%
% OCHEM.STY  - Stilfile zum Erzeugen von chemischen Formeln in LaTeX
% (c) 1993-1996,1999-2000 by Ingo Kloeckl
%
% 11.09.1993  error handling improved
% 09.12.1993  neue befehle fuer orbitallappen und geb. bindungen
% 04.10.1994  griechische symbole in texten
% 14.02.1996  environment ochem ersetzt durch \ochem-Befehl
% 15.02.1996  supermini eingefuehrt, die gfbox in htshow... geloescht
% 20.09.1996  zentrierungsmoeglichkeit durch ochem als \hbox, wertet nun
%               bounding box info aus.
% 21.09.1996  Trennung zwischen fixen und gleitfaehigen Objekten, verursachen
%               nun keine Verwirrungen mehr.
% 20.10.1996  Korrekte Bestimmung der BBox (/erg), npr ok
% 21.10.1996  Verbesserung BBox der Glasgeraete
% -------------------
% 22.03.1999  Version 3 beta release: schema compiler in Perl
% 11.04.1999  Version 3 consolidation
% 02.05.1999  fshow (PS command) removed due to interference with MetaPost
% 09.01.2000  new bond shapes >> and >. and b
% 19.01.2000  new bond shape ~
% 19.04.2000  undesired spaces inhibited (thanks to B. Seckinge)
% 10.04.2001  option 'separate' added to easily produce EPS figures
%

\newcommand{\chemversion}{OCHEM Version 3-0e 2001-04-10 }
\typeout{package \chemversion}
\typeout{(c) 1993-1996, 1999 -- 2001 Ingo Kloeckl}

\RequirePackage[dvips]{color}
\RequirePackage{verbatim}
\RequirePackage{ifthen}

\newboolean{separate}\setboolean{separate}{false}
\DeclareOption{separate}{%
 \setboolean{separate}{true}
 \newwrite\verb@chemnames
 \immediate\openout\verb@chemnames \jobname.names
}
\ProcessOptions\relax

% user command for chem font setting
\newcommand{\chemfont}[1]
{\renewcommand{\chemfontname}{#1}}
% default font is sans serif
\newcommand{\chemfontname}{\sffamily}

%
% Erzeugt gleitfaehiges Reaktionsschema mit ldf. Nummer und Labelmoeglichkeit
% \begin{schema[*]}
%   \ochem, \caption, \label...
% \end{schema[*]}
%
\@ifundefined{chapter}
 {\newcounter{schema}
  \renewcommand{\theschema}{\arabic{schema}}}
 {\newcounter{schema}[chapter]
  \renewcommand{\theschema}{\thechapter--\arabic{schema}}}
\newcommand{\fps@schema}{htbp}
\newcommand{\ftype@schema}{5}
\newcommand{\ext@schema}{lor}
\newcommand{\fnum@schema}{\schemaname~\theschema}
\newcommand{\schemaname}{Schema}
\newcommand{\lorname}{Die Reaktionsschemata}
\newcommand{\l@schema}{\@dottedtocline{1}{1.5em}{2.3em}}

\newcommand{\tableofschemes}
{\@restonecolfalse
 \if@twocolumn\@restonecoltrue\onecolumn\fi
 \chapter*{\lorname\@mkboth{\lorname}{\lorname}}
 {\parindent\z@\@starttoc{lor}}
 \if@restonecol\twocolumn\fi
}

\newenvironment{schema}
{\@float{schema}}
{\end@float}
\newenvironment{schema*}
{\@dblfloat{schema}}
{\end@dblfloat}

%
%  open .chm output file for chemistry environments and install
%  font for chemical text
%
\newwrite\verb@chem
\immediate\openout\verb@chem \jobname.chm

\AtBeginDocument
{{\chemfontname\immediate\write\verb@chem{font(\string"
 \string\usefont\string{\f@encoding\string}\string{\f@family\string}
                \string{\f@series\string}\string{\f@shape\string}
 \string\fontsize\string{\f@size\string}\string{\f@baselineskip\string}\string\selectfont
 \string")}}
 \ifthenelse{\boolean{separate}}{\pagestyle{empty}}{}
}

\AtEndDocument
{\immediate\closeout\verb@chem
 \ifthenelse{\boolean{separate}}{\immediate\closeout\verb@chemnames}{}
}

%
%  chemistry environment for placing scheme descriptions in
%  use #1 as name of TeX fragment (-> #1.ctx)
%
\newcounter{chemcnt}

\newenvironment{chemistry}[1][\arabic{chemcnt}]
{\ifthenelse{\boolean{separate}}{\newpage}{}%
 \ifthenelse{\boolean{separate}}{\immediate\write\verb@chemnames{#1}}{}%
 \InputIfFileExists{#1.ctx}{}{\typeout{ochem: cannot find #1.ctx}}%
 \immediate\write\verb@chem{schema(\string"#1.ctx\string")}%
 \@bsphack
 \let\do\@makeother\dospecials
 \catcode`\^^M\active \catcode`\^^I=12
 \def\verbatim@processline{%
   \immediate\write\verb@chem{\the\verbatim@line}}%
 \verbatim@start}
{\@esphack
 \immediate\write\verb@chem{endschema}%
 \stepcounter{chemcnt}}

\newenvironment{chemspecial}
{\@bsphack
 \let\do\@makeother\dospecials
 \catcode`\^^M\active \catcode`\^^I=12
 \def\verbatim@processline{%
   \immediate\write\verb@chem{\the\verbatim@line}}%
 \verbatim@start}
{\@esphack
}


%
% ------------------------------------------
%    auxiliary functions and macros
% ------------------------------------------
%
\special{!
 /\par {} def
 /posx 10 dict def
 posx begin
   /c -.5 def   /bl 0 def   /b -.5 def   /br  -1 def
   /r -1  def   /tr -1 def  /t -.5 def   /tl  0 def   /l 0  def
 end
 /posy 10 dict def
 posy begin
   /c  -.5 def  /bl 0 def   /b  0 def    /br  0  def
   /r  -.5 def  /tr  -1 def /t  -1 def   /tl -1 def   /l -.5 def
 end
 % x y pos text ftshow -
 /ftshow { /t exch def cvn /p exch def gs translate
          t stringwidth exch posx p get mul exch posy p get mul moveto
          t show gr} def
 %
 %  abbreviations
 %
 /tr { translate } def
 /sc { scale }def
 /ro { rotate } def
 /l { lineto } def
 /s { stroke } def
 /m { moveto } def
 /np { newpath } def
 /gs { gsave } def
 /gr { grestore } def
 %
 %  different bond types
 %  phi x y len s0..s12
 %
 /sb__ { currentlinewidth .7 mul setlinewidth } def
 /b0 {  /bl exch def gsave translate rotate
        newpath 0 0 moveto bl 0 lineto stroke
        grestore } def
 /b1 {  /bl exch def gsave translate rotate
        gsave 1 setgray
          newpath lw lw 1.5 mul moveto bl lw 2 mul sub 0 rlineto stroke
          newpath lw lw -1.5 mul moveto bl lw 2 mul sub 0 rlineto stroke
        grestore
        currentlinewidth 2 mul setlinewidth
        newpath 0 0 moveto bl 0 lineto stroke
        grestore } def
 /b2 {  /bl exch def gsave translate rotate
        newpath 0 lw -.5 mul moveto bl bw -.5 mul lineto 0 bw rlineto
        0 lw .5 mul lineto closepath fill
        grestore } def
 /b3 {  /bl exch def gsave translate rotate
        newpath 0 lw -.5 mul moveto bl bw -.5 mul lineto 0 bw rlineto
        0 lw .5 mul lineto closepath clip
        [ bd dup ] 0 setdash bw setlinewidth
        newpath 0 0 moveto bl 0 lineto stroke
        grestore } def
 /b4 {  /bl exch def gsave translate rotate
        newpath 0 bw -.15 mul moveto bl bw -.15 mul lineto
        0 bw .3 mul rlineto 0 bw .15 mul lineto closepath clip
        [ bd dup ] 0 setdash bw setlinewidth
        newpath 0 0 moveto bl 0 lineto stroke
        grestore } def
 /b5 {  /bl exch def gsave translate rotate
        newpath 0 bw .5 mul moveto bl 0 rlineto 0 bw -.5 mul moveto bl 0 rlineto stroke
        grestore } def
 /b6 {  /bl exch def gsave translate rotate
        newpath 0 0 moveto bl 0 rlineto stroke
        sb__ .1 bl mul bw  moveto .8 bl mul 0 rlineto stroke
        grestore } def
 /b7 {  /bl exch def gsave translate rotate
        newpath 0 0 moveto bl 0 rlineto stroke
        sb__ .1 bl mul bw neg moveto .8 bl mul 0 rlineto stroke
        grestore } def
 /b8 {  /bl exch def gsave translate rotate
        newpath 0 0 moveto bl 0 rlineto stroke
        sb__  .1 bl mul bw neg moveto .8 bl mul 0 rlineto
        .1 bl mul bw moveto .8 bl mul 0 rlineto stroke
        grestore } def
 /b9 {  /bl exch def gsave translate rotate
        currentlinewidth 2 mul setlinewidth 1 setlinecap
        newpath 0 0 moveto bl 0 lineto stroke
        grestore } def
 /b10 { /bl exch def gsave translate rotate
        newpath 0 0 moveto bl 0 rlineto stroke
        newpath bl 0 moveto bw neg bw neg rlineto 0 bw dup add rlineto closepath fill
        grestore } def
 /b11 { /bl exch def  gsave translate rotate
        newpath 0 0 moveto bl 0 rlineto stroke
        newpath 0 0 moveto bw bw neg rlineto 0 bw dup add rlineto closepath fill
        grestore } def
 /b12 { pop pop pop pop} def
 /b13 { /bl exch def gsave translate rotate
        newpath 0 bw -.5 mul moveto bl lw -.5 mul lineto 0 lw rlineto
        0 bw .5 mul lineto closepath fill
        grestore } def
 /b14 { /bl exch def gsave translate rotate
        newpath 0 bw -.5 mul moveto bl lw -.5 mul lineto 0 lw rlineto
        0 bw .5 mul lineto closepath clip
        [ bd dup ] 0 setdash bw setlinewidth
        newpath 0 0 moveto bl 0 lineto stroke
        grestore } def
 /b15 { /bl exch def gsave translate rotate
        bw setlinewidth 1 setlinecap
        newpath 0 0 moveto bl 0 lineto stroke
        grestore } def
 /b16 { /bl exch def gsave translate rotate
        newpath 0 0 moveto
        3 dict begin
          /n bl bw 2 mul div cvi 1 add def
          /blt bl n div def
          /bwt bw bl blt div mul .5 mul def
          n {bwt 0.3 mul bw
             bwt 0.7 mul bw neg
             bwt 0 rcurveto} repeat
        end
        stroke
        grestore } def

 %
 % arrow types
 % len phi x y ar0..ar7
 %
 /ar0 { gsave translate rotate 0 0 moveto 0 lineto stroke grestore} def
 /ar1 { gsave translate rotate 0 0 moveto dup 0 lineto stroke newpath 0 moveto aw neg dup rlineto
         0 aw dup add rlineto closepath fill grestore} def
 /ar2 { gsave translate rotate 0 0 moveto 0 lineto stroke newpath 0 0 moveto aw aw rlineto
         0 aw dup add neg rlineto closepath fill grestore} def
 /ar3 { gsave translate rotate 0 aw 2 div moveto dup 0 rlineto 0 aw -.5 mul moveto dup 0 rlineto stroke
         newpath aw 2 div moveto aw neg aw rlineto 0 aw neg rlineto closepath fill newpath
         0 aw -.5 mul moveto aw 0 rlineto 0 aw neg rlineto closepath fill grestore} def
 /ar4 { gsave translate rotate 0 0 moveto dup 0 lineto stroke newpath 0 moveto aw neg dup rlineto
         0 aw dup add rlineto closepath fill newpath 0 0 moveto aw aw lineto
         0 aw -2 mul rlineto closepath fill grestore} def
 /ar5 { gsave translate rotate 0 0 moveto dup 0 lineto stroke newpath dup 0 moveto aw neg dup rlineto
         0 aw dup add rlineto closepath fill newpath 2 div dup aw moveto aw -2 mul dup
         rlineto aw neg moveto aw dup add dup rlineto stroke grestore} def
 /ar6 { gsave translate rotate 0 0 moveto dup 0 lineto stroke newpath 0 0 moveto aw aw rlineto
         0 aw dup add neg rlineto closepath fill newpath 2 div dup aw moveto aw -2 mul dup
         rlineto aw neg moveto aw dup add dup rlineto stroke grestore} def
 % phi x y arrow tip
 /atip { gsave translate rotate
         /maw aw 2 div def
         newpath 0 0 moveto maw neg maw rlineto 0 maw -2 mul rlineto closepath fill
         grestore } def
 %
 % marker types: size x y m<type>
 %
 /slw { .035 setlinewidth }def
 /m0 { gsave translate slw dup scale 0 0 .5 0 360 arc closepath stroke
       grestore } def
 /m1 { gsave translate slw dup scale 0 0 .5 0 360 arc closepath fill
       grestore } def
 /m2 { gsave translate slw dup scale -.5 -.5 moveto 1 0 rlineto 0 1 rlineto
         -1 0 rlineto closepath stroke
       grestore } def
 /m3 { gsave translate slw dup scale -.5 -.5 moveto 1 0 rlineto 0 1 rlineto
         -1 0 rlineto closepath fill
       grestore } def
 /m4 { gsave translate slw dup scale 0 -.5 moveto .5 0 lineto 0 .5 lineto
         -.5 0 lineto closepath stroke
       grestore } def
 /m5 { gsave translate slw dup scale 0 -.5 moveto .5 0 lineto 0 .5 lineto
         -.5 0 lineto closepath fill
       grestore } def
 /m6 { gsave translate slw dup scale -.5 -.5 moveto 1 0 rlineto -.5 1 rlineto
         closepath stroke
       grestore } def
 /m7 { gsave translate slw dup scale -.5 -.5 moveto 1 0 rlineto -.5 1 rlineto
         closepath fill
       grestore } def
 /m8 { gsave translate slw dup scale -.5 0 moveto 1 0 rlineto
         0 -.5 moveto 0 1 rlineto stroke
       grestore } def
 /m9 { gsave translate slw dup scale -.5 -.5 moveto .5 .5 lineto
         -.5 .5 moveto .5 -.5 lineto stroke
       grestore } def
 /m10 { gsave translate slw dup scale -.5 -.5 moveto .5 .5 lineto
         -.5 .5 moveto .5 -.5 lineto 0 -.5 moveto 0 .5 lineto stroke
       grestore } def
 /m11 { } def
}

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