{\catcode`\|=0 |catcode`|\=12 |obeyspaces |let|m=|message
|m{ }
|m{ These macros may be used free of charge and without authorization }
|m{ for scientific work only. Written permission is required for any }
|m{ commercial use. If used in publications, citation similar to the }
|m{ following reference is required: }
|m{ }
|m{ Michael Ramek, }
|m{ ``Chemical Structure Formul\ae\ and x/y-Diagrams with \TeX'', }
|m{ in }
|m{ ``\TeX: Applications, Uses, Methods, Proceedings of the \TeX88 }
|m{ Conference'', }
|m{ edited by Malcolm Clark, }
|m{ published by Ellis Horwood Publishers, Chichester, UK, }
|m{ pages 227--258 }
|m{ }
|m{ Questions and inquiries should be addressed to the author: }
|m{ }
|m{ Michael Ramek }
|m{ Institut f\"ur Physikalische und Theoretische Chemie, }
|m{ Technische Universit\"at Graz }
|m{ Rechbauerstra{\ss}e 12 }
|m{ A--8010 Graz }
|m{ Austria }
|m{ }|m{}}
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\advance\dimen21 by\dimen30\divide\dimen21 by2%
\dimen22\dimen35\advance\dimen22 by\dimen31%
\divide\dimen22 by2\divide\dimen11 by\dimen14%
\divide\dimen15 by\dimen19\count253\dimen11%
\count254\dimen15\dimen36\dimen25\divide\dimen36 by1000%
\multiply\dimen36 by\count253\divide\dimen21 by1000%
\multiply\dimen21 by\count254\advance\dimen36 by-\dimen21%
\advance\dimen36 by\dimen22\advance\dimen36 by-\dimen26%
\advance\count253 by-\count254\divide\dimen36 by\count253%
\dimen37\dimen36\multiply\dimen36 by1000%
\multiply\dimen37 by\count254\advance\dimen37 by-\dimen21%
\advance\dimen37 by\dimen22\fi\fi\fi\relax%
\ifnum\count251<2 \dimen11\dimen36%
\advance\dimen11 by-\dimen32\absdOcurve\dimen14\dimen11%
\dimen11\dimen37\advance\dimen11 by-\dimen33\absdOcurve%
\ifdim\dimen11<\dimen14 \dimen15\dimen11\dimen11\dimen14%
\dimen14\dimen15\fi\count48=1000\divide\dimen11 by1000%
\divide\dimen14 by1000\relax%
\ifdim\dimen11>.1\pt \divide\dimen11 by10%
\divide\dimen14 by10\multiply\count48 by10\fi\relax%
\ifdim\dimen11>.1\pt \divide\dimen11 by10%
\divide\dimen14 by10\multiply\count48 by10\fi\relax%
\ifdim\dimen11>.1\pt \divide\dimen11 by10%
\divide\dimen14 by10\multiply\count48 by10\fi\relax%
\ifdim\dimen11>.1\pt \divide\dimen11 by10%
\divide\dimen14 by10\multiply\count48 by10\fi\relax%
\ifdim\dimen11>.1\pt \divide\dimen11 by10%
\divide\dimen14 by10\multiply\count48 by10\fi\relax%
\multiply\dimen11 by\dimen11\multiply\dimen14 by\dimen14%
\advance\dimen11 by\dimen14\count4\dimen11\rOot%
\multiply\count3 by1000\count252=\count3\dimen11\dimen25%
\advance\dimen11 by-\dimen36\divide\dimen11 by\count48%
\count4\dimen11\multiply\count4 by\count4\dimen14\dimen26%
\advance\dimen14 by-\dimen37\divide\dimen14 by\count48%
\count3\dimen14\multiply\count3 by\count3%
\advance\count4 by\count3\rOot\divide\count252 by\count3%
\relax\ifnum\count252=1000 \relax\else\ifnum\count48>1000 %
\divide\count48 by1000\multiply\dimen11 by\count48%
\multiply\dimen14 by\count48\fi%
\multiply\dimen11 by\count252\dimen25\dimen36%
\dimen26\dimen37\advance\dimen25 by\dimen11%
\multiply\dimen14 by\count252\advance\dimen26 by\dimen14%
\fi\fi\dimen11\dimen32\dimen32\dimen42\dimen42\dimen11%
\dimen11\dimen34\dimen34\dimen40\dimen40\dimen11%
\dimen11\dimen33\dimen33\dimen43\dimen43\dimen11%
\dimen11\dimen35\dimen35\dimen41\dimen41\dimen11%
\dimen11\dimen30\dimen30\dimen44\dimen44\dimen11%
\dimen11\dimen31\dimen31\dimen45\dimen45\dimen11%
\count4=\count33\count33=\count43\count43=\count4}%
%
\def\lsqline#1{\ownsymbol{\kern.02\em{\tt x}}\count1=2%
\count0=0\count30=0\count34=0\count32=0\count33=0\relax#1%
\nosymbol\count31=\count34\divide\count31 by1000%
\divide\count31 by\count0\divide\count32 by\count31%
\multiply\count32 by-1000\advance\count32 by\count30%
\divide\count33 by\count31\multiply\count33 by-1000%
\advance\count33 by\count34\multiply\count32 by10%
\divide\count33 by100\divide\count32 by\count33% 1000 slope
\multiply\count31 by\count32\divide\count30 by\count0%
\advance\count30 by-\count31% intercept
\dimen12=0\em\dimen13=\count30sp\relax%
\ifdim\dimen13>\dimen4 \dimen12\dimen4%
\advance\dimen12 by-\dimen13\dimen13\dimen4%
\multiply\dimen12 by1000\divide\dimen12 by\count32\fi%
\ifdim\dimen13<0\em \dimen12-\dimen13\dimen13=0\em%
\multiply\dimen12 by1000\divide\dimen12 by\count32\fi%
\advance\dimen13 by\dimen6\advance\dimen12 by\dimen5%
\dimen9\dimen3\count40\dimen9\divide\count40 by1000%
\multiply\count40 by\count32\advance\count40 by\count30%
\dimen10=\count40sp\relax%
\ifdim\dimen10>\dimen4 \dimen9\dimen4\dimen10\dimen4%
\advance\dimen9 by-\count30sp\multiply\dimen9 by1000%
\divide\dimen9 by\count32\fi%
\ifdim\dimen10<0\em \dimen9-\count30sp\dimen10=0\em%
\multiply\dimen9 by1000\divide\dimen9 by\count32\fi%
\advance\dimen10 by\dimen6\advance\dimen9 by\dimen5%
\docOnnect}%
%
\def\dacApo#1\alfIne{\def\dacApoalfine{#1}\dacApoal}%
%
\def\dacApoal{\dacApoalfine\let\fIne\dacApoal\else%
\let\fIne\relax\fi\fIne}%
%
\def\rOot{\count3=\count4\divide\count3 by4%
\ifnum\count3>0 \rOo\fi}%
% Compute \count3=sqrt(\count4) by a recursion formula.
\def\rOo{\roOt\let\roOz\rOo\else\let\roOz\relax\fi\roOz}%
\def\roOt{\count5=\count4\divide\count5 by\count3%
\advance\count5 by\count3\count6=\count5\divide\count6 by2%
\advance\count6 by5\ifnum\count3>\count6 \count3=\count5%
\divide\count3 by2\relax}%
%
\def\docOnnect{\ifdim\dimen9=\dimen12%
\advance\dimen12 by.5\wd2\advance\dimen10 by.5\dp2%
\advance\dimen10 by.5\ht2\advance\dimen13 by.5\dp2%
\advance\dimen13 by.5\ht2\kern\dimen12%
\ifdim\dimen10>\dimen13 \advance\dimen13 by-\dimen0%
\vrule width\dimen0 height\dimen10 depth-\dimen13\else%
\advance\dimen10 by-\dimen0%
\vrule width\dimen0 height\dimen13 depth-\dimen10\fi%
\kern-\dimen0\kern-\dimen12\else\ifdim\dimen10=\dimen13 %
\advance\dimen12 by.5\wd2\advance\dimen9 by.5\wd2%
\ifdim\dimen9>\dimen12 \dimen10\dimen9\dimen9\dimen12%
\dimen12\dimen10\fi\advance\dimen12 by-\dimen9%
\advance\dimen13 by.5\dp2\advance\dimen13 by.5\ht2%
\dimen10\dimen13\advance\dimen10 by-\dimen0\kern\dimen9%
\vrule width\dimen12 height\dimen13 depth-\dimen10%
\kern-\dimen9\kern-\dimen12\else\dotcOnnect\fi\fi}%
%
\def\dotcOnnect{\dimen16\dimen9\advance\dimen16 by-\dimen12%
\divide\dimen16 by10000\dimen17\dimen10%
\advance\dimen17 by-\dimen13\divide\dimen17 by10000%
\count3\dimen16\multiply\count3 by\dimen16%
\count4\dimen17\multiply\count4 by\dimen17%
\advance\count4 by\count3\rOot\count2=0\count4=10000%
\advance\count4 by-\count2\count6=\wd1%
\multiply\count6 by2\divide\count6 by3%
\divide\count6 by\count3\advance\dimen13 by.5\dp2%
\advance\dimen12 by.5\wd2\advance\dimen13 by.5\ht2%
\kern\dimen12\loop\dimen32=0\em%
\advance\dimen32 by\count2\dimen16\dimen18\dimen13%
\advance\dimen18 by\count2\dimen17\kern\dimen32%
\raise\dimen18\copy1\kern-\wd1\kern-\dimen32%
\advance\count2 by\count6%
\ifnum\count2<\count4 \repeat\kern-\dimen12}%
%
\def\hpoint#1;{\ifnum\count1<3 \messAge{\hpointIgnored}%
\else\count29=2\point#1;\fi}%
%
\def\vpoint#1;{\ifnum\count1<3 \messAge{\vpointIgnored}%
\else\count29=1\point#1;\fi}%
%
\def\point#1.#2,#3.#4;{\dimen9=#1.#2\pt\dimen10\dimen63%
\advance\dimen9 by-\dimen61%
\relax\count9\dimen9\count2\dimen10\multiply\count9 by10%
\count3=\count9\divide\count3 by\count2%
\count11=\count2\multiply\count11 by\count3%
\advance\count9 by-\count11\multiply\count9 by10%
\count4=\count9\divide\count4 by\count2%
\count11=\count2\multiply\count11 by\count4%
\advance\count9 by-\count11\multiply\count9 by10%
\count5=\count9\divide\count5 by\count2%
\count11=\count2\multiply\count11 by\count5%
\advance\count9 by-\count11\multiply\count9 by10%
\count6=\count9\divide\count6 by\count2%
\count11=\count2\multiply\count11 by\count6%
\advance\count9 by-\count11\multiply\count9 by10%
\count7=\count9\divide\count7 by\count2%
\count11=\count2\multiply\count11 by\count7%
\advance\count9 by-\count11\multiply\count9 by10%
\count8=\count9\divide\count8 by\count2%
\dimen9\dimen5\dimen10\dimen3%
\divide\dimen10 by10\advance\dimen9 by\count3\dimen10%
\divide\dimen10 by10\advance\dimen9 by\count4\dimen10%
\divide\dimen10 by10\advance\dimen9 by\count5\dimen10%
\divide\dimen10 by10\advance\dimen9 by\count6\dimen10%
\divide\dimen10 by10\advance\dimen9 by\count7\dimen10%
\divide\dimen10 by10\advance\dimen9 by\count8\dimen10%
\dimen30\dimen9\advance\dimen30 by-\dimen5%
\advance\dimen9 by-.5\wd2%
\dimen10=#3.#4\pt\dimen11\dimen64%
\advance\dimen10 by-\dimen62%
\count9\dimen10\count2\dimen11\multiply\count9 by10%
\count3=\count9\divide\count3 by\count2%
\count11=\count2\multiply\count11 by\count3%
\advance\count9 by-\count11\multiply\count9 by10%
\count4=\count9\divide\count4 by\count2%
\count11=\count2\multiply\count11 by\count4%
\advance\count9 by-\count11\multiply\count9 by10%
\count5=\count9\divide\count5 by\count2%
\count11=\count2\multiply\count11 by\count5%
\advance\count9 by-\count11\multiply\count9 by10%
\count6=\count9\divide\count6 by\count2%
\count11=\count2\multiply\count11 by\count6%
\advance\count9 by-\count11\multiply\count9 by10%
\count7=\count9\divide\count7 by\count2%
\count11=\count2\multiply\count11 by\count7%
\advance\count9 by-\count11\multiply\count9 by10%
\count8=\count9\divide\count8 by\count2%
\dimen10\dimen6\dimen11\dimen4%
\divide\dimen11 by10\advance\dimen10 by\count3\dimen11%
\divide\dimen11 by10\advance\dimen10 by\count4\dimen11%
\divide\dimen11 by10\advance\dimen10 by\count5\dimen11%
\divide\dimen11 by10\advance\dimen10 by\count6\dimen11%
\divide\dimen11 by10\advance\dimen10 by\count7\dimen11%
\divide\dimen11 by10\advance\dimen10 by\count8\dimen11%
\dimen32\dimen10\advance\dimen32 by-\dimen6%
\advance\dimen10 by-.5\ht2\advance\dimen10 by-.5\dp2%
\raise\dimen10\hbox to\dimen1{\kern\dimen9\copy2\hss}%
\kern-\dimen1%
%
\ifnum\count1=2 \advance\count0 by1\count11\dimen30%
\advance\count34 by\count11\divide\count11 by1000%
\count13\dimen32\advance\count30 by\count13\count3=\count11%
\multiply\count3 by\count11\advance\count33 by\count3%
\divide\count13 by1000\multiply\count13 by\count11%
\advance\count32 by\count13\fi\relax%
%
\ifnum\count1=3 \advance\dimen32 by\dimen6%
\advance\dimen30 by\dimen5%
\immediate\write\eIns{\the\count29}%
\advance\dimen30 by-.5\dimen0%
\immediate\write\eIns{\the\dimen30}%
\advance\dimen32 by.5\dimen0%
\immediate\write\eIns{\the\dimen32}\advance\count0 by1%
\ifnum\count0=2 \dimen30\dimen12\dimen32\dimen13\fi\fi%
\relax%
%
\ifnum\count1=1 \ifnum\count0=0 \count0=1\else%
\dimen30\dimen9\dimen31\dimen10\docOnnect\dimen10\dimen31%
\dimen9\dimen30\fi\fi%
%
\dimen12\dimen9\dimen13\dimen10\count19=\count29\count29=0}%
%
\def\nomOrediagrams{\def\nogrid{}\def\noscale{}%
\def\noaxis{}\def\xaxis{}\def\yaxis{}\def\printsymbol{}%
\def\ownsymbol{}\def\symbol{}\def\nosymbol{}\def\values{}%
\def\curve{}\def\rOot{}\def\connect{}\def\absdOcurve{}%
\def\dOcurve{}\def\helpdOcurve{}\def\reallydOcurve{}%
\def\lsqline{}\def\dacApo\alfIne{}\def\rOo{}\def\roOt{}%
\def\dacApoal{}\def\docOnnect{}\def\dotcOnnect{}%
\def\hpoint{}\def\vpoint{}\def\point{}\def\diagram{}%
\ifnum\count17=\zwEi \global\advance\count17 by-2\fi}%
%
\def\nomorediagrams{\nomOrediagrams\def\nomOrediagrams{}}%
%
\def\diagram#1#2{\hbox{\tenrm%
\catcode`\ 9\catcode`\^^M9\catcode`\^^I9%
\dimendef\em250\em1em\dimendef\pt249\pt1pt%
\dimen252\fontdimen2\tenrm\fontdimen2\tenrm0\em%
\dimen253\fontdimen3\tenrm\fontdimen3\tenrm0\em%
\dimen254\fontdimen4\tenrm\fontdimen4\tenrm0\em%
\dimen255\fontdimen7\tenrm\fontdimen7\tenrm0\em%
\dimen251\parindent\parindent0\em%
\count0=1% grid flag, point counter
\count1=0% axis definition counter, curve type selector
\count20=0% axis marker
\count30=1% xaxis scaling marker
\count40=1% yaxis scaling marker
\count31=1% xaxis printing marker
\count41=1% yaxis printing marker
\dimen44=.07\em% stroke thickness
\dimen1=0\em% xlength
\dimen2=0\em% ylength
\dimen0\dimen44%
\setbox4\hbox{-}#1\setbox2\hbox{0}\ifnum\count1=3 %
\vbox to\dimen2{\dimen5\dimen1\advance\dimen5 by-\dimen3%
\dimen6\dimen2\advance\dimen6 by-\dimen4%
\hbox to\dimen1{%
\vbox to\dimen2{%
\ifdim\wd1>0\em \hbox to\wd1{\hss$\Bigl\uparrow$\hss}%
\vskip2\em\box1\fi\vfill\hbox to\dimen1{\hfill\box0}%
}%
\kern-\dimen1\ifnum\count41=0 \dimen0=0\em\fi%
\raise\dimen2\hbox to\dimen1{\hfill%
\vrule width\dimen0 depth\dimen4 height0\em\kern\dimen3}%
\kern-\dimen1\dimen0\dimen44\ifnum\count31=0 %
\dimen0=0\em\fi\raise\dimen6\hbox to\dimen1{\hfill%
\advance\dimen3 by\dimen0%
\vrule width\dimen3 height0\em depth\dimen0}\kern-\dimen1%
\count19=0\advance\dimen8 by-1.5\em\xaxIs\dimen0\dimen44%
\ifnum\count31=0 \dimen0=0\em\else\divide\dimen0 by2\fi%
\advance\dimen1 by-.5\dimen7\advance\dimen3 by-.5\dimen7%
\advance\dimen4 by-.5\ht2\dimen9=0\em%
\ifnum\count0=1 \dimen9\dimen4\fi\raise\dimen6%
\hbox to\dimen1{\kern\dimen5\loop%
\vrule width\dimen0 depth.3\em height\dimen9%
\ifnum\count12<\count14 \advance\count12 by\count16\hss%
\else\count19=1\fi\relax\ifnum\count19<1 \repeat%
}\kern-\dimen1\dimen10\dimen6\advance\dimen10 by-.5\ht2 %
\dimen0\dimen44\ifnum\count41=0 \dimen0=0\em\else%
\divide\dimen0 by2\fi\yaxIs\dimen9=.3\em\ifnum\count0=1%
\advance\dimen9 by\dimen3\fi\raise\dimen6%
\hbox to\dimen1{\kern\dimen5\kern-.3\em%
\vbox to\dimen4{\count19=0\count29=0%
\setbox1\hbox{%
\vrule width\dimen9 depth\dimen0 height0\em}%
\loop\advance\count19 by1%
\advance\count22 by\count26\ifnum\count22<\count24 %
\else\count29=1\fi\relax\ifnum\count29=0 \repeat%
\loop\copy1\advance\count19 by-1\relax%
\ifnum\count19>0 \vss\repeat}%
\hfill}\kern-\dimen1\dimen0\dimen44%
\setbox1\hbox{\vrule width\dimen0 height0\em depth\dimen0}%
\count9=\count14\divide\count9 by\count18\count15=\count9%
\multiply\count15 by-\count18\advance\count15 by\count14%
\relax\ifnum\count15<0 \multiply\count15 by-1\fi\relax%
\count3=\count18\divide\count3 by10%
\setbox3\hbox{\the\count3}%
\dimen39=.\number\count15\pt\relax%
\setbox4\hbox{\the\count15}\relax\ifdim\wd3=\wd4 \else%
\setbox4\hbox{0\the\count15}\relax\ifdim\wd3=\wd4 %
\divide\dimen39 by10\relax\else%
\setbox4\hbox{00\the\count15}\relax\ifdim\wd3=\wd4 %
\divide\dimen39 by100\relax\else%
\setbox4\hbox{000\the\count15}\relax\ifdim\wd3=\wd4 %
\divide\dimen39 by1000\relax\else%
\setbox4\hbox{0000\the\count15}\relax\ifdim\wd3=\wd4 %
\divide\dimen39 by10000\relax\else%
\setbox4\hbox{00000\the\count15}\relax\ifdim\wd3=\wd4 %
\divide\dimen39 by100000\relax\fi\fi\fi\fi\fi\fi%
\ifnum\count9<0 \multiply\dimen39 by-1\fi\relax%
\advance\dimen39 by\count9\pt\relax%
\count9=\count24\divide\count9 by\count28\count25=\count9%
\multiply\count25 by-\count28\advance\count25 by\count24%
\relax\ifnum\count25<0 \multiply\count25 by-1\fi\relax%
\count3=\count28\divide\count3 by10%
\setbox5\hbox{\the\count3}%
\dimen49=.\number\count25\pt\relax%
\setbox4\hbox{\the\count25}\relax\ifdim\wd5=\wd4 \else%
\setbox4\hbox{0\the\count25}\relax\ifdim\wd5=\wd4 %
\divide\dimen49 by10\relax\else%
\setbox4\hbox{00\the\count25}\relax\ifdim\wd5=\wd4 %
\divide\dimen49 by100\relax\else%
\setbox4\hbox{000\the\count25}\relax\ifdim\wd5=\wd4 %
\divide\dimen49 by1000\relax\else%
\setbox4\hbox{0000\the\count25}\relax\ifdim\wd5=\wd4 %
\divide\dimen49 by10000\relax\else%
\setbox4\hbox{00000\the\count25}\relax\ifdim\wd5=\wd4 %
\divide\dimen49 by100000\relax\fi\fi\fi\fi\fi\fi%
\ifnum\count9<0 \multiply\dimen49 by-1\fi\relax%
\advance\dimen49 by\count9\pt\relax#2\hss}%
}\else\messAge{\diagramIgnored}\fi%
\fontdimen2\tenrm\dimen252\fontdimen3\tenrm\dimen253%
\fontdimen4\tenrm\dimen254\fontdimen7\tenrm\dimen255%
\parindent\dimen251}}%
%
\def\xaxIs{\ifnum\count30=1 \raise\dimen8\hbox to\dimen1{%
\kern\dimen5\kern-.5\dimen7\loop\count11=\count12%
\divide\count11 by\count18\count13=\count11%
\multiply\count13 by-\count18\advance\count13 by\count12%
\relax\ifnum\count13<0 \multiply\count13 by-1\fi%
\ifnum\count11<0 \multiply\count11 by-1\fi%
\setbox0\hbox{\the\count13}%
\ifdim\wd0<\dimen13 \setbox0\hbox{0\the\count13}\fi%
\ifdim\wd0<\dimen13 \setbox0\hbox{00\the\count13}\fi%
\ifdim\wd0<\dimen13 \setbox0\hbox{000\the\count13}\fi%
\ifdim\wd0<\dimen13 \setbox0\hbox{0000\the\count13}\fi%
\ifdim\wd0<\dimen13 \setbox0\hbox{00000\the\count13}\fi%
\ifdim\wd0<\dimen13 \setbox0\hbox{000000\the\count13}\fi%
\hbox to\dimen7{%
\hss\ifnum\count12<0 $-$\fi\number\count11.\box0}%
\ifnum\count12<\count14 \advance\count12 by\count16\hss%
\else\count19=1\fi\relax\ifnum\count19<1 \repeat%
}\kern-\dimen1\fi}%
%
\def\yaxIs{\ifnum\count40=1 \raise\dimen10%
\hbox to\dimen5{\advance\dimen4 by\ht2%
\vbox to\dimen4{\count19=0\count29=0\loop%
\advance\count19 by1\count11=\count22%
\divide\count11 by\count28\count23=\count11%
\multiply\count23 by-\count28\advance\count23 by\count22%
\relax\ifnum\count23<0 \multiply\count23 by-1\fi%
\ifnum\count11<0 \multiply\count11 by-1\fi%
\setbox0\hbox{\the\count23}%
\ifdim\wd0<\dimen14 \setbox0\hbox{0\the\count23}\fi%
\ifdim\wd0<\dimen14 \setbox0\hbox{00\the\count23}\fi%
\ifdim\wd0<\dimen14 \setbox0\hbox{000\the\count23}\fi%
\ifdim\wd0<\dimen14 \setbox0\hbox{0000\the\count23}\fi%
\ifdim\wd0<\dimen14 \setbox0\hbox{00000\the\count23}\fi%
\ifdim\wd0<\dimen14 \setbox0\hbox{000000\the\count23}\fi%
\setbox\count19\hbox to\dimen5{\hfill%
\ifnum\count22<0 $-$\fi\number\count11.\box0\kern.5\em}%
\advance\count22 by\count26\ifnum\count22<\count24 %
\else\count29=1\fi\relax\ifnum\count29=0 \repeat%
\loop\box\count19\advance\count19 by-1\relax%
\ifnum\count19>0 \vss\repeat}%
}\kern-\dimen5\fi}%