%D \module
%D [ file=x-cml,
%D version=2007.09.03, % reimplementation
%D title=\CONTEXT\ XML Modules,
%D subtitle=MkIV ChemML renderer,
%D author=Hans Hagen,
%D date=\currentdate,
%D copyright={PRAGMA ADE \& \CONTEXT\ Development Team}]
%C
%C This module is part of the \CONTEXT\ macro||package and is
%C therefore copyrighted by \PRAGMA. See mreadme.pdf for
%C details.
% This needs an update!
\writestatus{loading}{ConTeXt XML Macros / Chemistry}
\registerctxluafile{x-chemml}{}
\def\ctxmodulechemml#1{\ctxlua{moduledata.chemml.#1}}
%D The following code assumes a load||flush approach to \XML.
\unprotect
\startxmlsetups xml:cml:process
\xmlstrip {#1} {cml:chem|cml:ichem|cml:dchem|cml:reaction|cml:molecule|cml:ion|cml:structure}
\xmlsetsetup {#1} {cml:*} {cml:*}
\xmlsetsetup {#1} {cml:gives|cml:equilibrium|cml:mesomeric} {cml:arrow}
\xmlsetsetup {#1} {cml:plus|cml:minus|cml:equal} {cml:operator}
\xmlsetsetup {#1} {cml:bond|cml:singlebond|cml:doublebound|cml:triplebond} {cml:bond}
\xmlsetsetup {#1} {pi::chemml} {cml:pi}
\stopxmlsetups
\xmlregistersetup{xml:cml:process}
\xmlregisterns{cml}{chemml}
\unexpanded\def\setupCMLappearance[#1]{\dodoubleargument\getparameters[@@CML#1]} % old stuff
\setupCMLappearance [ion] [\c!alternative=\v!a]
\def\doifelseCMLvariable#1#2#3% id key value
{\doifelse{\xmlatt{#1}{#2}}{#3}
\firstoftwoarguments
{\doifelse{\getvalue{@@CML\xmltag{#1}#2}}{#3}
\firstoftwoarguments
\secondoftwoarguments}}
\startxmlsetups cml:pi
\ctxmodulechemml{pi(#1)}
\stopxmlsetups
\startxmlsetups cml:chem
\automathematics{\xmlflush{#1}}
\stopxmlsetups
\startxmlsetups cml:ichem
\inlinemathematics{\xmlflush{#1}}
\stopxmlsetups
\startxmlsetups cml:dchem
\displaymathematics{\xmlflush{#1}}
\stopxmlsetups
\startxmlsetups cml:reaction
\xmlflush{#1}
\stopxmlsetups
\unexpanded\def\doCMLtext#1#2#3% main top bot
{\setbox0\hbox{\doifsomething{#2}{\txx\setstrut\strut\ignorespaces#2\unskip}}%
\setbox2\hbox{\ignorespaces\strut#1\unskip}%
\setbox4\hbox{\doifsomething{#3}{\txx\setstrut\strut\ignorespaces#3\unskip}}%
\scratchdimen=\wd2\advance\scratchdimen-.5em
\ifdim\wd0>\scratchdimen
\setbox0\hbox spread .5em{\hss\box0\hss}%
\fi
\ifdim\wd4>\scratchdimen
\setbox4\hbox spread .5em{\hss\box4\hss}%
\fi
\setbox6=\vbox
{\offinterlineskip\halign{\hss##\hss\cr\copy0\cr\copy2\cr\copy4\cr}}%
\hbox{\lower\ht4\hbox{\lower\dp2\box6}}}
\def\doCMLamount#1%
{\scratchcounter0\xmlatt{#1}{n}\relax
\ifnum\scratchcounter>0 \number\scratchcounter \fi}
\startxmlsetups cml:molecule
\doCMLtext
{\doCMLamount{#1}
\xmlall{#1}{cml:atom|cml:bond|cml:singlebond|cml:doublebond|cml:triplebond}}
{\xmlindex{#1}{cml:caption}{2}}
{\xmlindex{#1}{cml:caption}{1}}
\stopxmlsetups
\startxmlsetups cml:atom
\doCMLtext {
\lohi {
\normalstartimath
\tfxx\xmlatt{#1}{protons}%
\normalstopimath
} {
\normalstartimath
\tfxx\xmlatt{#1}{weight}%
\normalstopimath
}
\xmlflush{#1}
\lohi {
\normalstartimath
\tfxx\xmlatt{#1}{n}%
\normalstopimath
} {
\normalstartimath
\tfxx\xmlatt{#1}{charge}%
\normalstopimath
}
}
{\xmlindex{#1}{cml:caption}{2}}
{\xmlindex{#1}{cml:caption}{1}}
\stopxmlsetups
\startxmlsetups cml:ion
\doifelseCMLvariable{#1}{alternative}{b} {
\left[
\doCMLtext
{\doCMLamount{#1}
\xmlall{#1}{cml:atom}}
{\xmlindex{#1}{cml:caption}{2}}
{\xmlindex{#1}{cml:caption}{1}}
\right]
} {
\doCMLtext
{\doCMLamount{#1}
\xmlall{#1}{cml:atom}}
{\xmlindex{#1}{cml:caption}{2}}
{\xmlindex{#1}{cml:caption}{1}}
}
\high {\xmlatt{#1}{charge}}
\stopxmlsetups
\def\doCMLgives {\xrightarrow}
\def\doCMLequilibrium{\xleftrightarrow}
\def\doCMLmesomeric {\xrightoverleftarrow}
\def\doCMLplus {+}
\def\doCMLminus {-}
\def\doCMLequal {=}
\startxmlsetups cml:arrow
\quad
\executeifdefined{doCML\xmlname{#1}}\doCMLgives{\tf\xmlindex{#1}{cml:caption}{2}}{\tf\xmlindex{#1}{cml:caption}{1}}
\quad
\stopxmlsetups
\startxmlsetups cml:operator
\quad
\mathop{\executeifdefined{doCML\xmlname{#1}}\doCMLplus}
\quad
\stopxmlsetups
\startxmlsetups cml:bond
\executeifdefined{doCML\xmlname{#1}} {
\ifcase0\xmlatt{#1}{n}\relax
\doCMLsinglebond
\or
\doCMLdoublebond
\or
\doCMLtriplebond
\fi
}
\stopxmlsetups
\def\doCMLbond
{\hrule\s!width\hsize\s!height.1ex\relax}
\def\dodoCMLbond#1#2#3%
{\begingroup
\setbox\scratchbox\hbox{\normalstartimath M\normalstopimath}%
\vbox to \ht\scratchbox
{\hsize\wd\scratchbox
\vskip.1\wd\scratchbox
#1\vfill#2\vfill#3%
\vskip.1\wd\scratchbox}%
\endgroup}
\def\doCMLsinglebond{\dodoCMLbond\relax \doCMLbond\relax }
\def\doCMLdoublebond{\dodoCMLbond\doCMLbond\relax \doCMLbond}
\def\doCMLtriplebond{\dodoCMLbond\doCMLbond\doCMLbond\doCMLbond}
\startxmlsetups cml:structure
\startchemical
\xmlall{#1}{cml:component}
\stopchemical
\stopxmlsetups
% It makes not much sense to adapt ppchtex to accept different input. Maybe some day.
\startxmlsetups cml:component
\expanded {
\chemical
[\ctxmodulechemml{do_graphic("#1")}]
[\ctxmodulechemml{no_graphic("#1")}]
}
\stopxmlsetups
\unexpanded\def\doCMLannotation#1% #2#3% loc caption text
{\xmlval{cml:a:l}{#1}{\chemicalright}}% {#2}{#3}}
\xmlmapvalue {cml:a:l} {t} {\chemicaltop}
\xmlmapvalue {cml:a:l} {b} {\chemicalbottom}
\xmlmapvalue {cml:a:l} {l} {\chemicalleft}
\xmlmapvalue {cml:a:l} {r} {\chemicalright}
\xmlmapvalue {cml:a:l} {lc} {\chemicalleftcentered} % \xmlmapvalue {cml:a:l} {cl} {\chemicalleftcentered}
\xmlmapvalue {cml:a:l} {rc} {\chemicalrightcentered} % \xmlmapvalue {cml:a:l} {cr} {\chemicalrightcentered}
\xmlmapvalue {cml:a:l} {tl} {\chemicaltopleft} % \xmlmapvalue {cml:a:l} {lt} {\chemicaltopleft}
\xmlmapvalue {cml:a:l} {bl} {\chemicalbottomleft} % \xmlmapvalue {cml:a:l} {lb} {\chemicalbottomleft}
\xmlmapvalue {cml:a:l} {tr} {\chemicaltopright} % \xmlmapvalue {cml:a:l} {rt} {\chemicaltopright}
\xmlmapvalue {cml:a:l} {br} {\chemicalbottomright} % \xmlmapvalue {cml:a:l} {rb} {\chemicalbottomright}
\xmlmapvalue {cml:a:l} {lt} {\chemicallefttop} % \xmlmapvalue {cml:a:l} {tl} {\chemicallefttop}
\xmlmapvalue {cml:a:l} {lb} {\chemicalleftbottom} % \xmlmapvalue {cml:a:l} {bl} {\chemicalleftbottom}
\xmlmapvalue {cml:a:l} {rt} {\chemicalrighttop} % \xmlmapvalue {cml:a:l} {tr} {\chemicalrighttop}
\xmlmapvalue {cml:a:l} {rb} {\chemicalrightbottom} % \xmlmapvalue {cml:a:l} {br} {\chemicalrightbottom}
\xmlmapvalue {cml:a:l} {x} {\chemicaltighttext}
\xmlmapvalue {cml:a:l} {sl} {\chemicalsmashedleft} % \xmlmapvalue {cml:a:l} {ls} {\chemicalsmashedleft}
\xmlmapvalue {cml:a:l} {sm} {\chemicalsmashedmiddle} % \xmlmapvalue {cml:a:l} {ms} {\chemicalsmashedmiddle}
\xmlmapvalue {cml:a:l} {sr} {\chemicalsmashedright} % \xmlmapvalue {cml:a:l} {rs} {\chemicalsmashedright}
\startxmlsetups cml:forever
\left[\xmlflush{#1}\right]
\stopxmlsetups
% \starttext
% \xmlprocess{main}{cmltest.xml}{xml:process}
% \stoptext
\protect \endinput