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authorKarl Berry <karl@freefriends.org>2015-12-02 22:26:36 +0000
committerKarl Berry <karl@freefriends.org>2015-12-02 22:26:36 +0000
commit8612f7f48afa4bd985eb1ba2824afc9bc0d9737f (patch)
tree1b8ef82b18c55dbced22eecdea9e4c5800728e93 /Master/texmf-dist/tex/latex/carbohydrates
parent716c0e5e86ce4d876fdceb4d9898018ab1216d9d (diff)
carbohydrates (2dec15)
git-svn-id: svn://tug.org/texlive/trunk@39000 c570f23f-e606-0410-a88d-b1316a301751
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+% --------------------------------------------------------------------------
+% the CARBOHYDRATES package
+%
+% ready drawn carbohydrates with chemfig
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% Web: https://github.com/cgnieder/carbohydrates
+% E-Mail: contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% Copyright 2014-2015 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+% http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+\def\cbhdr@date{2015/12/01}
+\def\cbhdr@version{v0.1}
+\def\cbhdr@info{carbohydrate molecules with chemfig}
+
+\ProvidesPackage{carbohydrates}[%
+ \cbhdr@date\space
+ \cbhdr@version\space
+ \cbhdr@info\space (CN)]
+
+\RequirePackage{etoolbox}
+\RequirePackage{chemfig,xcolor}
+
+% ==========================================================================
+% message handling
+% generic help message:
+\newrobustcmd\cbhdr@create@message[2]{%
+ \ifstrequal{#1}{Error}
+ {%
+ \lowercase{\csdef{cbhdr@#1}}##1{%
+ \csuse{Package#1}{carbohydrates}{##1}{#2}}%
+ }{%
+ \lowercase{\csdef{cbhdr@#1}}##1{%
+ \csuse{Package#1}{carbohydrates}{##1}}%
+ }}
+
+\newcommand*\cbhdr@error@message{%
+ For details have a look at the `carbohydrates' manual.%
+}
+
+% create message macros:
+\cbhdr@create@message{Error}{\cbhdr@error@message}
+\cbhdr@create@message{Warning}{}
+\cbhdr@create@message{WarningNoLine}{}
+\cbhdr@create@message{Info}{}
+
+\newcommand*\cbhdr@ring@error[2]{%
+ \cbhdr@error{#1 can't form #2 rings}%
+}
+
+\newcommand*\cbhdr@define@ring@error[3]{%
+ \protected\csdef{cbhdr@aldo#2@#1@ring@#3}{\cbhdr@ring@error{#2s}{#3}}%
+}
+
+\newcommand*\cbhdr@define@chain@error[2]{%
+ \protected\csdef{cbhdr@aldo#2@#1@chain}{%
+ \cbhdr@error{The chain is not implemented for #2s in the #1 model}%
+ }%
+}
+
+\newcommand*\cbhdr@chair@error[1]{%
+ \cbhdr@error{The chair model is not implemented for #1}%
+}
+
+\newcommand*\cbhdr@define@chair@errors[1]{%
+ \protected\csdef{cbhdr@aldo#1@chair@chain}{\cbhdr@chair@error{#1s}}%
+ \protected\csdef{cbhdr@aldo#1@chair@ring@pyranose}{\cbhdr@chair@error{#1s}}%
+ \protected\csdef{cbhdr@aldo#1@chair@ring@furanose}{\cbhdr@chair@error{#1s}}%
+}
+
+\newrobustcmd\cbhdr@expand@x[2]{%
+ \begingroup\edef\cbhdr@expand@tmp{\endgroup\unexpanded{#1}{#2}}%
+ \cbhdr@expand@tmp
+}
+\newrobustcmd\cbhdr@expand@nx[3]{%
+ \begingroup\edef\cbhdr@expand@tmp{\endgroup\unexpanded{#1{#2}}{#3}}%
+ \cbhdr@expand@tmp
+}
+
+\newcommand*\cbhdr@stripbs{\expandafter\@gobble\string}
+
+% ==========================================================================
+% colors
+\newrobustcmd*\cbhdr@defcolor[2]{\colorlet{cbhdr@#1}{#2}}
+
+\cbhdr@defcolor{C1}{black}
+\cbhdr@defcolor{C6}{black}
+\cbhdr@defcolor{O-C6}{black}
+\cbhdr@defcolor{H-C6}{black}
+\cbhdr@defcolor{anomerO}{black}
+\cbhdr@defcolor{anomerH}{black}
+\cbhdr@defcolor{ringO}{black}
+
+\newcommand*\cbhdr@atom@color[2]{\unexpanded{\textcolor{cbhdr@#1}{#2}}}
+
+% ==========================================================================
+% wavy bonds:
+\usetikzlibrary{decorations.pathmorphing}
+\pgfdeclaredecoration{cbhdr wave}{initial}{
+ \state{initial}[
+ width = +0pt ,
+ next state = sine,
+ persistent precomputation = {
+ \pgfmathsetmacro\matchinglength{
+ \pgfdecoratedinputsegmentlength /
+ int(\pgfdecoratedinputsegmentlength/\pgfdecorationsegmentlength)
+ }
+ \setlength{\pgfdecorationsegmentlength}{\matchinglength pt}
+ }
+ ]{}
+ \state{sine}[width=\pgfdecorationsegmentlength]{
+ \pgfpathsine{
+ \pgfpoint
+ {0.25\pgfdecorationsegmentlength}
+ {0.5\pgfdecorationsegmentamplitude}
+ }
+ \pgfpathcosine{
+ \pgfpoint
+ {0.25\pgfdecorationsegmentlength}
+ {-0.5\pgfdecorationsegmentamplitude}
+ }
+ \pgfpathsine{
+ \pgfpoint
+ {0.25\pgfdecorationsegmentlength}
+ {-0.5\pgfdecorationsegmentamplitude}
+ }
+ \pgfpathcosine{
+ \pgfpoint
+ {0.25\pgfdecorationsegmentlength}
+ {0.5\pgfdecorationsegmentamplitude}
+ }
+ }
+ \state{final}{}
+}
+
+\tikzset{
+ cbhdr/wavy bond/.style =
+ {
+ decorate,
+ decoration =
+ {
+ amplitude = 0.23*\CF@atom@sep/3 ,
+ post length = 0 pt,
+ pre length = 0 pt,
+ % Use the atom spacing: saved
+ segment length = \CF@atom@sep/5 ,
+ cbhdr wave
+ }
+ }
+}
+
+% ==========================================================================
+% sub molecules for all the modular building of the molecules later
+\newcommand*\cbhdr@C[1]{\cbhdr@atom@color{C#1}{C}}
+
+\newcommand*\cbhdr@OH[1]{%
+ \cbhdr@atom@color{O-C#1}{O}|%
+ \cbhdr@atom@color{H-C#1}{H}%
+}
+\newcommand*\cbhdr@HO[1]{%
+ \cbhdr@atom@color{H-C#1}{H}|%
+ \cbhdr@atom@color{O-C#1}{O}%
+}
+\newcommand*\cbhdr@ring@O{\cbhdr@atom@color{ringO}{O}}
+\newcommand*\cbhdr@anomer@O{\cbhdr@atom@color{anomerO}{O}}
+\newcommand*\cbhdr@anomer@OH{%
+ \cbhdr@atom@color{anomerO}{O}|%
+ \cbhdr@atom@color{anomerH}{H}%
+}
+\newcommand*\cbhdr@anomer@HO{%
+ \cbhdr@atom@color{anomerH}{H}|%
+ \cbhdr@atom@color{anomerO}{O}%
+}
+
+\newrobustcmd*\cbhdr@definesubmol@expand{\cbhdr@expand@nx\definesubmol}
+\newrobustcmd*\cbhdr@chemfig@expand{\cbhdr@expand@x\chemfig}
+
+\newrobustcmd\cbhdr@define@Csubmols[1]{%
+ \cbhdr@defcolor{O-C#1}{black}%
+ \cbhdr@defcolor{H-C#1}{black}%
+ \cbhdr@defcolor{C#1}{black}%
+ % aldohexoses:
+ % fischer:
+ % skeletons
+ \cbhdr@definesubmol@expand{cbhdr@fischer@skeleton@C#1@OHr}{(-[:0]\cbhdr@OH{#1})}%
+ \cbhdr@definesubmol@expand{cbhdr@fischer@skeleton@C#1@OHl}{(-[:180]\cbhdr@HO{#1})}%
+ \cbhdr@definesubmol@expand{cbhdr@fischer@skeleton@C#1@OH0}{}%
+ % with C and H
+ \cbhdr@definesubmol@expand{cbhdr@fischer@C#1@OHr}{(-[:0]\cbhdr@OH{#1})(-[:180]H)}%
+ \cbhdr@definesubmol@expand{cbhdr@fischer@C#1@OHl}{(-[:180]\cbhdr@HO{#1})(-[:0]H)}%
+ \cbhdr@definesubmol@expand{cbhdr@fischer@C#1@OH0}{(-[:180]H)(-[:0]H)}%
+ % haworth:
+ \ifnum#1=5\relax
+ \cbhdr@definesubmol@expand{cbhdr@haworth@C#1@OHr}{(-[:0]\cbhdr@OH{#1})}%
+ \cbhdr@definesubmol@expand{cbhdr@haworth@C#1@OHl}{(-[:180,.5]\cbhdr@HO{#1})}%
+ \else
+ \cbhdr@definesubmol@expand{cbhdr@haworth@C#1@OHr}{(-[:-90,.5,,1]\cbhdr@OH{#1})}%
+ \cbhdr@definesubmol@expand{cbhdr@haworth@C#1@OHl}{(-[:90,.5,,1]\cbhdr@OH{#1})}%
+ \fi
+ \definesubmol{cbhdr@haworth@C#1@OH0}{}%
+ % chair:
+ \ifcase#1
+ \or % 1
+ \or % 2
+ \cbhdr@definesubmol@expand{cbhdr@chair@C#1@OHr}{(-[:-55,.75,,1]\cbhdr@OH{#1})}%
+ \cbhdr@definesubmol@expand{cbhdr@chair@C#1@OHl}{(-[:90,.5,,1]\cbhdr@OH{#1})}%
+ \or % 3
+ \cbhdr@definesubmol@expand{cbhdr@chair@C#1@OHr}{(-[:-90,.5,,1]\cbhdr@OH{#1})}%
+ \cbhdr@definesubmol@expand{cbhdr@chair@C#1@OHl}{(-[:170,.75,,2]\cbhdr@HO{#1})}%
+ \or % 4
+ \cbhdr@definesubmol@expand{cbhdr@chair@C#1@OHr}{(-[:190,.75,,2]\cbhdr@HO{#1})}%
+ \cbhdr@definesubmol@expand{cbhdr@chair@C#1@OHl}{(-[:90,.5,,1]\cbhdr@OH{#1})}%
+ \or % 5
+ \cbhdr@definesubmol@expand{cbhdr@chair@C#1@OHr}{(-[:10,.75,,1]\cbhdr@OH{#1})}%
+ \cbhdr@definesubmol@expand{cbhdr@chair@C#1@OHl}{(-[:-90,.5,,1]\cbhdr@OH{#1})}%
+ \fi
+ \definesubmol{cbhdr@chair@C#1@OH0}{}%
+}
+\cbhdr@define@Csubmols{2}
+\cbhdr@define@Csubmols{3}
+\cbhdr@define@Csubmols{4}
+\cbhdr@define@Csubmols{5}
+
+\cbhdr@definesubmol@expand{cbhdr@haworth@furanose@C2@OHr}{(-[:-90,.5]\cbhdr@OH{2})}
+\cbhdr@definesubmol@expand{cbhdr@haworth@furanose@C2@OHl}{(-[:90,.5,,2]\cbhdr@HO{2})}
+\cbhdr@definesubmol@expand{cbhdr@haworth@furanose@C2@OH0}{}
+
+\cbhdr@definesubmol@expand{cbhdr@haworth@furanose@C3@OHr}{(-[:-90,.5]\cbhdr@OH{3})}
+\cbhdr@definesubmol@expand{cbhdr@haworth@furanose@C3@OHl}{(-[:90,.5]\cbhdr@OH{3})}
+\cbhdr@definesubmol@expand{cbhdr@haworth@furanose@C3@OH0}{}
+
+\cbhdr@definesubmol@expand{cbhdr@haworth@furanose@C4@OHr}{(-[:20]\cbhdr@OH{4})}
+\cbhdr@definesubmol@expand{cbhdr@haworth@furanose@C4@OH0}{}
+
+% 4=r, 5=r
+\cbhdr@definesubmol@expand{cbhdr@haworth@furanose@C4@OHr@C5@OHr}{(
+ -[:90,.5](<[:30,.5]\cbhdr@OH{5})
+ -[:120,.5]
+ -[:-180,.5,,2]HO
+)}
+% 4=l, 5=r
+\cbhdr@definesubmol@expand{cbhdr@haworth@furanose@C4@OHl@C5@OHr}{(
+ -[:-90,.5](<:[:150,.5]\cbhdr@HO{5})
+ -[:-120,.5]
+ -[:180,.5,,2]HO
+)}
+
+% 4=r, 5=l
+\cbhdr@definesubmol@expand{cbhdr@haworth@furanose@C4@OHr@C5@OHl}{(
+ -[:90,.5](<:[:30,.5]\cbhdr@OH{5})
+ -[:120,.5]
+ -[:-180,.5,,2]HO
+)}
+% 4=l, 5=l
+\cbhdr@definesubmol@expand{cbhdr@haworth@furanose@C4@OHl@C5@OHl}{(
+ -[:-90,.5](<[:150,.5]\cbhdr@HO{5})
+ -[:-120,.5]
+ -[:180,.5,,2]HO
+)}
+
+% 4=r, 5=0
+\cbhdr@definesubmol@expand{cbhdr@haworth@furanose@C4@OHr@C5@OH0}{(
+ -[:90,.5]
+ -[:120,.5]
+ -[:-180,.5]HO
+)}
+% 4=l, 5=0
+\cbhdr@definesubmol@expand{cbhdr@haworth@furanose@C4@OHl@C5@OH0}{(
+ -[:-90,.5]
+ -[:-120,.5]
+ -[:180,.5]HO
+)}
+% 4=0 wouldn't make sense since then the furanose ring cannot be formed
+
+% fischer
+\cbhdr@definesubmol@expand{cbhdr@fischer@skeleton@aldehyde}{(=_[:30]\cbhdr@anomer@O)}
+\cbhdr@definesubmol@expand{cbhdr@fischer@skeleton@OHalpha}{(-[:0]\cbhdr@anomer@OH)}
+\cbhdr@definesubmol@expand{cbhdr@fischer@skeleton@OHbeta}{(-[:180]\cbhdr@anomer@HO)}
+\cbhdr@definesubmol@expand{cbhdr@fischer@skeleton@OHundetermined}{(-[:0]\cbhdr@anomer@OH)}
+
+\cbhdr@definesubmol@expand{cbhdr@fischer@aldehyde}{(=[:30]\cbhdr@anomer@O)(-[:150]H)}
+\cbhdr@definesubmol@expand{cbhdr@fischer@OHalpha}{(-[:0]\cbhdr@anomer@OH)(-[:180]H)}
+\cbhdr@definesubmol@expand{cbhdr@fischer@OHbeta}{(-[:180]\cbhdr@anomer@HO)(-[:0]H)}
+\cbhdr@definesubmol@expand{cbhdr@fischer@OHundetermined}{(-[:0]\cbhdr@anomer@HO)(-[:180]H)}
+
+% haworth
+\cbhdr@definesubmol@expand{cbhdr@haworth@OHalpha}{(-[:-90,.5,,1]\cbhdr@anomer@OH)}
+\cbhdr@definesubmol@expand{cbhdr@haworth@OHbeta}{(-[:90,.5,,1]\cbhdr@anomer@OH)}
+\cbhdr@definesubmol@expand{cbhdr@haworth@OHundetermined}
+ {(-[:0,.75,,1,cbhdr/wavy bond]\cbhdr@anomer@OH)}
+
+% chair:
+\cbhdr@definesubmol@expand{cbhdr@chair@OHalpha}{(-[:-90,.5,,1]\cbhdr@anomer@OH)}
+\cbhdr@definesubmol@expand{cbhdr@chair@OHbeta}{(-[:10,.75,,1]\cbhdr@anomer@OH)}
+\cbhdr@definesubmol@expand{cbhdr@chair@OHundetermined}
+ {(-[:0,.75,,1,cbhdr/wavy bond]\cbhdr@anomer@OH)}
+
+% ==========================================================================
+% commands to define the chain and ring molecules avoiding code duplication:
+
+% the arguments of a chain refer to r and l for the chiral centers. A hexose
+% needs four arguments: \cbhdr@newchain\hexose#1#2#3#4{<code>}
+
+% \cbhdr@newchain<macro><arguments>{<chemfig code>}
+
+\protected\def\cbhdr@newchain#1{\cbhdr@newchain@aux@i{#1}}
+\protected\def\cbhdr@newchain@aux@i#1#2#{\cbhdr@newchain@aux@ii{#1}{#2}}
+\protected\def\cbhdr@newchain@aux@ii#1#2#3{%
+ \protected\csdef{\cbhdr@stripbs#1@aux}#2\q@stop{\cbhdr@chemfig@expand{#3}}%
+ \newrobustcmd*#1[1]{\csuse{\cbhdr@stripbs#1@aux}##1\q@stop}%
+}
+
+% the first argument of a ring always is alpha/beta, the following arguments
+% refer to r and l for the chiral centers. A hexose needs five arguments:
+% \cbhdr@newring\hexose#1#2#3#4#5{<code>}
+
+% \cbhdr@newring<macro><arguments>{<chemfig code>}
+
+\protected\def\cbhdr@newring#1{\cbhdr@newring@aux@i{#1}}
+\protected\def\cbhdr@newring@aux@i#1#2#{\cbhdr@newring@aux@ii{#1}{#2}}
+\protected\def\cbhdr@newring@aux@ii#1#2#3{%
+ \protected\csdef{\cbhdr@stripbs#1@aux}#2\q@stop{\cbhdr@chemfig@expand{#3}}%
+ \newrobustcmd*#1[1]{\csuse{\cbhdr@stripbs#1@aux}{\cbhdr@anomer}##1\q@stop}%
+}
+
+% ==========================================================================
+% now let's build the molecules using the submolecules from above. They're
+% all named using the following naming scheme:
+%
+% \<module>@<model>@<chain>/<ring>(@<ringtype>)
+%
+% --------------------------------------------------------------------------
+% Fischer - skeleton formulas
+
+%%%
+% hexoses
+% chain
+\cbhdr@newchain\cbhdr@aldohexose@fischer@skeleton@chain#1#2#3#4{
+ !{cbhdr@fischer@skeleton@aldehyde}
+ -[:-90]!{cbhdr@fischer@skeleton@C2@OH#1}
+ -[:-90]!{cbhdr@fischer@skeleton@C3@OH#2}
+ -[:-90]!{cbhdr@fischer@skeleton@C4@OH#3}
+ -[:-90]!{cbhdr@fischer@skeleton@C5@OH#4}
+ -[:-90](-[:0]\cbhdr@OH{6})
+}
+
+% pyranoses
+\cbhdr@newring\cbhdr@aldohexose@fischer@skeleton@ring@pyranose#1#2#3#4#5{%
+ !{cbhdr@fischer@skeleton@OH#1}(-[:90]-[:0]-?)
+ -[:-90]!{cbhdr@fischer@skeleton@C2@OH#2}
+ -[:-90]!{cbhdr@fischer@skeleton@C3@OH#3}
+ -[:-90]!{cbhdr@fischer@skeleton@C4@OH#4}
+ -[:-90](-[:0]\cbhdr@ring@O-?)
+ -[:-90](-[:0]\cbhdr@OH{6})
+}
+
+% furanoses
+\cbhdr@newring\cbhdr@aldohexose@fischer@skeleton@ring@furanose#1#2#3#4#5{%
+ !{cbhdr@fischer@skeleton@OH#1}(-[:90]-[:0]-?)
+ -[:-90]!{cbhdr@fischer@skeleton@C2@OH#2}
+ -[:-90]!{cbhdr@fischer@skeleton@C3@OH#3}
+ -[:-90](-[:0]\cbhdr@ring@O-?)
+ -[:-90]!{cbhdr@fischer@skeleton@C5@OH#5}
+ -[:-90](-[:0]\cbhdr@OH{6})
+}
+
+%%%
+% pentoses
+% chain
+\cbhdr@newchain\cbhdr@aldopentose@fischer@skeleton@chain#1#2#3{%
+ !{cbhdr@fischer@skeleton@aldehyde}
+ -[:-90]!{cbhdr@fischer@skeleton@C2@OH#1}
+ -[:-90]!{cbhdr@fischer@skeleton@C3@OH#2}
+ -[:-90]!{cbhdr@fischer@skeleton@C4@OH#3}
+ -[:-90](-[:0]\cbhdr@OH{5})
+}
+
+% pyranoses
+\cbhdr@newring\cbhdr@aldopentose@fischer@skeleton@ring@pyranose#1#2#3#4{%
+ !{cbhdr@fischer@skeleton@OH#1}(-[:90]-[:0]-?)
+ -[:-90]!{cbhdr@fischer@skeleton@C2@OH#2}
+ -[:-90]!{cbhdr@fischer@skeleton@C3@OH#3}
+ -[:-90]!{cbhdr@fischer@skeleton@C4@OH#4}
+ -[:-90](-[:0]\cbhdr@ring@O-?)
+}
+
+% furanoses
+\cbhdr@newring\cbhdr@aldopentose@fischer@skeleton@ring@furanose#1#2#3#4{%
+ !{cbhdr@fischer@skeleton@OH#1}(-[:90]-[:0]-?)
+ -[:-90]!{cbhdr@fischer@skeleton@C2@OH#2}
+ -[:-90]!{cbhdr@fischer@skeleton@C3@OH#3}
+ -[:-90](-[:0]\cbhdr@ring@O-?)
+ -[:-90](-[:0]\cbhdr@OH{5})
+}
+
+%%%
+% tetroses
+% chain
+\cbhdr@newchain\cbhdr@aldotetrose@fischer@skeleton@chain#1#2{%
+ !{cbhdr@fischer@skeleton@aldehyde}
+ -[:-90]!{cbhdr@fischer@skeleton@C2@OH#1}
+ -[:-90]!{cbhdr@fischer@skeleton@C3@OH#2}
+ -[:-90](-[:0]\cbhdr@OH{4})
+}
+
+% pyranoses
+\cbhdr@define@ring@error{fischer@skeleton}{tetrose}{pyranose}
+
+% furanoses
+\cbhdr@newring\cbhdr@aldotetrose@fischer@skeleton@ring@furanose#1#2#3{%
+ !{cbhdr@fischer@skeleton@OH#1}(-[:90]-[:0]-?)
+ -[:-90]!{cbhdr@fischer@skeleton@C2@OH#2}
+ -[:-90]!{cbhdr@fischer@skeleton@C3@OH#3}
+ -[:-90](-[:0]\cbhdr@ring@O-?)
+}
+
+%%%
+% trioses
+% chain
+\cbhdr@newchain\cbhdr@aldotriose@fischer@skeleton@chain#1{%
+ !{cbhdr@fischer@skeleton@aldehyde}
+ -[:-90]!{cbhdr@fischer@skeleton@C2@OH#1}
+ -[:-90](-[:0]\cbhdr@OH{3})
+}
+
+% pyranoses
+\cbhdr@define@ring@error{fischer@skeleton}{triose}{pyranose}
+
+% furanoses
+\cbhdr@define@ring@error{fischer@skeleton}{triose}{furanose}
+
+% --------------------------------------------------------------------------
+% Fischer - with C and H
+
+%%%
+% hexoses
+% chain
+\cbhdr@newchain\cbhdr@aldohexose@fischer@chain#1#2#3#4{%
+ \cbhdr@C{1}!{cbhdr@fischer@aldehyde}
+ -[:-90]\cbhdr@C{2}!{cbhdr@fischer@C2@OH#1}
+ -[:-90]\cbhdr@C{3}!{cbhdr@fischer@C3@OH#2}
+ -[:-90]\cbhdr@C{4}!{cbhdr@fischer@C4@OH#3}
+ -[:-90]\cbhdr@C{5}!{cbhdr@fischer@C5@OH#4}
+ -[:-90]\cbhdr@C{6}(-[:0]\cbhdr@OH{6})(-[:180]H)
+ -[:-90]H
+}
+
+% pyranoses
+\cbhdr@newring\cbhdr@aldohexose@fischer@ring@pyranose#1#2#3#4#5{%
+ \cbhdr@C{1}!{cbhdr@fischer@OH#1}(-[:90]-[:0]-?)
+ -[:-90]\cbhdr@C{2}!{cbhdr@fischer@C2@OH#2}
+ -[:-90]\cbhdr@C{3}!{cbhdr@fischer@C3@OH#3}
+ -[:-90]\cbhdr@C{4}!{cbhdr@fischer@C4@OH#4}
+ -[:-90]\cbhdr@C{5}(-[:0]\cbhdr@ring@O-?)(-[:180]H)
+ -[:-90]\cbhdr@C{6}(-[:0]\cbhdr@OH{6})(-[:180]H)
+ -[:-90]H
+}
+
+% furanoses
+\cbhdr@newring\cbhdr@aldohexose@fischer@ring@furanose#1#2#3#4#5{%
+ \cbhdr@C{1}!{cbhdr@fischer@OH#1}(-[:90]-[:0]-?)
+ -[:-90]\cbhdr@C{2}!{cbhdr@fischer@C2@OH#2}
+ -[:-90]\cbhdr@C{3}!{cbhdr@fischer@C3@OH#3}
+ -[:-90]\cbhdr@C{4}(-[:0]\cbhdr@ring@O-?)(-[:180]H)
+ -[:-90]\cbhdr@C{5}!{cbhdr@fischer@C5@OH#5}
+ -[:-90]\cbhdr@C{6}(-[:0]\cbhdr@OH{6})(-[:180]H)
+ -[:-90]H
+}
+
+%%%
+% pentoses
+% chain
+\cbhdr@newchain\cbhdr@aldopentose@fischer@chain#1#2#3{%
+ \cbhdr@C{1}!{cbhdr@fischer@aldehyde}
+ -[:-90]\cbhdr@C{2}!{cbhdr@fischer@C2@OH#1}
+ -[:-90]\cbhdr@C{3}!{cbhdr@fischer@C3@OH#2}
+ -[:-90]\cbhdr@C{4}!{cbhdr@fischer@C4@OH#3}
+ -[:-90]\cbhdr@C{5}(-[:0]\cbhdr@OH{5})(-[:180]H)
+ -[:-90]H
+}
+
+% pyranoses
+\cbhdr@newring\cbhdr@aldopentose@fischer@ring@pyranose#1#2#3#4{%
+ \cbhdr@C{1}!{cbhdr@fischer@OH#1}(-[:90]-[:0]-?)
+ -[:-90]\cbhdr@C{2}!{cbhdr@fischer@C2@OH#2}
+ -[:-90]\cbhdr@C{3}!{cbhdr@fischer@C3@OH#3}
+ -[:-90]\cbhdr@C{4}!{cbhdr@fischer@C4@OH#4}
+ -[:-90]\cbhdr@C{5}(-[:0]\cbhdr@ring@O-?)(-[:180]H)
+ -[:-90]H
+}
+
+% furanoses
+\cbhdr@newring\cbhdr@aldopentose@fischer@ring@furanose#1#2#3#4{%
+ \cbhdr@C{1}!{cbhdr@fischer@OH#1}(-[:90]-[:0]-?)
+ -[:-90]\cbhdr@C{2}!{cbhdr@fischer@C2@OH#2}
+ -[:-90]\cbhdr@C{3}!{cbhdr@fischer@C3@OH#3}
+ -[:-90]\cbhdr@C{4}(-[:0]\cbhdr@ring@O-?)(-[:180]H)
+ -[:-90]\cbhdr@C{5}(-[:0]\cbhdr@OH{5})(-[:180]H)
+ -[:-90]H
+}
+
+%%%
+% tetroses
+% chain
+\cbhdr@newchain\cbhdr@aldotetrose@fischer@chain#1#2{%
+ \cbhdr@C{1}!{cbhdr@fischer@aldehyde}
+ -[:-90]\cbhdr@C{2}!{cbhdr@fischer@C2@OH#1}
+ -[:-90]\cbhdr@C{3}!{cbhdr@fischer@C3@OH#2}
+ -[:-90]\cbhdr@C{4}(-[:0]\cbhdr@OH{4})(-[:180]H)
+ -[:-90]H
+}
+
+% pyranoses
+\cbhdr@define@ring@error{fischer}{tetrose}{pyranose}
+
+% furanoses
+\cbhdr@newring\cbhdr@aldotetrose@fischer@ring@furanose#1#2#3{%
+ \cbhdr@C{1}!{cbhdr@fischer@OH#1}(-[:90]-[:0]-?)
+ -[:-90]\cbhdr@C{2}!{cbhdr@fischer@C2@OH#2}
+ -[:-90]\cbhdr@C{3}!{cbhdr@fischer@C3@OH#3}
+ -[:-90]\cbhdr@C{4}(-[:0]\cbhdr@ring@O-?)(-[:180]H)
+ -[:-90]H
+}
+
+%%%
+% trioses
+% chain
+\cbhdr@newchain\cbhdr@aldotriose@fischer@chain#1{%
+ \cbhdr@C{1}!{cbhdr@fischer@aldehyde}
+ -[:-90]\cbhdr@C{2}!{cbhdr@fischer@C2@OH#1}
+ -[:-90]\cbhdr@C{3}(-[:0]\cbhdr@OH{3})(-[:180]H)
+ -[:-90]H
+}
+
+% pyranoses
+\cbhdr@define@ring@error{fischer}{triose}{pyranose}
+
+% furanoses
+\cbhdr@define@ring@error{fischer}{triose}{furanose}
+
+% --------------------------------------------------------------------------
+% Haworth
+\newcommand*\cbhdr@decr{-} % >
+\newcommand*\cbhdr@thick{} % line width=3pt
+\newcommand*\cbhdr@incr{-} % <
+
+%%%
+% hexoses
+% chain
+\cbhdr@newchain\cbhdr@aldohexose@haworth@chain#1#2#3#4{%
+ -[:30]
+ ?(-[:90,.5]-[:150,.5]\cbhdr@HO{6})!{cbhdr@haworth@C5@OH#4}-[,,,,draw=none]
+ -[:-30,,1,,draw=none](=_[:0]\cbhdr@anomer@O)
+ \cbhdr@incr[:-150]!{cbhdr@haworth@C2@OH#1}
+ -[:-180,,,,\cbhdr@thick]!{cbhdr@haworth@C3@OH#2}
+ \cbhdr@decr[:150]?!{cbhdr@haworth@C4@OH#3}
+}
+
+% pyranoses
+\cbhdr@newring\cbhdr@aldohexose@haworth@ring@pyranose#1#2#3#4#5{%
+ -[:30]
+ ?(-[:90,.5]-[:150,.5]\cbhdr@HO{6})-\cbhdr@ring@O
+ -[:-30]!{cbhdr@haworth@OH#1}
+ \cbhdr@incr[:-150]!{cbhdr@haworth@C2@OH#2}
+ -[:-180,,,,\cbhdr@thick]!{cbhdr@haworth@C3@OH#3}
+ \cbhdr@decr[:150]?!{cbhdr@haworth@C4@OH#4}
+}
+
+% furanoses
+\cbhdr@newring\cbhdr@aldohexose@haworth@ring@furanose#1#2#3#4#5{%
+ \cbhdr@ring@O?-[:-20]!{cbhdr@haworth@OH#1}
+ -[:-110]!{cbhdr@haworth@furanose@C2@OH#2}
+ -[:180,1.1954]!{cbhdr@haworth@furanose@C3@OH#3}
+ -[:110]?!{cbhdr@haworth@furanose@C4@OH#4@C5@OH#5}
+}
+
+%%%
+% pentoses
+% chain
+\cbhdr@newchain\cbhdr@aldopentose@haworth@chain#1#2#3{%
+ ?-[:-20,,,,draw=none](=_[:0]\cbhdr@anomer@O)
+ -[:-110]!{cbhdr@haworth@furanose@C2@OH#1}
+ -[:180,1.1954]!{cbhdr@haworth@furanose@C3@OH#2}
+ -[:110]?[,,{draw=none}](-[:90,.5]-[:150,.5]\cbhdr@HO{5})
+ !{cbhdr@haworth@furanose@C4@OH#3}
+}
+
+% pyranoses
+\cbhdr@newring\cbhdr@aldopentose@haworth@ring@pyranose#1#2#3#4{%
+ -[:30]
+ ?-\cbhdr@ring@O
+ -[:-30]!{cbhdr@haworth@OH#1}
+ \cbhdr@incr[:-150]!{cbhdr@haworth@C2@OH#2}
+ -[:-180,,,,\cbhdr@thick]!{cbhdr@haworth@C3@OH#3}
+ \cbhdr@decr[:150]?!{cbhdr@haworth@C4@OH#4}
+}
+
+% furanoses
+\cbhdr@newring\cbhdr@aldopentose@haworth@ring@furanose#1#2#3#4{%
+ \cbhdr@ring@O?-[:-20]!{cbhdr@haworth@OH#1}
+ -[:-110]!{cbhdr@haworth@furanose@C2@OH#2}
+ -[:180,1.1954]!{cbhdr@haworth@furanose@C3@OH#3}
+ -[:110]?(-[:90,.5]-[:150,.5]\cbhdr@HO{5})
+}
+
+%%%
+% tetroses
+% chain
+\cbhdr@define@chain@error{haworth}{tetrose}
+
+% pyranoses
+\cbhdr@define@ring@error{haworth}{tetrose}{pyranose}
+
+% furanoses
+\cbhdr@newring\cbhdr@aldotetrose@haworth@ring@furanose#1#2#3{%
+ \cbhdr@ring@O?-[:-20]!{cbhdr@haworth@OH#1}
+ -[:-110]!{cbhdr@haworth@furanose@C2@OH#2}
+ -[:180,1.1954]!{cbhdr@haworth@furanose@C3@OH#3}
+ -[:110]?
+}
+
+%%%
+% trioses
+% chain
+\cbhdr@define@chain@error{haworth}{triose}
+
+% pyranoses
+\cbhdr@define@ring@error{haworth}{triose}{pyranose}
+
+% furanoses
+\cbhdr@define@ring@error{haworth}{triose}{furanose}
+
+% --------------------------------------------------------------------------
+% Chair
+
+%%%
+% hexoses
+% chain
+\cbhdr@newchain\cbhdr@aldohexose@chair@chain#1#2#3#4{%
+ -[:-10]
+ ?(-[:150,.75]-[:90,.5,,1]\cbhdr@OH{6})!{cbhdr@chair@C5@OH#4}-[:10,,,,draw=none]
+ -[:-50,,1,,draw=none](=_[:70]\cbhdr@anomer@O)
+ \cbhdr@incr[:-170]!{cbhdr@chair@C2@OH#1}
+ -[:-190,,,,\cbhdr@thick]!{cbhdr@chair@C3@OH#2}
+ \cbhdr@decr[:130]?!{cbhdr@chair@C4@OH#3}
+}
+
+% pyranoses
+\cbhdr@newring\cbhdr@aldohexose@chair@ring@pyranose#1#2#3#4#5{%
+ -[:-10]
+ ?(-[:150,.75]-[:90,.5,,1]\cbhdr@OH{6})-[:10]\cbhdr@ring@O
+ -[:-50]!{cbhdr@chair@OH#1}
+ \cbhdr@incr[:170]!{cbhdr@chair@C2@OH#2}
+ -[:190,,,,\cbhdr@thick]!{cbhdr@chair@C3@OH#3}
+ \cbhdr@decr[:130]?!{cbhdr@chair@C4@OH#4}
+}
+
+% furanoses
+\newrobustcmd*\cbhdr@aldohexose@chair@ring@furanose{%
+ \cbhdr@chair@error{furanose rings}%
+}
+
+%%%
+% pentoses
+\cbhdr@define@chair@errors{pentose}
+
+%%%
+% tetroses
+\cbhdr@define@chair@errors{tetrose}
+
+%%%
+% trioses
+\cbhdr@define@chair@errors{triose}
+
+
+% ==========================================================================
+% the user commands - built from the commands above using the already
+% mentioned naming scheme
+%
+% <module>@<model>@<chain>/<ring>(@<ringtype>)
+
+\newcommand*\cbhdr@model{} % fischer/haworth/chair
+\newcommand*\cbhdr@fischer{} % @skeleton
+\newcommand*\cbhdr@form{} % chain/ring
+\newcommand*\cbhdr@chain{chain}
+\newcommand*\cbhdr@ring{ring@\cbhdr@ringtype}
+\newcommand*\cbhdr@ringtype{} % pyranose/furanose
+\newcommand*\cbhdr@ringtype@default{}
+
+% --------------------------------------------------------------------------
+% options for the user command:
+\pgfkeys{
+ cbhdr/.cd,
+ model/.is choice ,
+ model/fischer/.is choice ,
+ model/fischer/skeleton/.code = \def\cbhdr@model{fischer@skeleton} ,
+ model/fischer/full/.code = \def\cbhdr@model{fischer} ,
+ model/fischer/.default = full ,
+ model/haworth/.code = \def\cbhdr@model{haworth} ,
+ model/chair/.code = \def\cbhdr@model{chair} ,
+ chain/.code = \def\cbhdr@constitution{chain} ,
+ ring/.is choice ,
+ ring/true/.code = \def\cbhdr@constitution{ring@\cbhdr@ringtype@default} ,
+ ring/pyranose/.code = \def\cbhdr@constitution{ring@pyranose} ,
+ ring/furanose/.code = \def\cbhdr@constitution{ring@furanose} ,
+ ring/.default = true ,
+ anomer/.is choice ,
+ anomer/alpha/.code = \def\cbhdr@anomer{alpha} ,
+ anomer/beta/.code = \def\cbhdr@anomer{beta} ,
+ anomer/undetermined/.code = \def\cbhdr@anomer{undetermined} ,
+ length/.is choice ,
+ length/6/.code =
+ \def\cbhdr@ringtype@default{pyranose}
+ \def\cbhdr@length{aldohexose} ,
+ length/5/.code =
+ \def\cbhdr@ringtype@default{furanose}
+ \def\cbhdr@length{aldopentose} ,
+ length/4/.code =
+ \def\cbhdr@ringtype@default{furanose}
+ \def\cbhdr@length{aldotetrose} ,
+ length/3/.code =
+ % doesn't matter: will cause an error anyway
+ \def\cbhdr@ringtype@default{pyranose}
+ \def\cbhdr@length{aldotriose} ,
+ hexose/.style = { length=6 } ,
+ pentose/.style = { length=5 } ,
+ tetrose/.style = { length=4 } ,
+ triose/.style = { length=3 } ,
+ 3d/.is choice ,
+ 3d/true/.code =
+ \def\cbhdr@decr{>}
+ \def\cbhdr@thick{line width=3pt}
+ \def\cbhdr@incr{<} ,
+ 3d/false/.code =
+ \def\cbhdr@decr{-}
+ \def\cbhdr@thick{}
+ \def\cbhdr@incr{-} ,
+ 3d/.default = true ,
+ defaults/.style = {
+ model = fischer ,
+ chain ,
+ anomer = alpha ,
+ length = 6
+ } ,
+ color/.code 2 args = \cbhdr@defcolor{#1}{#2}
+}
+\pgfqkeys{/cbhdr}{defaults}
+
+% --------------------------------------------------------------------------
+% the user command:
+\newrobustcmd*\cbhdr@carbohydrate[2]{%
+ \begingroup
+ \pgfqkeys{/cbhdr}{defaults,#1}%
+ \csuse{cbhdr@\cbhdr@length @\cbhdr@model @\cbhdr@constitution}{#2}%
+ \endgroup
+}
+
+\newrobustcmd*\carbohydrate[2][]{\cbhdr@carbohydrate{#1}{#2}}
+
+% ==========================================================================
+% a command to define ready made carbohydrates
+
+\newrobustcmd*\newaldose[1]{%
+ \@ifnextchar[ % ]
+ {\cbhdr@newaldose{#1}}
+ {\cbhdr@newaldose{#1}[]}%
+}
+
+\protected\def\cbhdr@newaldose#1[#2]#3{%
+ \cbhdr@expand@x
+ \pgfkeys{
+ cbhdr/.cd,
+ \cbhdr@stripbs#1-defaults/.style={\unexpanded{#2}}
+ }%
+ \newrobustcmd*#1[1][]{%
+ \expandafter\cbhdr@carbohydrate\expandafter{\cbhdr@stripbs#1-defaults,##1}{#3}%
+ }%
+}
+
+\newrobustcmd*\renewaldose[1]{%
+ \@ifnextchar[ % ]
+ {\cbhdr@renewaldose{#1}}
+ {\cbhdr@renewaldose{#1}[]}%
+}
+
+\protected\def\cbhdr@renewaldose#1[#2]#3{%
+ \cbhdr@expand@x
+ \pgfkeys{
+ cbhdr/.cd,
+ \cbhdr@stripbs#1-defaults/.style={\unexpanded{#2}}
+ }%
+ \renewrobustcmd*#1[1][]{%
+ \expandafter\cbhdr@carbohydrate\expandafter{\cbhdr@stripbs#1-defaults,##1}{#3}%
+ }%
+}
+
+% ==========================================================================
+% predefined carbohydrates:
+% aldohexoses:
+\newaldose \allose [hexose]{rrrr}
+\newaldose \altrose [hexose]{lrrr}
+\newaldose \glucose [hexose]{rlrr}
+\newaldose \gulose [hexose]{rrlr}
+\newaldose \mannose [hexose]{llrr}
+\newaldose \idose [hexose]{lrlr}
+\newaldose \galactose[hexose]{rllr}
+\newaldose \talose [hexose]{lllr}
+
+% aldopentoses:
+\newaldose \ribose [pentose]{rrr}
+\newaldose \arabinose[pentose]{lrr}
+\newaldose \xylose [pentose]{rlr}
+\newaldose \lyxose [pentose]{llr}
+
+\newaldose \desoxyribose[pentose]{0rr}
+
+% aldotetroses:
+\newaldose \erythrose[tetrose]{rr}
+\newaldose \threose [tetrose]{lr}
+
+% aldotrioses:
+\newaldose \glycerinaldehyde[triose]{r}
+
+% ==========================================================================
+% setup commands
+% general defaults:
+\newrobustcmd*\setcarbohydrates[1]{%
+ \pgfkeys{
+ cbhdr/.cd ,
+ defaults/.style = {#1} ,
+ defaults
+ }%
+}
+
+% defaults for particular carbohydrate defined with \newaldose:
+\newrobustcmd*\setcarbohydratedefaults[2]{%
+ \edef\cbhdr@tmpa{\cbhdr@stripbs#1}%
+ \pgfkeys{
+ cbhdr/.cd ,
+ \cbhdr@tmpa-defaults/.style = { #2 } ,
+ \cbhdr@tmpa-defaults
+ }%
+}
+
+\endinput
+% ==========================================================================
+% HISTORY:
+
+% ==========================================================================
+% TODO:
+- Ringe fuer L-Saccharide
+- Ketten für Tri- Tetr- und Pentosen
+- Optionen für Farben
+
+- Ketosen - viell. nur Fructose
+
+- Optionen für oxidierte u reduzierte Formen?
+