stable 2010-05-24 13:10

1 files changed, 456 insertions, 0 deletions

diff --git a/tex/context/base/x-newcml.tex b/tex/context/base/x-newcml.tex
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+%D \module
+%D   [       file=x-newmml,
+%D        version=2006.04.09, % reimplementation
+%D          title=\CONTEXT\ XML Macros,
+%D       subtitle=ChemML,
+%D         author=Hans Hagen,
+%D           date=\currentdate,
+%D      copyright={PRAGMA ADE}]
+%C
+%C This module is part of the \CONTEXT\ macro||package and is
+%C therefore copyrighted by \PRAGMA. See mreadme.pdf for
+%C details.
+
+%D This used to be an xtag filter using remapping but the
+%D following is nore in sync with the new mathml methods.
+
+\writestatus{loading}{ConTeXt XML Macros / ChemML}
+
+\useXMLfilter[stk]
+
+\unprotect
+
+\def\setupCMLappearance[#1]{\dodoubleargument\getparameters[@@CML#1]}
+
+\defineXMLdirective [chemml] \setupCMLappearance
+
+\defineXMLargument [chem]  \automathematics    % \rm
+\defineXMLargument [ichem] \inlinemathematics  % \rm
+\defineXMLargument [dchem] \displaymathematics % \rm
+
+\def\doifnotXMLparzero#1#2#3%
+  {\ifcase\XMLpar{#1}{#2}{0}\else#3{\XMLpar{#1}{#2}{0}}\fi}
+
+\defineXMLargument [caption] \doCMLcaption
+
+\let\CMLtopcaption\empty
+\let\CMLbotcaption\empty
+
+\chardef\CMLcaptionmode\plusone
+
+\def\doCMLcaption#1%
+  {\ifcase\CMLcaptionmode
+     % can't happen
+   \or
+     \def\CMLbotcaption{#1}%
+     \chardef\CMLcaptionmode\plustwo
+   \or
+     \def\CMLtopcaption{#1}%
+     \chardef\CMLcaptionmode\plusthree
+   \fi}
+
+\def\resetCMLcaption
+  {\let\CMLtopcaption\empty
+   \let\CMLbotcaption\empty
+   \chardef\CMLcaptionmode\plusone}
+
+\resetCMLcaption
+
+\def\doCMLtext#1%
+  {\ifx\CMLtopcaption\empty
+     \setbox0\null
+   \else
+     \setbox0\hbox{\txx\setstrut\strut\ignorespaces\CMLtopcaption\unskip}%
+   \fi
+   \setbox2\hbox{\ignorespaces\strut#1\unskip}%
+   \ifx\CMLbotcaption\empty
+     \setbox4\null
+   \else
+     \setbox4\hbox{\txx\setstrut\strut\ignorespaces\CMLbotcaption\unskip}%
+   \fi
+   \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\CMLscript#1%
+  {$\scriptscriptstyle\ignorespaces#1\unskip$}
+
+% \startsetups cml:flush:all
+%     \ignorespaces
+%     \XMLallnamed{atom,bond,singlebond,doublebond,triplebond}
+%     \removeunwantedspaces
+% \stopsetups
+
+\newcounter\currentCMLatom
+\newcounter\nofCMLatoms
+
+\defineXMLenvironmentsave
+  [atom]
+  [n=0,weight=0,protons=0,charge=0]
+  {\directsetup{cml:atom:start}}
+  {\directsetup{cml:atom:stop}}
+
+\startsetups cml:atom:start
+  \removeunwantedspaces
+\stopsetups
+
+\startsetups cml:atom:stop
+    \increment\currentCMLatom
+    \resetCMLcaption
+    \doCMLtext {
+        \bgroup
+        \lohi {
+            \doifnotXMLparzero{atom}{protons}\CMLscript
+        } {
+            \doifnotXMLparzero{atom}{weight}\CMLscript
+        }
+        \ignorespaces
+        \XMLflush{atom}
+        \removeunwantedspaces
+        \lohi {
+            \doifnotXMLparzero{atom}{n}\CMLscript
+        } {
+            \ifnum\nofCMLatoms=\currentCMLatom\relax
+                \doifnotXMLparzero{ion}{charge}\CMLscript
+            \else
+                \doifnotXMLparzero{atom}{charge}\CMLscript
+            \fi
+        }
+      \egroup
+    }
+   \ignorespaces
+\stopsetups
+
+\defineXMLnested % why not environment
+  [molecule]
+  [n=0]
+  {\directsetup{cml:molecule:start}}
+  {\directsetup{cml:molecule:stop}}
+
+\startsetups cml:molecule:start
+    \removeunwantedspaces
+    \begingroup
+    \startsavingXMLelements
+    \ignorespaces
+\stopsetups
+
+\startsetups cml:molecule:stop
+    \removeunwantedspaces
+    \stopsavingXMLelements
+    \resetCMLcaption
+    \XMLfirstnamed{caption}
+    \doCMLtext {
+        \newcounter\currentCMLatom
+        \newcounter\nofCMLatoms
+        \doifnotXMLparzero{molecule}{n}\firstofoneargument
+        \ignorespaces
+        \XMLallnamed{atom,ion,bond,singlebond,doublebond,triplebond}
+        \removeunwantedspaces
+    }
+    \endgroup
+    \ignorespaces
+\stopsetups
+
+\setupCMLappearance [ion] [\c!alternative=\v!a]
+
+\defineXMLnested
+  [ion]
+  [n=0,charge=0]
+  {\directsetup{cml:ion:start}}
+  {\directsetup{cml:ion:stop}}
+
+\startsetups cml:ion:start
+    \begingroup
+    \startsavingXMLelements
+\ignorespaces
+\stopsetups
+
+\startsetups cml:ion:stop
+    \removeunwantedspaces
+    \stopsavingXMLelements
+    \resetCMLcaption
+    \XMLfirstnamed{caption}
+    \doCMLtext {
+        \newcounter\currentCMLatom
+        \newcounter\nofCMLatoms
+        \doifnotXMLparzero{ion}{n}\firstofoneargument
+        \doifelse\@@CMLionalternative\v!b {
+            [\ignorespaces
+            \XMLallnamed{atom,bond,singlebond,doublebond,triplebond}
+            \removeunwantedspaces]
+            \high {
+                \doifnotXMLparzero{ion}{charge}\CMLscript
+            }
+        } {
+            \countXMLnamedstack{atom}
+            \edef\nofCMLatoms{\the\scratchcounter}% todo: \nofXMLchildren
+            \ignorespaces
+            \XMLallnamed{atom,bond,singlebond,doublebond,triplebond}
+            \removeunwantedspaces
+        }
+    }
+    \endgroup
+    \ignorespaces
+\stopsetups
+
+\let\doCMLsymbol\gobbleoneargument
+\let\doCMLarrow \gobblethreearguments
+
+\defineXMLenvironment
+  [reaction]
+  {\directsetup{cml:reaction:start}}
+  {\directsetup{cml:reaction:stop}}
+
+\startsetups cml:reaction:start
+    \begingroup
+    \let\doCMLsymbol\dodoCMLsymbol
+    \let\doCMLarrow \dodoCMLarrow
+\stopsetups
+
+\startsetups cml:reaction:stop
+    \endgroup
+\stopsetups
+
+\defineXMLcommand [plus]  {\doCMLsymbol{+}}
+\defineXMLcommand [minus] {\doCMLsymbol{-}}
+\defineXMLcommand [equal] {\doCMLsymbol{=}}
+
+\def\dodoCMLsymbol#1%
+  {\removeunwantedspaces\quad
+   \mathop{#1}%
+   \quad\kern\zeropoint\ignorespaces}
+
+\defineXMLcommand [gives]       {\resetCMLcaption\doCMLgives}
+\defineXMLcommand [equilibrium] {\resetCMLcaption\doCMLequilibrium}
+\defineXMLcommand [mesomeric]   {\resetCMLcaption\doCMLmesomeric}
+
+\def\dodoCMLarrow#1%
+  {\removeunwantedspaces\quad
+   \doCMLtext{$\vcenter{\offinterlineskip\halign{##\cr\hskip3em\cr#1\cr}}$}%
+   \quad\kern\zeropoint\ignorespaces}
+
+\def\doCMLgives
+  {\doCMLarrow{\rightarrowfill}}
+
+\def\doCMLequilibrium
+  {\doCMLarrow{\rightarrowfill\cr\noalign{\nointerlineskip}\leftarrowfill}}
+
+\def\doCMLmesomeric
+  {\doCMLarrow{$\leftarrow\hskip-1em$\rightarrowfill}}
+
+\defineXMLcommand [bond]       [n=1] \doCMLbond
+\defineXMLcommand [singlebond] [n=1] \doCMLsinglebond
+\defineXMLcommand [doublebond] [n=1] \doCMLdoublebond
+\defineXMLcommand [triplebond] [n=1] \doCMLtriplebond
+
+\def\doCMLbond
+  {\ifcase\XMLop{n}\relax
+     \doCMLsinglebond
+   \or
+     \doCMLdoublebond
+   \or
+     \doCMLtriplebond
+   \fi}
+
+\def\doCMLbond
+  {\removeunwantedspaces
+   \hrule \!!width \hsize \!!height .1ex\relax % .4pt
+   \ignorespaces}
+
+\def\dodoCMLbond#1#2#3%
+  {\removeunwantedspaces
+   \begingroup
+   \setbox\scratchbox\hbox{$M$}%
+   \vbox to \ht\scratchbox
+     {\hsize\wd\scratchbox
+      \vskip.1\wd\scratchbox
+      #1\vfill#2\vfill#3%
+      \vskip.1\wd\scratchbox}%
+   \endgroup
+   \ignorespaces}
+
+\def\doCMLsinglebond{\dodoCMLbond\relax    \doCMLbond\relax      }
+\def\doCMLdoublebond{\dodoCMLbond\doCMLbond\relax    \doCMLbond}
+\def\doCMLtriplebond{\dodoCMLbond\doCMLbond\doCMLbond\doCMLbond}
+
+% extensions (uses m-chemic, which thenneeds to be loaded)
+
+% <dchem>
+%   <structure>
+%     <component>
+%       <graphic>SIX,B</graphic>
+%       <graphic>R135</graphic>
+%     </component>
+%     <component>
+%       <graphic>R246</graphic>
+%     </component>
+%     <component>
+%       <graphic>RZ</graphic>
+%       <text>A,B,C,D,E,F</text>
+%     </component>
+%     <component>
+%       <graphic>Z</graphic>
+%       <oxidation n="3">A</oxidation>
+%       <annotation location="tl">
+%         <text>B</text>
+%         <caption>x</caption>
+%       </annotation>
+%       <oxidation n="3" sign="+">C</oxidation>
+%       <text>D,E,F</text>
+%     </component>
+%   </structure>
+%   <structure>
+%     <component>
+%       <graphic>SIX,B</graphic>
+%       <graphic>r135</graphic>
+%     </component>
+%     <component>
+%       <graphic>R246</graphic>
+%     </component>
+%     <component>
+%       <graphic>RZ</graphic>
+%       <text>A,B,C,D,E,F</text>
+%     </component>
+%   </structure>
+% </dchem>
+
+\ifx\XMLttoks \undefined \newtoks \XMLttoks \fi
+\ifx\XMLgtoks \undefined \newtoks \XMLgtoks \fi
+
+\ifx\startchemical\undefined
+  \def\startchemical   {\hbox{module chemic is not loaded}}
+  \let\stopchemical    \relax
+  \def\chemical[#1][#2]{}
+\fi
+
+\defineXMLenvironment
+  [structure]
+  {\startchemical
+   \ignorespaces}
+  {\removeunwantedspaces
+   \stopchemical}
+
+\defineXMLenvironment
+  [component]
+  {\global\XMLgtoks\emptytoks
+   \global\XMLttoks\emptytoks
+   \defineXMLargument[graphic]{\dogetCMLgraphic}%
+   \defineXMLargument[text]   {\dogetCMLtext}%
+   \ignorespaces}
+  {\removeunwantedspaces
+   \expanded{\chemical[\the\XMLgtoks][\the\XMLttoks]}%
+   \ignorespaces}
+
+\def\dogetCMLgraphic#1%
+  {\doifelsenothing{\the\XMLgtoks}
+     {\uppercase{\doglobal\appendtoks #1\to\XMLgtoks}}
+     {\uppercase{\doglobal\appendtoks,#1\to\XMLgtoks}}%
+   \ignorespaces}
+
+\def\dogetCMLtext#1%
+  {\doifelsenothing{\the\XMLttoks}
+     {\uppercase{\doglobal\appendtoks #1\to\XMLttoks}}
+     {\uppercase{\doglobal\appendtoks,#1\to\XMLttoks}}%
+   \ignorespaces}
+
+\defineXMLargument
+  [oxidation]
+  [sign=,n=1]
+  {\doCMLoxidation}
+
+\def\doCMLoxidation#1%
+  {\expanded{\dogetCMLtext{\noexpand\chemicaloxidation{\XMLop{sign}}{\XMLop{n}}{#1}}}%
+   \ignorespaces}
+
+% \defineXMLenvironment
+%   [annotation]
+%   [location=]
+%   {\defineXMLsave[text]%
+%    \defineXMLsave[caption]}
+%   {\removeunwantedspaces
+%    \processaction
+%      [\XMLpar{annotation}{location}{r}]
+%      [ t=>\dodoCMLannotation\chemicaltop,
+%        b=>\dodoCMLannotation\chemicalbottom,
+%        l=>\dodoCMLannotation\chemicalleft,
+%        r=>\dodoCMLannotation\chemicalright,
+%       lc=>\dodoCMLannotation\chemicalleftcentered,
+%       rc=>\dodoCMLannotation\chemicalrightcentered,
+%       tl=>\dodoCMLannotation\chemicaltopleft,
+%       bl=>\dodoCMLannotation\chemicalbottomleft,
+%       tr=>\dodoCMLannotation\chemicaltopright,
+%       br=>\dodoCMLannotation\chemicalbottomright,
+%       lt=>\dodoCMLannotation\chemicallefttop,
+%       lb=>\dodoCMLannotation\chemicalleftbottom,
+%       rt=>\dodoCMLannotation\chemicalrighttop,
+%       rb=>\dodoCMLannotation\chemicalrightbottom,
+%        x=>\dodoCMLannotation\chemicaltighttext,
+%       sl=>\dodoCMLannotation\chemicalsmashedleft,
+%       sm=>\dodoCMLannotation\chemicalsmashedmiddle,
+%       sr=>\dodoCMLannotation\chemicalsmashedright]%
+%    \ignorespaces}
+
+% todo: generic mapper t -> top etc
+
+\mapXMLvalue {cml:a:l} {t}  {\dodoCMLannotation\chemicaltop}
+\mapXMLvalue {cml:a:l} {b}  {\dodoCMLannotation\chemicalbottom}
+\mapXMLvalue {cml:a:l} {l}  {\dodoCMLannotation\chemicalleft}
+\mapXMLvalue {cml:a:l} {r}  {\dodoCMLannotation\chemicalright}
+\mapXMLvalue {cml:a:l} {lc} {\dodoCMLannotation\chemicalleftcentered}
+\mapXMLvalue {cml:a:l} {rc} {\dodoCMLannotation\chemicalrightcentered}
+\mapXMLvalue {cml:a:l} {tl} {\dodoCMLannotation\chemicaltopleft}
+\mapXMLvalue {cml:a:l} {bl} {\dodoCMLannotation\chemicalbottomleft}
+\mapXMLvalue {cml:a:l} {tr} {\dodoCMLannotation\chemicaltopright}
+\mapXMLvalue {cml:a:l} {br} {\dodoCMLannotation\chemicalbottomright}
+\mapXMLvalue {cml:a:l} {lt} {\dodoCMLannotation\chemicallefttop}
+\mapXMLvalue {cml:a:l} {lb} {\dodoCMLannotation\chemicalleftbottom}
+\mapXMLvalue {cml:a:l} {rt} {\dodoCMLannotation\chemicalrighttop}
+\mapXMLvalue {cml:a:l} {rb} {\dodoCMLannotation\chemicalrightbottom}
+\mapXMLvalue {cml:a:l} {x}  {\dodoCMLannotation\chemicaltighttext}
+\mapXMLvalue {cml:a:l} {sl} {\dodoCMLannotation\chemicalsmashedleft}
+\mapXMLvalue {cml:a:l} {sm} {\dodoCMLannotation\chemicalsmashedmiddle}
+\mapXMLvalue {cml:a:l} {sr} {\dodoCMLannotation\chemicalsmashedright}
+
+% \mapXMLvalue {cml:a:l} {cl} {\dodoCMLannotation\chemicalleftcentered}
+% \mapXMLvalue {cml:a:l} {cr} {\dodoCMLannotation\chemicalrightcentered}
+% \mapXMLvalue {cml:a:l} {lt} {\dodoCMLannotation\chemicaltopleft}
+% \mapXMLvalue {cml:a:l} {lb} {\dodoCMLannotation\chemicalbottomleft}
+% \mapXMLvalue {cml:a:l} {rt} {\dodoCMLannotation\chemicaltopright}
+% \mapXMLvalue {cml:a:l} {rb} {\dodoCMLannotation\chemicalbottomright}
+% \mapXMLvalue {cml:a:l} {tl} {\dodoCMLannotation\chemicallefttop}
+% \mapXMLvalue {cml:a:l} {bl} {\dodoCMLannotation\chemicalleftbottom}
+% \mapXMLvalue {cml:a:l} {tr} {\dodoCMLannotation\chemicalrighttop}
+% \mapXMLvalue {cml:a:l} {br} {\dodoCMLannotation\chemicalrightbottom}
+% \mapXMLvalue {cml:a:l} {ls} {\dodoCMLannotation\chemicalsmashedleft}
+% \mapXMLvalue {cml:a:l} {ms} {\dodoCMLannotation\chemicalsmashedmiddle}
+% \mapXMLvalue {cml:a:l} {rs} {\dodoCMLannotation\chemicalsmashedright}
+
+\defineXMLenvironment
+  [annotation]
+  [location=]
+  {\pushXMLmeaning{text}%
+   \pushXMLmeaning{caption}%
+   \defineXMLsave[text]%
+   \defineXMLsave[caption]}
+  {\removeunwantedspaces
+   \XMLval{cml:a:l}{\XMLpar{annotation}{location}{r}}{\XMLflush{text}}%
+   \popXMLmeaning{text}%
+   \popXMLmeaning{caption}%
+   \ignorespaces}
+
+\def\dodoCMLannotation#1%
+  {\expanded{\dogetCMLtext{\noexpand#1{\XMLflush{caption}}{\XMLflush{text}}}}}
+
+\defineXMLenvironment
+  [forever]
+  {\left[}
+  {\right]}
+
+\protect \endinput