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Diff for /loncom/homework/convertjme.pl between versions 1.2 and 1.6

version 1.2, 2003/10/16 20:16:42 version 1.6, 2003/10/18 07:16:48
Line 1 Line 1
 #!/usr/bin/perl  #!/usr/bin/perl
   # The LearningOnline Network with CAPA
   # Dynamically converts JME strings into either a png or ps file.
   #
   # $Id$
   #
   # Copyright Michigan State University Board of Trustees
   #
   # This file is part of the LearningOnline Network with CAPA (LON-CAPA).
   #
   # LON-CAPA is free software; you can redistribute it and/or modify
   # it under the terms of the GNU General Public License as published by
   # the Free Software Foundation; either version 2 of the License, or
   # (at your option) any later version.
   #
   # LON-CAPA is distributed in the hope that it will be useful,
   # but WITHOUT ANY WARRANTY; without even the implied warranty of
   # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
   # GNU General Public License for more details.
   #
   # You should have received a copy of the GNU General Public License
   # along with LON-CAPA; if not, write to the Free Software
   # Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA  02111-1307  USA
   #
   # /home/httpd/html/adm/gpl.txt
   #
   # http://www.lon-capa.org/
 # Coded by Guy Ashkenazi, guy@fh.huji.ac.il  # Coded by Guy Ashkenazi, guy@fh.huji.ac.il
 # Based on the work of Peter Ertl, peter.ertl@pharma.novartis.com  # Based on the work of Peter Ertl, peter.ertl@pharma.novartis.com
   
   
   
 use strict;  use strict;
 use lib '/home/httpd/lib/perl';  use lib '/home/httpd/lib/perl';
 use GD;  use GD;
   use PostScript::Simple;
 use LONCAPA::loncgi();  use LONCAPA::loncgi();
   
 if (! &LONCAPA::loncgi::check_cookie_and_load_env()) {  if (! &LONCAPA::loncgi::check_cookie_and_load_env()) {
Line 30  sub unescape { Line 58  sub unescape {
   
 # read the width and the JME string from the cgi query  # read the width and the JME string from the cgi query
 my $id=$ENV{'QUERY_STRING'};  my $id=$ENV{'QUERY_STRING'};
 my @JMEstring = split(/ /,&unescape($ENV{'cgi.'.$id.'.JME'}));  
 my $width = $ENV{'cgi.'.$id.'.WIDTH'};  my $width = $ENV{'cgi.'.$id.'.WIDTH'};
 if (!$width) { $width = 200; }  if (!$width) { $width = 400; }
   my $png = $ENV{'cgi.'.$id.'.PNG'};
   my $ps = $ENV{'cgi.'.$id.'.PS'};
   
 # parse JME string  #get objects
   my ($reactants,$solution,$products)=split('>',&unescape($ENV{'cgi.'.$id.'.JME'}));
   
   my @reactant_structs=split(/\|/,$reactants);
   my @solution_structs=split(/\|/,$solution);
   my @product_structs=split(/\|/,$products);
   
   my $draw_arrow;
   if (@solution_structs || @product_structs) { $draw_arrow=1; }
   
 my $natoms= shift @JMEstring;  my @all_structs=(@reactant_structs,@solution_structs,@product_structs);
 my $nbonds= shift @JMEstring;  
 my (@name,@x,@y);  #get size of image and initialize image and globals
 for (my $i = 0; $i < $natoms; $i++) {  my ($xmin,$xmax,$ymin,$ymax,$maxName,$height,$scale) =
     @name[$i] = shift @JMEstring;      &determine_size(@all_structs);
     @x[$i] = shift @JMEstring;  
     @y[$i] = shift @JMEstring;  
   # Create a new PostScript object
   my ($im,$white,$black,$gray);
   if ($png) {
       $im = new GD::Image($width,$height); 
       $white = $im->colorAllocate(255,255,255);
       $black = $im->colorAllocate(0,0,0);
       $gray = $im->colorAllocate(200,200,200);
   #$gdAntiAliased = $im->colorAllocate(1,1,1);
       $im->setAntiAliased($black);
   } elsif ($ps) {
       $im = new PostScript::Simple(xsize => $xmax-$xmin+3+$maxName,
    ysize => $ymax-$ymin+2,
    clip => 1,
    eps => 1,
    color => 0,
    units => "cm");
 }  }
   
 my (@atomA,@atomB,@bondType);  my %valence = ("C",4,"N",3,"P",3,"O",2,"S",2);
 for (my $i = 0; $i < $nbonds; $i++) {  my %font_width = (" ",250,"+",564,"-",500,"0",500,"1",500,"2",500,"3",500,"4",500,"5",500,"6",500,"7",500,"8",500,"9",500,"A",722,"B",667,"C",667,"D",722,"E",611,"F",556,"G",722,"H",722,"I",333,"J",389,"K",722,"L",611,"M",889,"N",722,"O",722,"P",556,"Q",722,"R",667,"S",556,"T",611,"U",722,"V",722,"W",944,"X",722,"Y",722,"Z",611,"a",444,"b",500,"c",444,"d",500,"e",444,"f",333,"g",500,"h",500,"i",278,"j",278,"k",500,"l",278,"m",778,"n",500,"o",500,"p",500,"q",500,"r",333,"s",389,"t",278,"u",500,"v",500,"w",722,"x",500,"y",500,"z",444);
     @atomA[$i] = (shift @JMEstring)-1;  my $font = '/usr/share/fonts/default/Type1/n021003l.pfb';
     @atomB[$i] = (shift @JMEstring)-1;  my $pointsize = 20;
     @bondType[$i] = shift @JMEstring;  my ($ptsize,@bounds);
   if ($png) {
       @bounds = GD::Image->stringTTF($black,$font,100,0,0,0,"H");
       $ptsize = 100*0.662*$pointsize*(2.54/72)*$scale/(@bounds[3]-@bounds[5]);
   }
   
   #set bond sizes
   my $doubleWidth;
   my $tripleWidth;
   if ($png) {
       $doubleWidth = 0.10*$scale;
       $tripleWidth = 0.15*$scale;
   } elsif ($ps) {
       $doubleWidth = 0.10;
       $tripleWidth = 0.15;
 }  }
   
 # Find border and move lower left corner to (1.5,1.0)  
   
 my $xmin = my $xmax = @x[0];  foreach my $struct (@all_structs) {
 my $ymin = my $ymax = $y[0];  
 my $maxName = 0;      my (@name,@x,@y,@atomA,@atomB,@bondType,$natoms,$nbonds);
       &parse_struct($struct,\@name,\@x,\@y,\@atomA,\@atomB,\@bondType);
 for (my $i = 1; $i < $natoms; $i++) {      $natoms=scalar(@x);
     $xmax = @x[$i] if (@x[$i] > $xmax);      $nbonds=scalar(@bondType);
     $xmin = @x[$i] if (@x[$i] < $xmin);  
     $ymax = @y[$i] if (@y[$i] > $ymax);      for (my $i = 0; $i < $natoms; $i++) {
     $ymin = @y[$i] if (@y[$i] < $ymin);   @x[$i] += (1.5+$maxName/2-$xmin);
     @name[$i] =~ /(\@{1,2})?(\w+)([\+|\-])?(\d)?/;   if ($png) {  @x[$i] *= $scale; }
     $maxName = length $2 if (length $2 > $maxName);   @y[$i] += (1.0-$ymin);
 }   if ($png) { @y[$i] *= $scale; }
 $maxName = ($maxName-3 < 0) ? 0 : $maxName-3;      }
 my $scale = $width / ($xmax-$xmin+3+$maxName);  
 my $height = $scale * ($ymax-$ymin+2);  
   
 for (my $i = 0; $i < $natoms; $i++) {  
     @x[$i] += (1.5+$maxName/2-$xmin);  
     @x[$i] *= $scale;  
     @y[$i] += (1.0-$ymin);  
     @y[$i] *= $scale;  
 }  
   
 # Count bonds  # Count bonds
   
 my @bonds = map {0} 0..$natoms-1;      my @bonds = map {0} 0..$natoms-1;
 my @adjacent = map {0} 0..$natoms-1;      my @adjacent = map {0} 0..$natoms-1;
 my @bondsx = map {0} 0..$natoms-1;      my @bondsx = map {0} 0..$natoms-1;
 my @bondsy = map {0} 0..$natoms-1;      my @bondsy = map {0} 0..$natoms-1;
 for (my $i = 0; $i < $nbonds; $i++) {      for (my $i = 0; $i < $nbonds; $i++) {
     @bonds[@atomA[$i]] += (@bondType[$i]>0) ? @bondType[$i] : 1;   @bonds[@atomA[$i]] += (@bondType[$i]>0) ? @bondType[$i] : 1;
     @bonds[@atomB[$i]] += (@bondType[$i]>0) ? @bondType[$i] : 1;   @bonds[@atomB[$i]] += (@bondType[$i]>0) ? @bondType[$i] : 1;
   
     @adjacent[@atomA[$i]]++;   @adjacent[@atomA[$i]]++;
     @adjacent[@atomB[$i]]++;   @adjacent[@atomB[$i]]++;
           
     @bondsx[@atomA[$i]] += @x[@atomB[$i]] - @x[@atomA[$i]];   @bondsx[@atomA[$i]] += @x[@atomB[$i]] - @x[@atomA[$i]];
     @bondsy[@atomA[$i]] += @y[@atomB[$i]] - @y[@atomA[$i]];   @bondsy[@atomA[$i]] += @y[@atomB[$i]] - @y[@atomA[$i]];
     @bondsx[@atomB[$i]] += @x[@atomA[$i]] - @x[@atomB[$i]];   @bondsx[@atomB[$i]] += @x[@atomA[$i]] - @x[@atomB[$i]];
     @bondsy[@atomB[$i]] += @y[@atomA[$i]] - @y[@atomB[$i]];   @bondsy[@atomB[$i]] += @y[@atomA[$i]] - @y[@atomB[$i]];
 }      }
   
 # Create a new PostScript object  
 my $im = new GD::Image($width,$height);   
 my $white = $im->colorAllocate(255,255,255);  
 my $black = $im->colorAllocate(0,0,0);  
 my $gray = $im->colorAllocate(200,200,200);  
 #$gdAntiAliased = $im->colorAllocate(1,1,1);  
 $im->setAntiAliased($black);  
   
 # Draw bonds  # Draw bonds
 my $doubleWidth = 0.10*$scale;      for (my $i = 0; $i < $nbonds; $i++) {
 my $tripleWidth = 0.15*$scale;   my $xa = @x[@atomA[$i]];
    my $ya = @y[@atomA[$i]];
 for (my $i = 0; $i < $nbonds; $i++) {   my $xb = @x[@atomB[$i]];
     my $xa = @x[@atomA[$i]];   my $yb = @y[@atomB[$i]];
     my $ya = @y[@atomA[$i]];  
     my $xb = @x[@atomB[$i]];   my ($sina,$cosa,$dx,$dy);
     my $yb = @y[@atomB[$i]];   if (@bondType[$i] != 1) {
       $dx = $xb-$xa;
     my ($sina,$cosa,$dx,$dy);      $dy = $yb-$ya;
     if (@bondType[$i] != 1) {      my $dd = sqrt($dx*$dx + $dy*$dy);
         $dx = $xb-$xa;      $sina=$dy/$dd;
  $dy = $yb-$ya;      $cosa=$dx/$dd;
         my $dd = sqrt($dx*$dx + $dy*$dy);   }
         $sina=$dy/$dd;   if    (@bondType[$i] == -2) {
         $cosa=$dx/$dd;      for (my $t = 0; $t <= 1; $t += 0.1) {
     }   my $xab = $xa + $t*$dx; 
     if    (@bondType[$i] == -2) {   my $yab = $ya + $t*$dy; 
  for (my $t = 0; $t <= 1; $t += 0.1) {   my $xperp = $tripleWidth*$sina*$t;
     my $xab = $xa + $t*$dx;    my $yperp = $tripleWidth*$cosa*$t;
     my $yab = $ya + $t*$dy;    if ($png) {
     my $xperp = $tripleWidth*$sina*$t;      $im->line($xab+$xperp,$height-($yab-$yperp),
     my $yperp = $tripleWidth*$cosa*$t;        $xab-$xperp,$height-($yab+$yperp),
     $im->line($xab+$xperp,$height-($yab-$yperp),        gdAntiAliased);
       $xab-$xperp,$height-($yab+$yperp),   } elsif ($ps) {
       gdAntiAliased);      $im->line($xab+$xperp,$yab-$yperp,$xab-$xperp,$yab+$yperp);
  }   }
     }      }
     elsif (@bondType[$i] == -1) {   }
  my $xperp = $tripleWidth*$sina;   elsif (@bondType[$i] == -1) {
  my $yperp = $tripleWidth*$cosa;      my $xperp = $tripleWidth*$sina;
  my $poly = new GD::Polygon;      my $yperp = $tripleWidth*$cosa;
  $poly->addPt($xa,$height-$ya);      if ($png) {
  $poly->addPt($xb+$xperp,$height-($yb-$yperp));   my $poly = new GD::Polygon;
  $poly->addPt($xb-$xperp,$height-($yb+$yperp));   $poly->addPt($xa,$height-$ya);
  $im->filledPolygon($poly,$black);   $poly->addPt($xb+$xperp,$height-($yb-$yperp));
     }   $poly->addPt($xb-$xperp,$height-($yb+$yperp));
     elsif (@bondType[$i] == 1) {   $im->filledPolygon($poly,$black);
  $im->line($xa,$height-$ya,$xb,$height-$yb,gdAntiAliased);      } elsif ($ps) {
     }   $im->polygon({filled=>1},
     elsif (@bondType[$i] == 2 &&       $xa,$ya,
    ((@adjacent[@atomA[$i]] == 1 && @adjacent[@atomB[$i]] > 2)||       $xb+$xperp,$yb-$yperp,
     (@adjacent[@atomB[$i]] == 1 && @adjacent[@atomA[$i]] > 2))) {       $xb-$xperp,$yb+$yperp);
  # centered bond      }
  my $xperp = $doubleWidth*$sina;   }
  my $yperp = $doubleWidth*$cosa;   elsif (@bondType[$i] == 1) {
  $im->line($xa+$xperp,$height-($ya-$yperp),      if ($png) {
   $xb+$xperp,$height-($yb-$yperp),   $im->line($xa,$height-$ya,$xb,$height-$yb,gdAntiAliased);
   gdAntiAliased);      } elsif ($ps) {
  $im->line($xa-$xperp,$height-($ya+$yperp),   $im->line($xa,$ya,$xb,$yb);
   $xb-$xperp,$height-($yb+$yperp),      }
   gdAntiAliased);   }
     }   elsif (@bondType[$i] == 2 &&
     elsif (@bondType[$i] == 2) {         ((@adjacent[@atomA[$i]] == 1 && @adjacent[@atomB[$i]] > 2)||
  my $xperp = 2*$doubleWidth*$sina;   (@adjacent[@atomB[$i]] == 1 && @adjacent[@atomA[$i]] > 2))) {
  my $yperp = 2*$doubleWidth*$cosa;      # centered bond
  $im->line($xa,$height-$ya,$xb,$height-$yb,gdAntiAliased);      my $xperp = $doubleWidth*$sina;
  $im->line($xa+0.1*$dx-$xperp,$height-($ya+0.1*$dy+$yperp),      my $yperp = $doubleWidth*$cosa;
   $xb-0.1*$dx-$xperp,$height-($yb-0.1*$dy+$yperp),      if ($png) {
   gdAntiAliased);   $im->line($xa+$xperp,$height-($ya-$yperp),
     }    $xb+$xperp,$height-($yb-$yperp),
     elsif (@bondType[$i] == 3) {    gdAntiAliased);
  my $xperp = $tripleWidth*$sina;   $im->line($xa-$xperp,$height-($ya+$yperp),
  my $yperp = $tripleWidth*$cosa;    $xb-$xperp,$height-($yb+$yperp),
  $im->line($xa,$height-$ya,$xb,$height-$yb,gdAntiAliased);    gdAntiAliased);
  $im->line($xa+$xperp,$height-($ya-$yperp),      } elsif ($ps) {
   $xb+$xperp,$height-($yb-$yperp),   $im->line($xa+$xperp,$ya-$yperp,$xb+$xperp,$yb-$yperp);
   gdAntiAliased);   $im->line($xa-$xperp,$ya+$yperp,$xb-$xperp,$yb+$yperp);
  $im->line($xa-$xperp,$height-($ya+$yperp),      }
   $xb-$xperp,$height-($yb+$yperp),   }
   gdAntiAliased);   elsif (@bondType[$i] == 2) {
     }         my $xperp = 2*$doubleWidth*$sina;
 }      my $yperp = 2*$doubleWidth*$cosa;
       if ($png) {
    $im->line($xa,$height-$ya,$xb,$height-$yb,gdAntiAliased);
    $im->line($xa+0.1*$dx-$xperp,$height-($ya+0.1*$dy+$yperp),
     $xb-0.1*$dx-$xperp,$height-($yb-0.1*$dy+$yperp),
     gdAntiAliased);
       } elsif ($ps) {
    $im->line($xa,$ya,$xb,$yb);
    $im->line($xa+0.1*$dx-$xperp,$ya+0.1*$dy+$yperp,
     $xb-0.1*$dx-$xperp,$yb-0.1*$dy+$yperp);
       }
    }
    elsif (@bondType[$i] == 3) {
       my $xperp = $tripleWidth*$sina;
       my $yperp = $tripleWidth*$cosa;
       if ($png) {
    $im->line($xa,$height-$ya,$xb,$height-$yb,gdAntiAliased);
    $im->line($xa+$xperp,$height-($ya-$yperp),
     $xb+$xperp,$height-($yb-$yperp),
     gdAntiAliased);
    $im->line($xa-$xperp,$height-($ya+$yperp),
     $xb-$xperp,$height-($yb+$yperp),
     gdAntiAliased);
       } elsif ($ps) {
    $im->line($xa,$ya,$xb,$yb);
    $im->line($xa+$xperp,$ya-$yperp,$xb+$xperp,$yb-$yperp);
    $im->line($xa-$xperp,$ya+$yperp,$xb-$xperp,$yb+$yperp);
       }
    }   
       }
   
 # Write labels  # Write labels
   
 my %valence = ("C",4,"N",3,"P",3,"O",2,"S",2);      for (my $i = 0; $i < $natoms; $i++) {
    my ($formula,$sign,$charge) =
 my $font = '/usr/share/fonts/default/Type1/n021003l.pfb';      (@name[$i] =~ /(\w+)([\+|\-])?(\d)?/);
 my $pointsize = 20;   if ($png) {
 my @bounds = GD::Image->stringTTF($black,$font,100,0,0,0,"H");      $sign = "&#8211;" if ($sign eq "-");  # replace by n-dash
 my $ptsize = 100*0.662*$pointsize*(2.54/72)*$scale/(@bounds[3]-@bounds[5]);   }
    if ($formula ne "C" || $sign ne ""||
 for (my $i = 0; $i < $natoms; $i++) {      @adjacent[$i] < 2 || (@adjacent[$i] == 2 && @bonds[$i] == 4)) {
     my ($formula,$sign,$charge) =      # don't show C, unless charged, terminal, or linear
  (@name[$i] =~ /(\w+)([\+|\-])?(\d)?/);      my $nH = 0;
     $sign = "&#8211;" if ($sign eq "-");  # replace by n-dash      if (exists $valence{$formula}) {
        $nH = $valence{$formula} - @bonds[$i];
     if ($formula ne "C" || $sign ne ""||   $nH += (($charge eq "")? 1 : $charge) if ($sign eq "+");
  @adjacent[$i] < 2 || (@adjacent[$i] == 2 && @bonds[$i] == 4)) {   $nH -= (($charge eq "")? 1 : $charge) if ($sign eq "-");
  # don't show C, unless charged, terminal, or linear      }
  my $nH = 0;      $formula .= "H" if ($nH > 0);
  if (exists $valence{$formula}) {      $formula .= $nH if ($nH > 1);
     $nH = $valence{$formula} - @bonds[$i];      my @formula = $formula=~ /[A-Z][a-z]?\d*/g;
     $nH += (($charge eq "")? 1 : $charge) if ($sign eq "+");      
     $nH -= (($charge eq "")? 1 : $charge) if ($sign eq "-");      my $PI = 3.1415;
  }      my $bondAngle;
  $formula .= "H" if ($nH > 0);      if (abs(@bondsy[$i]) < 0.01 && abs(@bondsx[$i]) < 0.01) {
  $formula .= $nH if ($nH > 1);   $bondAngle = -$PI;
  my @formula = $formula=~ /[A-Z][a-z]?\d*/g;  
   
  my $PI = 3.1415;  
  my $bondAngle;  
  if (abs(@bondsy[$i]) < 0.01 && abs(@bondsx[$i]) < 0.01) {  
     $bondAngle = -$PI;  
  }  
  else {  
     $bondAngle = atan2(@bondsy[$i],@bondsx[$i]);  
  }  
   
  my $direction;  
  if (@adjacent[$i] < 2) {  
     $direction = (@bondsx[$i] < 0.01) ? "r" : "l";  
  }  
  else {  
     if  ($bondAngle >= -$PI/4 && $bondAngle <= $PI/4) {  
  $direction = "l";  
     }      }
     elsif ($bondAngle > $PI/4 && $bondAngle < 3*$PI/4) {      else {
  $direction = "d";   $bondAngle = atan2(@bondsy[$i],@bondsx[$i]);
     }      }
     elsif ($bondAngle < -$PI/4 && $bondAngle > -3*$PI/4) {  
  $direction = "u";      my $direction;
       if (@adjacent[$i] < 2) {
    $direction = (@bondsx[$i] < 0.01) ? "r" : "l";
     }      }
     else {      else {
  $direction = "r";   if  ($bondAngle >= -$PI/4 && $bondAngle <= $PI/4) {
       $direction = "l";
    }
    elsif ($bondAngle > $PI/4 && $bondAngle < 3*$PI/4) {
       $direction = "d";
    }
    elsif ($bondAngle < -$PI/4 && $bondAngle > -3*$PI/4) {
       $direction = "u";
    }
    else {
       $direction = "r";
    }
     }      }
  }  
   
  if ($direction eq "r") {  # direction = right      if ($direction eq "r") {  # direction = right
     @formula[0] =~ /([A-Z][a-z]?)(\d*)/;   @formula[0] =~ /([A-Z][a-z]?)(\d*)/;
     my $carrige = @x[$i]-stringWidth($1)/2;   my $carrige = @x[$i]-stringWidth($1)/2;
     foreach (@formula) {   foreach (@formula) {
  $_ =~ /([A-Z][a-z]?)(\d*)/;      $_ =~ /([A-Z][a-z]?)(\d*)/;
  $carrige = printElement ($1,$2,$carrige,@y[$i]);      $carrige = printElement ($1,$2,$carrige,@y[$i]);
    }
    printCharge ($sign,$charge,$carrige,@y[$i]) if ($sign ne ""); 
     }      }
     printCharge ($sign,$charge,$carrige,@y[$i]) if ($sign ne "");       elsif ($direction eq "l") {  # direction = left, reverse hydrogens
  }   @formula[0] =~ /([A-Z][a-z]?)(\d*)/;
  elsif ($direction eq "l") {  # direction = left, reverse hydrogens   my $carrige = @x[$i]+
     @formula[0] =~ /([A-Z][a-z]?)(\d*)/;      stringWidth($1)/2+stringWidth($2)-stringWidth($formula);
     my $carrige = @x[$i]+   foreach (reverse @formula) {
  stringWidth($1)/2+stringWidth($2)-stringWidth($formula);      $_ =~ /([A-Z][a-z]?)(\d*)/;
     foreach (reverse @formula) {      $carrige = printElement ($1,$2,$carrige,@y[$i]);
  $_ =~ /([A-Z][a-z]?)(\d*)/;   }
    printCharge ($sign,$charge,$carrige,@y[$i]) if ($sign ne ""); 
       }
       elsif ($direction eq "u") { # direction = up
    (shift @formula) =~ /([A-Z][a-z]?)(\d*)/;
    my $carrige = @x[$i]-stringWidth($1)/2;
  $carrige = printElement ($1,$2,$carrige,@y[$i]);   $carrige = printElement ($1,$2,$carrige,@y[$i]);
    my $y = (@formula > 0) ? @y[$i] + fm2cm(800) : @y[$i];
    $carrige =
       (@formula > 0) ? @x[$i]-stringWidth($1)/2 : $carrige;
    foreach (@formula) {
       $_ =~ /([A-Z][a-z]?)(\d*)/;
       $carrige = printElement ($1,$2,$carrige,$y);
    }
    printCharge ($sign,$charge,$carrige,$y) if ($sign ne ""); 
     }      }
     printCharge ($sign,$charge,$carrige,@y[$i]) if ($sign ne "");       else { # direction = down
  }   (shift @formula) =~ /([A-Z][a-z]?)(\d*)/;
  elsif ($direction eq "u") { # direction = up   my $carrige = @x[$i]-stringWidth($1)/2;
     (shift @formula) =~ /([A-Z][a-z]?)(\d*)/;   $carrige = printElement ($1,$2,$carrige,@y[$i]);
     my $carrige = @x[$i]-stringWidth($1)/2;   my $y = (@formula > 0) ? @y[$i] + fm2cm(-800) : @y[$i];
     $carrige = printElement ($1,$2,$carrige,@y[$i]);   $carrige =
     my $y = (@formula > 0) ? @y[$i] + fm2cm(800) : @y[$i];      (@formula > 0) ? @x[$i]-stringWidth($1)/2 : $carrige;
     $carrige =   foreach (@formula) {
  (@formula > 0) ? @x[$i]-stringWidth($1)/2 : $carrige;      $_ =~ /([A-Z][a-z]?)(\d*)/;
     foreach (@formula) {      $carrige = printElement ($1,$2,$carrige,$y);
  $_ =~ /([A-Z][a-z]?)(\d*)/;   }
  $carrige = printElement ($1,$2,$carrige,$y);   printCharge ($sign,$charge,$carrige,$y) if ($sign ne ""); 
     }  
     printCharge ($sign,$charge,$carrige,$y) if ($sign ne "");   
  }  
  else { # direction = down  
     (shift @formula) =~ /([A-Z][a-z]?)(\d*)/;  
     my $carrige = @x[$i]-stringWidth($1)/2;  
     $carrige = printElement ($1,$2,$carrige,@y[$i]);  
     my $y = (@formula > 0) ? @y[$i] + fm2cm(-800) : @y[$i];  
     $carrige =  
  (@formula > 0) ? @x[$i]-stringWidth($1)/2 : $carrige;  
     foreach (@formula) {  
  $_ =~ /([A-Z][a-z]?)(\d*)/;  
  $carrige = printElement ($1,$2,$carrige,$y);  
     }      }
     printCharge ($sign,$charge,$carrige,$y) if ($sign ne "");   
  }   }
     }      }
 }  }
   if ($png) {
 # make sure we are writing to a binary stream  # make sure we are writing to a binary stream
 binmode STDOUT;      binmode STDOUT;
   
 # Convert the image to PNG and print it on standard output  # Convert the image to PNG and print it on standard output
 print "Content-type: image/png\n\n";      print "Content-type: image/png\n\n";
 print $im->png;      print $im->png;
   } elsif ($ps) {
       my $psfile = "/home/httpd/perl/tmp/".$id.'.eps';
       $im->output($psfile);
       print "Content-type: text/html\n\n";
       print (<<HTML)
   <html>
   <body>
   Wrote eps file $psfile
   </body>
   </html>
   HTML
   }
   
 sub stringWidth {  sub stringWidth {
     my ($string) = @_;      my ($string) = @_;
     my $width = 0;      my $width = 0;
     while ($string =~ /[A-Za-z]/g) {      while ($string =~ /[A-Za-z]/g) {
  my @bounds = GD::Image->stringTTF($black,$font,$ptsize,0,0,0,$&);   if ($png) {
  $width += @bounds[2]-@bounds[0]+2;      my @bounds = GD::Image->stringTTF($black,$font,$ptsize,0,0,0,$&);
       $width += @bounds[2]-@bounds[0]+2;
    } elsif ($ps) {
       $width += $font_width{$&};
    }
     }      }
     while ($string =~ /[\d+-]/g) {      while ($string =~ /[\d+-]/g) {
  my @bounds = GD::Image->stringTTF($black,$font,0.6*$ptsize,0,0,0,$&);   if ($png) {
  $width += @bounds[2]-@bounds[0]+2;      my @bounds=GD::Image->stringTTF($black,$font,0.6*$ptsize,0,0,0,$&);
       $width += @bounds[2]-@bounds[0]+2;
    } elsif ($ps) {
       $width += 0.6*$font_width{$&};
    }
     }      }
           
     return $width;      return $width;
Line 305  sub stringWidth { Line 399  sub stringWidth {
   
 sub fm2cm {  #font metrics to cm  sub fm2cm {  #font metrics to cm
     my ($fm) = @_;      my ($fm) = @_;
     return $scale*(2.54/72)*$pointsize*$fm/1000;      if ($png) {
    return $scale*(2.54/72)*$pointsize*$fm/1000;
       } elsif ($ps) {
    return (2.54/72)*$pointsize*$fm/1000;
       }
   }
   
   sub printElement {
       if ($png) {
    return &printElement_png(@_);
       } elsif ($ps) {
    return &printElement_ps(@_);
       }
 }  }
   
 sub printElement {  #element symbol + optional subscript  sub printElement_png {  #element symbol + optional subscript
     my ($element,$subscript,$x,$y) = @_;      my ($element,$subscript,$x,$y) = @_;
     my $yy = 662;      my $yy = 662;
   
Line 334  sub printElement {  #element symbol + op Line 440  sub printElement {  #element symbol + op
     $x = @bounds[2] + 1;      $x = @bounds[2] + 1;
 }  }
   
   sub printElement_ps {  #element symbol + optional subscript
       my ($element,$subscript,$x,$y) = @_;
       $height = 662;
       
       $im->setcolour("white");
       $im->box({filled=>1},
       $x+fm2cm(-30),$y+fm2cm(-$height/2-150),
       $x+fm2cm(stringWidth($element)+50),$y+fm2cm(+$height/2+150));
       $im->setcolour("black");
       $im->setfont("Times-Roman",$pointsize);
       $im->text($x,$y+fm2cm(-$height/2),$element);
       $x += fm2cm(stringWidth($element));
   
       if ($subscript ne "") {
    $im->setcolour("white");
    $im->box({filled=>1},
    $x,$y+fm2cm(-0.8*$height-45),
    $x+fm2cm(stringWidth($subscript)+50),$y+fm2cm(-0.2*$height+45));
    $im->setcolour("black");
    $im->setfont("Times-Roman",0.6*$pointsize);
    $im->text($x,$y+fm2cm(-0.8*$height),$subscript);
       }
       $x += fm2cm(stringWidth($subscript));
   }
   
 sub printCharge {  sub printCharge {
       if ($png) {
    return &printCharge_png(@_);
       } elsif ($ps) {
    return &printCharge_ps(@_);
       }
   }
   
   sub printCharge_png {
     my ($sign,$charge,$x,$y) = @_;      my ($sign,$charge,$x,$y) = @_;
     my $yy = 662;      my $yy = 662;
   
Line 351  sub printCharge { Line 490  sub printCharge {
     $x = @bounds[2] + 1;      $x = @bounds[2] + 1;
 }  }
   
   sub printCharge_ps {
       my ($sign,$charge,$x,$y) = @_;
       $height = 662;
   
       $charge = "" if ($charge == 1);
       $charge .= $sign;
       
       $im->setcolour("white");
       $im->box({filled=>1},
       $x,$y+fm2cm(0.2*$height-45),
       $x+fm2cm(stringWidth($charge)+50),$y+fm2cm(0.8*$height+45));
   
       if ($sign eq "-") { # replace by n-dash
    chop $charge;
    $charge .= "\xb1";
       }
       $im->setcolour("black");
       $im->setfont("Times-Roman",0.6*$pointsize);
       $im->text($x,$y+fm2cm(0.2*$height),$charge);
       $x += fm2cm(stringWidth($charge));
   }
   
   sub determine_size {
   # Find border and move lower left corner to (1.5,1.0)
       my (@all_structs)=@_;
       my $xmin = my $ymin = 1e20;
       my $xmax = my $ymax = -1e20;
       my $maxName = 0;
       foreach my $struct (@all_structs) {
    my (@name,@x,@y,@atomA,@atomB,@bondType,$natoms,$nbonds);
    &parse_struct($struct,\@name,\@x,\@y,\@atomA,\@atomB,\@bondType);
    $natoms=scalar(@x);
    $nbonds=scalar(@bondType);
    for (my $i = 1; $i < $natoms; $i++) {
       $xmax = @x[$i] if (@x[$i] > $xmax);
       $xmin = @x[$i] if (@x[$i] < $xmin);
       $ymax = @y[$i] if (@y[$i] > $ymax);
       $ymin = @y[$i] if (@y[$i] < $ymin);
       @name[$i] =~ /(\@{1,2})?(\w+)([\+|\-])?(\d)?/;
       $maxName = length $2 if (length $2 > $maxName);
    }
    $maxName = ($maxName-3 < 0) ? 0 : $maxName-3;
       }
       my $scale = $width / ($xmax-$xmin+3+$maxName);
       my $height = $scale * ($ymax-$ymin+2);
   
       return ($xmin,$xmax,$ymin,$ymax,$maxName,$height,$scale);
   
   }
   
   sub parse_struct {
       my ($struct,$name,$x,$y,$atomA,$atomB,$bondType)=@_;
       $struct=~s/^\s*//;
       $struct=~s/\s*$//;
       my @JMEstring = split(/ +/,$struct);
   # parse JME string
       my $natoms= shift @JMEstring;
       my $nbonds= shift @JMEstring;
       for (my $i = 0; $i < $natoms; $i++) {
    $$name[$i] = shift @JMEstring;
    $$x[$i] = shift @JMEstring;
    $$y[$i] = shift @JMEstring;
       }
   
       for (my $i = 0; $i < $nbonds; $i++) {
    $$atomA[$i] = (shift @JMEstring)-1;
    $$atomB[$i] = (shift @JMEstring)-1;
    $$bondType[$i] = shift @JMEstring;
       }
   }
   
Removed from v.1.2  
changed lines
  Added in v.1.6

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