--- loncom/homework/convertjme.pl 2003/10/18 07:16:48 1.6 +++ loncom/homework/convertjme.pl 2003/10/20 16:14:08 1.7 @@ -2,7 +2,7 @@ # The LearningOnline Network with CAPA # Dynamically converts JME strings into either a png or ps file. # -# $Id: convertjme.pl,v 1.6 2003/10/18 07:16:48 albertel Exp $ +# $Id: convertjme.pl,v 1.7 2003/10/20 16:14:08 albertel Exp $ # # Copyright Michigan State University Board of Trustees # @@ -36,8 +36,9 @@ use GD; use PostScript::Simple; use LONCAPA::loncgi(); -if (! &LONCAPA::loncgi::check_cookie_and_load_env()) { - print < @@ -47,7 +48,8 @@ Your cookie information is incorrect. END - exit; + exit; + } } sub unescape { @@ -57,38 +59,70 @@ sub unescape { } # read the width and the JME string from the cgi query -my $id=$ENV{'QUERY_STRING'}; -my $width = $ENV{'cgi.'.$id.'.WIDTH'}; -if (!$width) { $width = 400; } -my $png = $ENV{'cgi.'.$id.'.PNG'}; -my $ps = $ENV{'cgi.'.$id.'.PS'}; +my ($id,$width,$ps,$png,@JMEstring); +if ($loncapa) { + $id=$ENV{'QUERY_STRING'}; + $width = $ENV{'cgi.'.$id.'.WIDTH'}; + if (!$width) { $width = 400; } + $png = $ENV{'cgi.'.$id.'.PNG'}; + $ps = $ENV{'cgi.'.$id.'.PS'}; + @JMEstring=&unescape($ENV{'cgi.'.$id.'.JME'}); +} else { + my @JMEstring = @ARGV; + $width = shift @JMEstring; + $png = 1; + $ps = 1; +} #get objects -my ($reactants,$solution,$products)=split('>',&unescape($ENV{'cgi.'.$id.'.JME'})); +my ($reactants,$modulators,$products)=split('>',$JMEstring[0]); my @reactant_structs=split(/\|/,$reactants); -my @solution_structs=split(/\|/,$solution); +my @modulator_structs=split(/\|/,$modulators); my @product_structs=split(/\|/,$products); -my $draw_arrow; -if (@solution_structs || @product_structs) { $draw_arrow=1; } -my @all_structs=(@reactant_structs,@solution_structs,@product_structs); + +my @all_structs=(@reactant_structs,@modulator_structs,@product_structs); #get size of image and initialize image and globals my ($xmin,$xmax,$ymin,$ymax,$maxName,$height,$scale) = &determine_size(@all_structs); +my $draw_arrow; +if (@modulator_structs || @product_structs) { $draw_arrow=1; } +my ($arrow_x1,$arrow_x2,$arrow_y) = (-1e20,1e20,0); +if ($draw_arrow) { + foreach my $struct (@reactant_structs) { + my @bounds = &determine_size($struct); + if ($arrow_x1 < $bounds[1]) { + $arrow_x1 = $bounds[1]; + $arrow_y = ($bounds[2] + $bounds[3]) / 2; + } + } + foreach my $struct (@product_structs) { + my @bounds = &determine_size($struct); + $arrow_x2 = $bounds[0] if ($arrow_x2 > $bounds[0]); + } + + $arrow_x1 += (1.5+$maxName/2-$xmin); + $arrow_x1 *= $scale; + $arrow_x2 += (1.5+$maxName/2-$xmin); + $arrow_x2 *= $scale; + $arrow_y += (1.0-$ymin); + $arrow_y *= $scale; +} # Create a new PostScript object my ($im,$white,$black,$gray); +my $gdAntiAliased; if ($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); + $gdAntiAliased = $im->colorAllocate(1,1,1); + # $im->setAntiAliased($black); } elsif ($ps) { $im = new PostScript::Simple(xsize => $xmax-$xmin+3+$maxName, ysize => $ymax-$ymin+2, @@ -111,12 +145,32 @@ if ($png) { #set bond sizes my $doubleWidth; my $tripleWidth; -if ($png) { - $doubleWidth = 0.10*$scale; - $tripleWidth = 0.15*$scale; -} elsif ($ps) { - $doubleWidth = 0.10; - $tripleWidth = 0.15; +$doubleWidth = 0.10*$scale; +$tripleWidth = 0.15*$scale; + +# Draw arrow + +if ($draw_arrow) { + my $dx = $arrow_x2 - $arrow_x1; + if ($png) { + $im->line($arrow_x1+0.25*$dx,$height-$arrow_y, + $arrow_x2-0.25*$dx,$height-$arrow_y, + $gdAntiAliased); + $im->line($arrow_x2-0.25*$dx,$height-$arrow_y, + $arrow_x2-0.25*$dx-fm2cm(500),$height-$arrow_y-fm2cm(300), + $gdAntiAliased); + $im->line($arrow_x2-0.25*$dx,$height-$arrow_y, + $arrow_x2-0.25*$dx-fm2cm(500),$height-$arrow_y+fm2cm(300), + $gdAntiAliased); + + } elsif ($ps) { + $im->line($arrow_x1+0.25*$dx,$arrow_y, + $arrow_x2-0.25*$dx,$arrow_y); + $im->line($arrow_x2-0.25*$dx,$arrow_y, + $arrow_x2-0.25*$dx-fm2cm(500),$arrow_y-fm2cm(250)); + $im->line($arrow_x2-0.25*$dx,$arrow_y, + $arrow_x2-0.25*$dx-fm2cm(500),$arrow_y+fm2cm(250)); + } } @@ -127,13 +181,15 @@ foreach my $struct (@all_structs) { $natoms=scalar(@x); $nbonds=scalar(@bondType); +# Scale and move lower left corner to (1.5,1.0) + for (my $i = 0; $i < $natoms; $i++) { - @x[$i] += (1.5+$maxName/2-$xmin); - if ($png) { @x[$i] *= $scale; } - @y[$i] += (1.0-$ymin); - if ($png) { @y[$i] *= $scale; } + $x[$i] += (1.5+$maxName/2-$xmin); + $x[$i] *= $scale; + $y[$i] += (1.0-$ymin); + $y[$i] *= $scale; } - + # Count bonds my @bonds = map {0} 0..$natoms-1; @@ -141,34 +197,34 @@ foreach my $struct (@all_structs) { my @bondsx = map {0} 0..$natoms-1; my @bondsy = map {0} 0..$natoms-1; for (my $i = 0; $i < $nbonds; $i++) { - @bonds[@atomA[$i]] += (@bondType[$i]>0) ? @bondType[$i] : 1; - @bonds[@atomB[$i]] += (@bondType[$i]>0) ? @bondType[$i] : 1; + $bonds[$atomA[$i]] += ($bondType[$i]>0) ? $bondType[$i] : 1; + $bonds[$atomB[$i]] += ($bondType[$i]>0) ? $bondType[$i] : 1; - @adjacent[@atomA[$i]]++; - @adjacent[@atomB[$i]]++; + $adjacent[$atomA[$i]]++; + $adjacent[$atomB[$i]]++; - @bondsx[@atomA[$i]] += @x[@atomB[$i]] - @x[@atomA[$i]]; - @bondsy[@atomA[$i]] += @y[@atomB[$i]] - @y[@atomA[$i]]; - @bondsx[@atomB[$i]] += @x[@atomA[$i]] - @x[@atomB[$i]]; - @bondsy[@atomB[$i]] += @y[@atomA[$i]] - @y[@atomB[$i]]; + $bondsx[$atomA[$i]] += $x[$atomB[$i]] - $x[$atomA[$i]]; + $bondsy[$atomA[$i]] += $y[$atomB[$i]] - $y[$atomA[$i]]; + $bondsx[$atomB[$i]] += $x[$atomA[$i]] - $x[$atomB[$i]]; + $bondsy[$atomB[$i]] += $y[$atomA[$i]] - $y[$atomB[$i]]; } # Draw bonds for (my $i = 0; $i < $nbonds; $i++) { - my $xa = @x[@atomA[$i]]; - my $ya = @y[@atomA[$i]]; - my $xb = @x[@atomB[$i]]; - my $yb = @y[@atomB[$i]]; + my $xa = $x[$atomA[$i]]; + my $ya = $y[$atomA[$i]]; + my $xb = $x[$atomB[$i]]; + my $yb = $y[$atomB[$i]]; my ($sina,$cosa,$dx,$dy); - if (@bondType[$i] != 1) { + if ($bondType[$i] != 1) { $dx = $xb-$xa; $dy = $yb-$ya; my $dd = sqrt($dx*$dx + $dy*$dy); $sina=$dy/$dd; $cosa=$dx/$dd; } - if (@bondType[$i] == -2) { + if ($bondType[$i] == -2) { for (my $t = 0; $t <= 1; $t += 0.1) { my $xab = $xa + $t*$dx; my $yab = $ya + $t*$dy; @@ -177,13 +233,13 @@ foreach my $struct (@all_structs) { if ($png) { $im->line($xab+$xperp,$height-($yab-$yperp), $xab-$xperp,$height-($yab+$yperp), - gdAntiAliased); + $gdAntiAliased); } elsif ($ps) { $im->line($xab+$xperp,$yab-$yperp,$xab-$xperp,$yab+$yperp); } } } - elsif (@bondType[$i] == -1) { + elsif ($bondType[$i] == -1) { my $xperp = $tripleWidth*$sina; my $yperp = $tripleWidth*$cosa; if ($png) { @@ -199,56 +255,56 @@ foreach my $struct (@all_structs) { $xb-$xperp,$yb+$yperp); } } - elsif (@bondType[$i] == 1) { + elsif ($bondType[$i] == 1) { if ($png) { - $im->line($xa,$height-$ya,$xb,$height-$yb,gdAntiAliased); + $im->line($xa,$height-$ya,$xb,$height-$yb,$gdAntiAliased); } elsif ($ps) { $im->line($xa,$ya,$xb,$yb); } } - elsif (@bondType[$i] == 2 && - ((@adjacent[@atomA[$i]] == 1 && @adjacent[@atomB[$i]] > 2)|| - (@adjacent[@atomB[$i]] == 1 && @adjacent[@atomA[$i]] > 2))) { + elsif ($bondType[$i] == 2 && + (($adjacent[$atomA[$i]] == 1 && $adjacent[$atomB[$i]] > 2)|| + ($adjacent[$atomB[$i]] == 1 && $adjacent[$atomA[$i]] > 2))) { # centered bond my $xperp = $doubleWidth*$sina; my $yperp = $doubleWidth*$cosa; if ($png) { $im->line($xa+$xperp,$height-($ya-$yperp), $xb+$xperp,$height-($yb-$yperp), - gdAntiAliased); + $gdAntiAliased); $im->line($xa-$xperp,$height-($ya+$yperp), $xb-$xperp,$height-($yb+$yperp), - gdAntiAliased); + $gdAntiAliased); } elsif ($ps) { $im->line($xa+$xperp,$ya-$yperp,$xb+$xperp,$yb-$yperp); $im->line($xa-$xperp,$ya+$yperp,$xb-$xperp,$yb+$yperp); } } - elsif (@bondType[$i] == 2) { + 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,$height-$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); + $gdAntiAliased); } elsif ($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[$i] == 3) { + elsif ($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,$height-$ya,$xb,$height-$yb,$gdAntiAliased); $im->line($xa+$xperp,$height-($ya-$yperp), $xb+$xperp,$height-($yb-$yperp), - gdAntiAliased); + $gdAntiAliased); $im->line($xa-$xperp,$height-($ya+$yperp), $xb-$xperp,$height-($yb+$yperp), - gdAntiAliased); + $gdAntiAliased); } elsif ($ps) { $im->line($xa,$ya,$xb,$yb); $im->line($xa+$xperp,$ya-$yperp,$xb+$xperp,$yb-$yperp); @@ -261,16 +317,16 @@ foreach my $struct (@all_structs) { for (my $i = 0; $i < $natoms; $i++) { my ($formula,$sign,$charge) = - (@name[$i] =~ /(\w+)([\+|\-])?(\d)?/); + ($name[$i] =~ /(\w+)([\+|\-])?(\d)?/); if ($png) { $sign = "–" if ($sign eq "-"); # replace by n-dash } if ($formula ne "C" || $sign ne ""|| - @adjacent[$i] < 2 || (@adjacent[$i] == 2 && @bonds[$i] == 4)) { + $adjacent[$i] < 2 || ($adjacent[$i] == 2 && $bonds[$i] == 4)) { # don't show C, unless charged, terminal, or linear my $nH = 0; if (exists $valence{$formula}) { - $nH = $valence{$formula} - @bonds[$i]; + $nH = $valence{$formula} - $bonds[$i]; $nH += (($charge eq "")? 1 : $charge) if ($sign eq "+"); $nH -= (($charge eq "")? 1 : $charge) if ($sign eq "-"); } @@ -280,16 +336,16 @@ foreach my $struct (@all_structs) { my $PI = 3.1415; my $bondAngle; - if (abs(@bondsy[$i]) < 0.01 && abs(@bondsx[$i]) < 0.01) { + if (abs($bondsy[$i]) < 0.01 && abs($bondsx[$i]) < 0.01) { $bondAngle = -$PI; } else { - $bondAngle = atan2(@bondsy[$i],@bondsx[$i]); + $bondAngle = atan2($bondsy[$i],$bondsx[$i]); } my $direction; - if (@adjacent[$i] < 2) { - $direction = (@bondsx[$i] < 0.01) ? "r" : "l"; + if ($adjacent[$i] < 2) { + $direction = ($bondsx[$i] < 0.01) ? "r" : "l"; } else { if ($bondAngle >= -$PI/4 && $bondAngle <= $PI/4) { @@ -307,31 +363,31 @@ foreach my $struct (@all_structs) { } if ($direction eq "r") { # direction = right - @formula[0] =~ /([A-Z][a-z]?)(\d*)/; - my $carrige = @x[$i]-stringWidth($1)/2; + $formula[0] =~ /([A-Z][a-z]?)(\d*)/; + my $carrige = $x[$i]-stringWidth($1)/2; foreach (@formula) { $_ =~ /([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*)/; - my $carrige = @x[$i]+ + $formula[0] =~ /([A-Z][a-z]?)(\d*)/; + my $carrige = $x[$i]+ stringWidth($1)/2+stringWidth($2)-stringWidth($formula); foreach (reverse @formula) { $_ =~ /([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 "u") { # direction = up (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]; + 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; + (@formula > 0) ? $x[$i]-stringWidth($1)/2 : $carrige; foreach (@formula) { $_ =~ /([A-Z][a-z]?)(\d*)/; $carrige = printElement ($1,$2,$carrige,$y); @@ -340,11 +396,11 @@ foreach my $struct (@all_structs) { } 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]; + 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; + (@formula > 0) ? $x[$i]-stringWidth($1)/2 : $carrige; foreach (@formula) { $_ =~ /([A-Z][a-z]?)(\d*)/; $carrige = printElement ($1,$2,$carrige,$y); @@ -354,24 +410,36 @@ foreach my $struct (@all_structs) { } } } -if ($png) { + +if ($loncapa) { + if ($png) { # make sure we are writing to a binary stream - binmode STDOUT; + binmode STDOUT; # Convert the image to PNG and print it on standard output - print "Content-type: image/png\n\n"; - print $im->png; -} elsif ($ps) { - my $psfile = "/home/httpd/perl/tmp/".$id.'.eps'; - $im->output($psfile); - print "Content-type: text/html\n\n"; - print (< - -Wrote eps file $psfile - - + print "Content-type: image/png\n\n"; + print $im->png; + } elsif ($ps) { + my $psfile = "/home/httpd/perl/tmp/".$id.'.eps'; + $im->output($psfile); + print "Content-type: text/html\n\n"; + print (< + + Wrote eps file $psfile + + HTML + } +} else { + if ($png) { +# make sure we are writing to a binary stream + binmode STDOUT; +# Convert the image to PNG and print it on standard output + print $im->png; + } elsif ($ps) { + $im->output("file.ps"); + } } sub stringWidth { @@ -380,17 +448,17 @@ sub stringWidth { while ($string =~ /[A-Za-z]/g) { if ($png) { my @bounds = GD::Image->stringTTF($black,$font,$ptsize,0,0,0,$&); - $width += @bounds[2]-@bounds[0]+2; + $width += $bounds[2]-$bounds[0]+2; } elsif ($ps) { - $width += $font_width{$&}; + $width += fm2cm($font_width{$&}); } } while ($string =~ /[\d+-]/g) { if ($png) { my @bounds=GD::Image->stringTTF($black,$font,0.6*$ptsize,0,0,0,$&); - $width += @bounds[2]-@bounds[0]+2; + $width += $bounds[2]-$bounds[0]+2; } elsif ($ps) { - $width += 0.6*$font_width{$&}; + $width += fm2cm(0.6*$font_width{$&}); } } @@ -399,11 +467,7 @@ sub stringWidth { sub fm2cm { #font metrics to cm my ($fm) = @_; - if ($png) { - return $scale*(2.54/72)*$pointsize*$fm/1000; - } elsif ($ps) { - return (2.54/72)*$pointsize*$fm/1000; - } + return $scale*(2.54/72)*$pointsize*$fm/1000; } sub printElement { @@ -421,48 +485,48 @@ sub printElement_png { #element symbol my @bounds = GD::Image->stringTTF($black,$font,$ptsize,0, $x,$height-($y+fm2cm(-$yy/2)),$element); $im->filledRectangle( - @bounds[6]-1,@bounds[7]-fm2cm(135), - @bounds[2]+1,@bounds[3]+fm2cm(135),$white); + $bounds[6]-1,$bounds[7]-fm2cm(135), + $bounds[2]+1,$bounds[3]+fm2cm(135),$white); $im->stringTTF($black,$font,$ptsize,0, $x,$height-($y+fm2cm(-$yy/2)),$element); - $x = @bounds[2] + 1; + $x = $bounds[2] + 1; if ($subscript ne "") { @bounds = GD::Image->stringTTF($black,$font,0.6*$ptsize,0, $x,$height-($y+fm2cm(-0.8*$yy)),$subscript); $im->filledRectangle( - @bounds[6]-1,@bounds[7]-fm2cm(45), - @bounds[2]+1,@bounds[3]+fm2cm(45),$white); + $bounds[6]-1,$bounds[7]-fm2cm(45), + $bounds[2]+1,$bounds[3]+fm2cm(45),$white); $im->stringTTF($black,$font,0.6*$ptsize,0, $x,$height-($y+fm2cm(-0.8*$yy)),$subscript); } - $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)); + $x+stringWidth($element)+fm2cm(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)); + $x += stringWidth($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)); + $x+stringWidth($subscript)+fm2cm(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)); + $x += stringWidth($subscript); } sub printCharge { @@ -483,11 +547,11 @@ sub printCharge_png { my @bounds = GD::Image->stringTTF($black,$font,0.6*$ptsize,0, $x,$height-($y+fm2cm(0.2*$yy)),$charge); $im->filledRectangle( - @bounds[6]-1,@bounds[7]-fm2cm(45), - @bounds[2]+1,@bounds[3]+fm2cm(45),$white); + $bounds[6]-1,$bounds[7]-fm2cm(45), + $bounds[2]+1,$bounds[3]+fm2cm(45),$white); $im->stringTTF($black,$font,0.6*$ptsize,0,$x,$height-($y+fm2cm(0.2*$yy)),$charge); - $x = @bounds[2] + 1; + $x = $bounds[2] + 1; } sub printCharge_ps { @@ -500,7 +564,7 @@ sub printCharge_ps { $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)); + $x+stringWidth($charge)+fm2cm(50),$y+fm2cm(0.8*$height+45)); if ($sign eq "-") { # replace by n-dash chop $charge; @@ -509,11 +573,11 @@ sub printCharge_ps { $im->setcolour("black"); $im->setfont("Times-Roman",0.6*$pointsize); $im->text($x,$y+fm2cm(0.2*$height),$charge); - $x += fm2cm(stringWidth($charge)); + $x += stringWidth($charge); } sub determine_size { -# Find border and move lower left corner to (1.5,1.0) +# Find border my (@all_structs)=@_; my $xmin = my $ymin = 1e20; my $xmax = my $ymax = -1e20; @@ -523,17 +587,23 @@ sub determine_size { &parse_struct($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)?/; + for (my $i = 0; $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); + $maxName = ($maxName-3 < 0) ? 0 : $maxName-3; + + my $scale; + if ($png) { + $scale = $width / ($xmax-$xmin+3+$maxName); + } elsif ($ps) { + $scale = 1; + } my $height = $scale * ($ymax-$ymin+2); return ($xmin,$xmax,$ymin,$ymax,$maxName,$height,$scale);