[LON-CAPA-cvs] cvs: loncom /homework convertjme.pl
albertel
lon-capa-cvs@mail.lon-capa.org
Mon, 20 Oct 2003 16:14:08 -0000
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albertel Mon Oct 20 12:14:08 2003 EDT
Modified files:
/loncom/homework convertjme.pl
Log:
-integrating Guy A. changes
--albertel1066666448
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Index: loncom/homework/convertjme.pl
diff -u loncom/homework/convertjme.pl:1.6 loncom/homework/convertjme.pl:1.7
--- loncom/homework/convertjme.pl:1.6 Sat Oct 18 03:16:48 2003
+++ loncom/homework/convertjme.pl Mon Oct 20 12:14:08 2003
@@ -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 PostScript::Simple;
use LONCAPA::loncgi();
-if (! &LONCAPA::loncgi::check_cookie_and_load_env()) {
- print <<END;
+if ($loncapa) {
+ if (! &LONCAPA::loncgi::check_cookie_and_load_env()) {
+ print <<END;
Content-type: text/html
<html>
@@ -47,7 +48,8 @@
</body>
</html>
END
- exit;
+ exit;
+ }
}
sub unescape {
@@ -57,38 +59,70 @@
}
# 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 @@
#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 @@
$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 @@
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 @@
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 @@
$xb-$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 @@
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 @@
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 <= $PI/4) {
@@ -307,31 +363,31 @@
}
if ($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 @@
}
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,$y);
@@ -354,24 +410,36 @@
}
}
}
-if ($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 (<<HTML)
-<html>
-<body>
-Wrote eps file $psfile
-</body>
-</html>
+ 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 (<<HTML)
+ <html>
+ <body>
+ Wrote eps file $psfile
+ </body>
+ </html>
HTML
+ }
+} else {
+ if ($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) {
+ $im->output("file.ps");
+ }
}
sub stringWidth {
@@ -380,17 +448,17 @@
while ($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{$&});
}
}
@@ -399,11 +467,7 @@
sub fm2cm { #font metrics to cm
my ($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*$fm/1000;
}
sub printElement {
@@ -421,48 +485,48 @@
my @bounds = GD::Image->stringTTF($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 @@
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 @@
$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 @@
$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 $ymax = -1e20;
@@ -523,17 +587,23 @@
&parse_struct($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);
--albertel1066666448--