains "value" |
| 98 |
+ |
$startSnap = 0 if /\/Snapshot/; |
| 99 |
+ |
$startFrame = 0 if /\/FrameData/; |
| 100 |
+ |
$startStunts = 0 if /\/StuntDoubles/; |
| 101 |
|
} |
| 102 |
|
|
| 103 |
|
print "Affine transformed configuration written to $outName\n"; |
| 104 |
|
|
| 105 |
|
if (defined($opts{v})){ |
| 106 |
< |
print "New Volume : $volume\n"; |
| 107 |
< |
print "Old Volume : $oldVolume\n"; |
| 108 |
< |
print "Scale Factor : $scale\n"; |
| 106 |
> |
print "New Volume : $volume\n"; |
| 107 |
> |
print "Old Volume : $oldVolume\n"; |
| 108 |
> |
print "Scale Factor : $scale\n"; |
| 109 |
|
} |
| 110 |
|
|
