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Comparing trunk/OOPSE-4/src/applications/utilities/affineScale.in (file contents):
Revision 2963 by gezelter, Wed Jul 26 21:45:05 2006 UTC vs.
Revision 2995 by chrisfen, Fri Sep 1 19:22:06 2006 UTC

# Line 1 | Line 1
1   #!@PERLINTERP@ -w
2  
3   # program that scales an OOPSE .in or .eor file to a new volume
4 – # written by Chris Fennell
4  
5 + # author    = "Chris Fennell
6 + # version   = "$Revision: 1.4 $"
7 + # date      = "$Date: 2006-09-01 19:22:06 $"
8 + # copyright = "Copyright (c) 2006 by the University of Notre Dame"
9 + # license   = "OOPSE"
10 +
11 +
12   use Getopt::Std;
13  
14   # some variables to get things going
15 < $line1 = 1;
16 < $line2 = 0;
15 > $startSnap = 0;
16 > $startFrame = 0;
17 > $startStunts = 0;
18  
19   # get our options
20   getopts('hv', \%opts);
# Line 17 | Line 24 | if ($opts{h}){
24  
25   # our option output
26   if ($opts{h}){
27 <    print "affineScale: performs an affine transform on an OOPSE .in or .eor\n";
28 <    print "\tand writes to a new file named [file name].scale\n\n";
29 <    print "usage: affineScale [-hv] [file name] [new volume (Ang^3)]\n\n";
30 <    print "  -h : show this message\n";
31 <    die   "  -v : more verbose output\n";
27 >  print "affineScale: performs an affine transform on an OOPSE .in or .eor\n";
28 >  print "\tand writes to a new file named [file name].scale\n\n";
29 >  print "usage: affineScale [-hv] [file name] [new volume (Ang^3)]\n\n";
30 >  print "  -h : show this message\n";
31 >  die   "  -v : more verbose output\n";
32   }
33  
34   # set some variables to be used in the code
# Line 31 | Line 38 | if ($newVolume =~ /^[0-9]/){
38   # some crazy input checking
39   if ($newVolume =~ /^[0-9]/){
40   } else {
41 <    die "\t[new volume] value ($newVolume) is not a valid number\n\tPlease choose a non-negative numeric value for [new volume]\n";
41 >  die "\t[new volume] value ($newVolume) is not a valid number\n\tPlease choose a non-negative numeric value for [new volume]\n";
42   }
43  
44   # split up the name to obtain an output filename
# Line 43 | Line 50 | while (<STATFILE>){
50   open (SCALEFILE, ">./$outName") || die "\tError: can't open $outName";
51  
52   while (<STATFILE>){
53 <    if ($line1 == 1){
54 <        print SCALEFILE;
55 <        $line1 = 0;
49 <        $line2 = 1;
53 >  $startSnap = 0 if /\/Snapshot/;
54 >  $startFrame = 0 if /\/FrameData/;
55 >  $startStunts = 0 if /\/StuntDoubles/;
56  
57 <    } elsif ($line2 == 1){
58 <        @line = split;
59 <        chop $line[9];
60 <        $oldVolume = $line[1]*$line[5]*$line[9];
61 <
62 <        $scale = ($newVolume/$oldVolume)**0.333333333333333;
63 < # scale the hmat vectors (only orthorhombic)
64 <        $line[1] *= $scale;
65 <        $line[5] *= $scale;
66 <        $line[9] *= $scale;
67 <        $volume = $line[1]*$line[5]*$line[9];
68 <
69 <        print SCALEFILE "$line[0]";
70 <        for ($i=1; $i<=$#line; $i++) {
71 <            print SCALEFILE "\t$line[$i]";
72 <            if ($i == 9) {print SCALEFILE ";";}
73 <        }
74 <        print SCALEFILE "\n";
75 <        $line2 = 0;
76 <
77 <    } else {
78 <        @line = split /\s+/;
79 <        $line[1] *= $scale;
80 <        $line[2] *= $scale;
81 <        $line[3] *= $scale;
76 <        print SCALEFILE "$line[0]";
77 <        for ($i=1; $i<=$#line; $i++) {
78 <            print SCALEFILE "\t$line[$i]";
79 <        }
80 <        print SCALEFILE "\n";
57 >  if ($startSnap == 1){
58 >    if ($startFrame == 1){
59 >      if (/Hmat/){
60 >        @line = split;
61 >        
62 >        chop $line[2];
63 >        chop $line[8];
64 >        $oldVolume = $line[2]*$line[8]*$line[14];
65 >        
66 >        $scale = ($newVolume/$oldVolume)**0.333333333333333;
67 >        # scale the hmat vectors (only orthorhombic)
68 >        $line[2] *= $scale;
69 >        $line[8] *= $scale;
70 >        $line[14] *= $scale;
71 >        $volume = $line[2]*$line[8]*$line[14];
72 >        
73 >        print SCALEFILE "\t$line[0]";
74 >        for ($i=1; $i<=$#line; $i++) {
75 >          print SCALEFILE " $line[$i]";
76 >          if ($i == 2 || $i == 8) {print SCALEFILE ",";}
77 >        }
78 >        print SCALEFILE "\n";
79 >      } else {
80 >        print SCALEFILE;
81 >      }
82      }
83 +    if ($startStunts == 1){
84 +      @line = split;
85 +      $line[2] *= $scale;
86 +      $line[3] *= $scale;
87 +      $line[4] *= $scale;
88 +      print SCALEFILE "$line[0]\t$line[1]\t";
89 +      for ($i=2; $i<=$#line; $i++) {
90 +        print SCALEFILE "$line[$i] ";
91 +      }
92 +      print SCALEFILE "\n";
93 +    }
94 +    if ($startFrame == 0 && $startStunts == 0) {
95 +      print SCALEFILE;
96 +    }
97 +  } else {
98 +    print SCALEFILE;
99 +  }
100 +  $startSnap = 1 if /Snapshot/;
101 +  $startFrame = 1 if /FrameData/;
102 +  $startStunts = 1 if /StuntDoubles/;
103 + # check again since "/value" contains "value"
104 +  $startSnap = 0 if /\/Snapshot/;
105 +  $startFrame = 0 if /\/FrameData/;
106 +  $startStunts = 0 if /\/StuntDoubles/;
107   }
108  
109   print "Affine transformed configuration written to $outName\n";
110  
111   if (defined($opts{v})){
112 <    print "New Volume   : $volume\n";
113 <    print "Old Volume   : $oldVolume\n";
114 <    print "Scale Factor : $scale\n";
112 >  print "New Volume   : $volume\n";
113 >  print "Old Volume   : $oldVolume\n";
114 >  print "Scale Factor : $scale\n";
115   }
116  

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