applications/utilities/affineScale.in

#!@PERLINTERP@ -w

# program that scales an OOPSE .in or .eor file to a new volume

# author    = "Chris Fennell 
# version   = "$Revision: 1.4 $"
# date      = "$Date: 2006-09-01 19:22:06 $"
# copyright = "Copyright (c) 2006 by the University of Notre Dame"
# license   = "OOPSE"


use Getopt::Std;

# some variables to get things going
$startSnap = 0;
$startFrame = 0;
$startStunts = 0;

# get our options
getopts('hv', \%opts);

# if we don't have a filename, drop to -h
$opts{h} = 'true' if $#ARGV != 1;

# our option output 
if ($opts{h}){
  print "affineScale: performs an affine transform on an OOPSE .in or .eor\n";
  print "\tand writes to a new file named [file name].scale\n\n";
  print "usage: affineScale [-hv] [file name] [new volume (Ang^3)]\n\n";
  print "  -h : show this message\n";
  die   "  -v : more verbose output\n";
}

# set some variables to be used in the code
$fileName = $ARGV[0];
$newVolume = $ARGV[1];

# some crazy input checking
if ($newVolume =~ /^[0-9]/){
} else {
  die "\t[new volume] value ($newVolume) is not a valid number\n\tPlease choose a non-negative numeric value for [new volume]\n";
}

# split up the name to obtain an output filename
@names = split('\.', $fileName);
$names[$#names] = 'scale';
$outName = join('.',@names);

open(STATFILE, "./$fileName") || die "\tError: can't find file $fileName\n";
open (SCALEFILE, ">./$outName") || die "\tError: can't open $outName";

while (<STATFILE>){
  $startSnap = 0 if /\/Snapshot/;
  $startFrame = 0 if /\/FrameData/;
  $startStunts = 0 if /\/StuntDoubles/;

  if ($startSnap == 1){
    if ($startFrame == 1){
      if (/Hmat/){
        @line = split;
        
        chop $line[2];
        chop $line[8];
        $oldVolume = $line[2]*$line[8]*$line[14];
        
        $scale = ($newVolume/$oldVolume)**0.333333333333333;
        # scale the hmat vectors (only orthorhombic)
        $line[2] *= $scale;
        $line[8] *= $scale;
        $line[14] *= $scale;
        $volume = $line[2]*$line[8]*$line[14];
        
        print SCALEFILE "\t$line[0]";
        for ($i=1; $i<=$#line; $i++) {
          print SCALEFILE " $line[$i]";
          if ($i == 2 || $i == 8) {print SCALEFILE ",";}
        }
        print SCALEFILE "\n";
      } else {
        print SCALEFILE;
      }
    }
    if ($startStunts == 1){
      @line = split;
      $line[2] *= $scale;
      $line[3] *= $scale;
      $line[4] *= $scale;
      print SCALEFILE "$line[0]\t$line[1]\t";
      for ($i=2; $i<=$#line; $i++) {
        print SCALEFILE "$line[$i] ";
      }
      print SCALEFILE "\n";
    }
    if ($startFrame == 0 && $startStunts == 0) {
      print SCALEFILE;
    }
  } else {
    print SCALEFILE;
  }
  $startSnap = 1 if /Snapshot/;
  $startFrame = 1 if /FrameData/;
  $startStunts = 1 if /StuntDoubles/;
# check again since "/value" contains "value"
  $startSnap = 0 if /\/Snapshot/;
  $startFrame = 0 if /\/FrameData/;
  $startStunts = 0 if /\/StuntDoubles/;
}

print "Affine transformed configuration written to $outName\n";

if (defined($opts{v})){
  print "New Volume   : $volume\n";
  print "Old Volume   : $oldVolume\n";
  print "Scale Factor : $scale\n";
}

Revision:	2995
Committed:	Fri Sep 1 19:22:06 2006 UTC (18 years ago) by chrisfen
File size:	3004 byte(s)
Log Message:	added comment info
#	User	Rev	Content
1	gezelter	2959	#!@PERLINTERP@ -w
2
3			# program that scales an OOPSE .in or .eor file to a new volume
4
5	chrisfen	2995	# 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	gezelter	2959	use Getopt::Std;
13
14			# some variables to get things going
15	chrisfen	2993	$startSnap = 0;
16			$startFrame = 0;
17			$startStunts = 0;
18	gezelter	2959
19			# get our options
20			getopts('hv', \%opts);
21
22			# if we don't have a filename, drop to -h
23			$opts{h} = 'true' if $#ARGV != 1;
24
25			# our option output
26			if ($opts{h}){
27	chrisfen	2993	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	gezelter	2959	}
33
34			# set some variables to be used in the code
35			$fileName = $ARGV[0];
36			$newVolume = $ARGV[1];
37
38			# some crazy input checking
39			if ($newVolume =~ /^[0-9]/){
40			} else {
41	chrisfen	2993	die "\t[new volume] value ($newVolume) is not a valid number\n\tPlease choose a non-negative numeric value for [new volume]\n";
42	gezelter	2959	}
43
44			# split up the name to obtain an output filename
45			@names = split('\.', $fileName);
46			$names[$#names] = 'scale';
47			$outName = join('.',@names);
48
49			open(STATFILE, "./$fileName") \|\| die "\tError: can't find file $fileName\n";
50			open (SCALEFILE, ">./$outName") \|\| die "\tError: can't open $outName";
51
52			while (<STATFILE>){
53	chrisfen	2993	$startSnap = 0 if /\/Snapshot/;
54			$startFrame = 0 if /\/FrameData/;
55			$startStunts = 0 if /\/StuntDoubles/;
56	gezelter	2959
57	chrisfen	2993	if ($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 \|\| $i == 8) {print SCALEFILE ",";}
77			}
78			print SCALEFILE "\n";
79			} else {
80			print SCALEFILE;
81			}
82	gezelter	2959	}
83	chrisfen	2993	if ($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	gezelter	2959	}
108
109			print "Affine transformed configuration written to $outName\n";
110
111			if (defined($opts{v})){
112	chrisfen	2993	print "New Volume : $volume\n";
113			print "Old Volume : $oldVolume\n";
114			print "Scale Factor : $scale\n";
115	gezelter	2959	}
116