applications/utilities/affineScale.in

#!@PERLINTERP@ -w

# program that scales an OOPSE .in or .eor file to a new volume
# written by Chris Fennell

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:	2993
Committed:	Fri Sep 1 18:29:19 2006 UTC (18 years ago) by chrisfen
File size:	2832 byte(s)
Log Message:	modified affineScale to work with the new OOPSE files
#	User	Rev	Content
1	gezelter	2959	#!@PERLINTERP@ -w
2
3			# program that scales an OOPSE .in or .eor file to a new volume
4			# written by Chris Fennell
5
6			use Getopt::Std;
7
8			# some variables to get things going
9	chrisfen	2993	$startSnap = 0;
10			$startFrame = 0;
11			$startStunts = 0;
12	gezelter	2959
13			# get our options
14			getopts('hv', \%opts);
15
16			# if we don't have a filename, drop to -h
17			$opts{h} = 'true' if $#ARGV != 1;
18
19			# our option output
20			if ($opts{h}){
21	chrisfen	2993	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	gezelter	2959	}
27
28			# set some variables to be used in the code
29			$fileName = $ARGV[0];
30			$newVolume = $ARGV[1];
31
32			# some crazy input checking
33			if ($newVolume =~ /^[0-9]/){
34			} else {
35	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";
36	gezelter	2959	}
37
38			# split up the name to obtain an output filename
39			@names = split('\.', $fileName);
40			$names[$#names] = 'scale';
41			$outName = join('.',@names);
42
43			open(STATFILE, "./$fileName") \|\| die "\tError: can't find file $fileName\n";
44			open (SCALEFILE, ">./$outName") \|\| die "\tError: can't open $outName";
45
46			while (<STATFILE>){
47	chrisfen	2993	$startSnap = 0 if /\/Snapshot/;
48			$startFrame = 0 if /\/FrameData/;
49			$startStunts = 0 if /\/StuntDoubles/;
50	gezelter	2959
51	chrisfen	2993	if ($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 \|\| $i == 8) {print SCALEFILE ",";}
71			}
72			print SCALEFILE "\n";
73			} else {
74			print SCALEFILE;
75			}
76	gezelter	2959	}
77	chrisfen	2993	if ($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	gezelter	2959	}
102
103			print "Affine transformed configuration written to $outName\n";
104
105			if (defined($opts{v})){
106	chrisfen	2993	print "New Volume : $volume\n";
107			print "Old Volume : $oldVolume\n";
108			print "Scale Factor : $scale\n";
109	gezelter	2959	}
110