[LON-CAPA-cvs] cvs: loncom /homework convertjme.pl
albertel
lon-capa-cvs@mail.lon-capa.org
Sat, 18 Oct 2003 06:51:09 -0000
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--albertel1066459869
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albertel Sat Oct 18 02:51:09 2003 EDT
Modified files:
/loncom/homework convertjme.pl
Log:
- BUG#2301, supports reactions/multiparts structures, needs to draw the arrow
--albertel1066459869
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Content-Disposition: attachment; filename="albertel-20031018025109.txt"
Index: loncom/homework/convertjme.pl
diff -u loncom/homework/convertjme.pl:1.4 loncom/homework/convertjme.pl:1.5
--- loncom/homework/convertjme.pl:1.4 Fri Oct 17 18:24:51 2003
+++ loncom/homework/convertjme.pl Sat Oct 18 02:51:08 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 1.4 2003/10/17 22:24:51 albertel Exp $
+# $Id: convertjme.pl,v 1.5 2003/10/18 06:51:08 albertel Exp $
#
# Copyright Michigan State University Board of Trustees
#
@@ -58,73 +58,27 @@
# read the width and the JME string from the cgi query
my $id=$ENV{'QUERY_STRING'};
-my @JMEstring = split(/ /,&unescape($ENV{'cgi.'.$id.'.JME'}));
my $width = $ENV{'cgi.'.$id.'.WIDTH'};
+if (!$width) { $width = 400; }
my $png = $ENV{'cgi.'.$id.'.PNG'};
my $ps = $ENV{'cgi.'.$id.'.PS'};
-if (!$width) { $width = 200; }
-# parse JME string
+#get objects
+my ($reactants,$solution,$products)=split('>',&unescape($ENV{'cgi.'.$id.'.JME'}));
-my $natoms= shift @JMEstring;
-my $nbonds= shift @JMEstring;
-my (@name,@x,@y);
-for (my $i = 0; $i < $natoms; $i++) {
- @name[$i] = shift @JMEstring;
- @x[$i] = shift @JMEstring;
- @y[$i] = shift @JMEstring;
-}
+my @reactant_structs=split(/\|/,$reactants);
+my @solution_structs=split(/\|/,$solution);
+my @product_structs=split(/\|/,$products);
-my (@atomA,@atomB,@bondType);
-for (my $i = 0; $i < $nbonds; $i++) {
- @atomA[$i] = (shift @JMEstring)-1;
- @atomB[$i] = (shift @JMEstring)-1;
- @bondType[$i] = shift @JMEstring;
-}
+my $draw_arrow;
+if (@solution_structs || @product_structs) { $draw_arrow=1; }
-# Find border and move lower left corner to (1.5,1.0)
+my @all_structs=(@reactant_structs,@solution_structs,@product_structs);
-my $xmin = my $xmax = @x[0];
-my $ymin = my $ymax = $y[0];
-my $maxName = 0;
-
-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);
-
-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] *= $scale; }
-}
-
-# Count bonds
+#get size of image and initialize image and globals
+my ($xmin,$xmax,$ymin,$ymax,$maxName,$height,$scale) =
+ &determine_size(@all_structs);
-my @bonds = map {0} 0..$natoms-1;
-my @adjacent = map {0} 0..$natoms-1;
-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[$i] : 1;
-
- @adjacent[@atomA[$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[$i]];
-}
# Create a new PostScript object
my ($im,$white,$black,$gray);
@@ -144,7 +98,17 @@
units => "cm");
}
-# Draw bonds
+my %valence = ("C",4,"N",3,"P",3,"O",2,"S",2);
+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);
+my $font = '/usr/share/fonts/default/Type1/n021003l.pfb';
+my $pointsize = 20;
+my ($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) {
@@ -155,217 +119,241 @@
$tripleWidth = 0.15;
}
-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 ($sina,$cosa,$dx,$dy);
- 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) {
- for (my $t = 0; $t <= 1; $t += 0.1) {
- my $xab = $xa + $t*$dx;
- my $yab = $ya + $t*$dy;
- my $xperp = $tripleWidth*$sina*$t;
- my $yperp = $tripleWidth*$cosa*$t;
+
+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 = 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] *= $scale; }
+ }
+
+# Count bonds
+
+ my @bonds = map {0} 0..$natoms-1;
+ my @adjacent = map {0} 0..$natoms-1;
+ my @bondsx = map {0} 0..$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[$i] : 1;
+
+ @adjacent[@atomA[$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]];
+ }
+
+# 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 ($sina,$cosa,$dx,$dy);
+ 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) {
+ for (my $t = 0; $t <= 1; $t += 0.1) {
+ my $xab = $xa + $t*$dx;
+ my $yab = $ya + $t*$dy;
+ my $xperp = $tripleWidth*$sina*$t;
+ my $yperp = $tripleWidth*$cosa*$t;
+ if ($png) {
+ $im->line($xab+$xperp,$height-($yab-$yperp),
+ $xab-$xperp,$height-($yab+$yperp),
+ gdAntiAliased);
+ } elsif ($ps) {
+ $im->line($xab+$xperp,$yab-$yperp,$xab-$xperp,$yab+$yperp);
+ }
+ }
+ }
+ elsif (@bondType[$i] == -1) {
+ my $xperp = $tripleWidth*$sina;
+ my $yperp = $tripleWidth*$cosa;
if ($png) {
- $im->line($xab+$xperp,$height-($yab-$yperp),
- $xab-$xperp,$height-($yab+$yperp),
- gdAntiAliased);
+ my $poly = new GD::Polygon;
+ $poly->addPt($xa,$height-$ya);
+ $poly->addPt($xb+$xperp,$height-($yb-$yperp));
+ $poly->addPt($xb-$xperp,$height-($yb+$yperp));
+ $im->filledPolygon($poly,$black);
} elsif ($ps) {
- $im->line($xab+$xperp,$yab-$yperp,$xab-$xperp,$yab+$yperp);
+ $im->polygon({filled=>1},
+ $xa,$ya,
+ $xb+$xperp,$yb-$yperp,
+ $xb-$xperp,$yb+$yperp);
}
}
- }
- elsif (@bondType[$i] == -1) {
- my $xperp = $tripleWidth*$sina;
- my $yperp = $tripleWidth*$cosa;
- if ($png) {
- my $poly = new GD::Polygon;
- $poly->addPt($xa,$height-$ya);
- $poly->addPt($xb+$xperp,$height-($yb-$yperp));
- $poly->addPt($xb-$xperp,$height-($yb+$yperp));
- $im->filledPolygon($poly,$black);
- } elsif ($ps) {
- $im->polygon({filled=>1},
- $xa,$ya,
- $xb+$xperp,$yb-$yperp,
- $xb-$xperp,$yb+$yperp);
- }
- }
- elsif (@bondType[$i] == 1) {
- if ($png) {
- $im->line($xa,$height-$ya,$xb,$height-$yb,gdAntiAliased);
- } elsif ($ps) {
- $im->line($xa,$ya,$xb,$yb);
+ elsif (@bondType[$i] == 1) {
+ if ($png) {
+ $im->line($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))) {
- # 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);
- $im->line($xa-$xperp,$height-($ya+$yperp),
- $xb-$xperp,$height-($yb+$yperp),
- gdAntiAliased);
- } elsif ($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 &&
+ ((@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);
+ $im->line($xa-$xperp,$height-($ya+$yperp),
+ $xb-$xperp,$height-($yb+$yperp),
+ gdAntiAliased);
+ } elsif ($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) {
- 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] == 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+$yperp);
+ }
+ }
}
- elsif (@bondType[$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
-my %valence = ("C",4,"N",3,"P",3,"O",2,"S",2);
-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);
-my $font = '/usr/share/fonts/default/Type1/n021003l.pfb';
-my $pointsize = 20;
-my ($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]);
-}
-
-for (my $i = 0; $i < $natoms; $i++) {
- my ($formula,$sign,$charge) =
- (@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)) {
- # don't show C, unless charged, terminal, or linear
- my $nH = 0;
- if (exists $valence{$formula}) {
- $nH = $valence{$formula} - @bonds[$i];
- $nH += (($charge eq "")? 1 : $charge) if ($sign eq "+");
- $nH -= (($charge eq "")? 1 : $charge) if ($sign eq "-");
- }
- $formula .= "H" if ($nH > 0);
- $formula .= $nH if ($nH > 1);
- 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";
+ for (my $i = 0; $i < $natoms; $i++) {
+ my ($formula,$sign,$charge) =
+ (@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)) {
+ # don't show C, unless charged, terminal, or linear
+ my $nH = 0;
+ if (exists $valence{$formula}) {
+ $nH = $valence{$formula} - @bonds[$i];
+ $nH += (($charge eq "")? 1 : $charge) if ($sign eq "+");
+ $nH -= (($charge eq "")? 1 : $charge) if ($sign eq "-");
}
- elsif ($bondAngle > $PI/4 && $bondAngle < 3*$PI/4) {
- $direction = "d";
+ $formula .= "H" if ($nH > 0);
+ $formula .= $nH if ($nH > 1);
+ 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;
}
- elsif ($bondAngle < -$PI/4 && $bondAngle > -3*$PI/4) {
- $direction = "u";
+ else {
+ $bondAngle = atan2(@bondsy[$i],@bondsx[$i]);
+ }
+
+ my $direction;
+ if (@adjacent[$i] < 2) {
+ $direction = (@bondsx[$i] < 0.01) ? "r" : "l";
}
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
- @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[$i]);
+ if ($direction eq "r") { # direction = right
+ @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[$i]);
+ }
+ printCharge ($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]+
- stringWidth($1)/2+stringWidth($2)-stringWidth($formula);
- foreach (reverse @formula) {
- $_ =~ /([A-Z][a-z]?)(\d*)/;
+ elsif ($direction eq "l") { # direction = left, reverse hydrogens
+ @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[$i]);
+ }
+ printCharge ($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];
+ $carrige =
+ (@formula > 0) ? @x[$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 ($sign ne "");
- }
- elsif ($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];
- $carrige =
- (@formula > 0) ? @x[$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 "");
- }
- 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);
+ 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 "");
}
- printCharge ($sign,$charge,$carrige,$y) if ($sign ne "");
}
}
}
-
if ($png) {
# make sure we are writing to a binary stream
binmode STDOUT;
@@ -524,4 +512,51 @@
$x += fm2cm(stringWidth($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,$bondType)=@_;
+ my @JMEstring = split(/ /,$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;
+ }
+}
--albertel1066459869--