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+% \iffalse
+%% File: bpchem.dtx Copyright (C) 2001
+%% Bjoern Pedersen <Bjoern.Pedersen@ch.tum.de>
+%% This file may be distributed and used freely under
+%% the Latex Project Public License
+%%
+%%
+%
+%<*dtx>
+ \ProvidesFile{bpchem.dtx}[2004/11/06 v1.05 Chemical input helper]
+%</dtx>
+%<bpchem>\NeedsTeXFormat{LaTeX2e}
+%<bpchem>\ProvidesPackage{bpchem}[2004/11/06 v1.05 Chemical input helper]
+%<bpchem>\RequirePackage{xspace}
+%<driver>\ProvidesFile{bpchem.drv}
+% \fi
+%\iffalse
+%<*driver>
+\documentclass{ltxdoc}
+\usepackage[latin1]{inputenc}
+\usepackage[T1]{fontenc}
+\usepackage{bpchem}
+\RecordChanges
+\begin{document}
+\DocInput{bpchem.dtx}
+\end{document}
+%</driver>
+%\fi
+% \changes{v1.05}{2004/11/06}{
+% changed email
+% }
+% \changes{v1.03}{2002/11/01}{
+% re-added lost email-address
+% }
+% \GetFileInfo{bpchem.dtx}
+% \title{The \textsf{bpchem} package\thanks{This file
+% has version number \fileversion, last
+% revised \filedate.}}
+% \author{Bj{\o}rn Pedersen\\ \texttt{Bjoern.Pedersen@frm2.tum.de}}
+% \date{\filedate}
+% \maketitle
+% \section{Introduction}
+%This package has been written to alleviate the task of writing
+%publications containing lots of chemistry. It provides methods for
+%typesetting chemical names, sum formulae and isotopes. It provides the
+%possibility to break very long names even over several lines.
+%
+%This package also provides a way to automatically enumerate your
+%chemical compounds, allowing for one-level subgrouping.
+%
+%What this package does not provide: Methods to draw chemical
+%compounds. Although there exist some packages,which where designed for
+%this purpose (e.g. xymtex, PPChTex) they are quite limited once you
+%get to complex organic, or metal organic compounds. I recommend using
+%an external drawing program, possibly in conjunction with psfrag, in
+%these cases.
+%
+%\section{Package options}
+% Currently this package supports only one option:
+%
+% \verb|cbgreek|
+%
+% this option causes the definitions of some macros to be changed to
+% use the cbgreek fonts. As they are not available on all systems,
+% and only in mf format, the default is to use the math fonts for
+% greek symbols.
+%
+%\section{User commands in this package}
+%\subsection{Setting chemical sum formulae: BPChem{<chemical formula>}}
+%\DescribeMacro{\BPChem}
+%Within this macro you can use \verb|\_| and \verb|\^| for correct
+%chemical sub- and superscripts.
+%Example:
+%\begin{verbatim}
+%\BPChem{C\_2H\_5OH} or \BPChem{SO\_4\^{2-}}
+%\end{verbatim}
+%\begin{minipage}{10cm}
+%\BPChem{C\_2H\_5OH} or \BPChem{SO\_4\^{2-}}
+%\end{minipage}
+%\subsection{Setting long chemical names: IUPAC{<formula or name>}}
+%\DescribeMacro{\IUPAC}
+%in addition to sub/superscripts as above, \verb|\-| is a hyphen which
+%allows further breakpoints,\verb!\|! is an (invisible) Multibreakpoint.
+%
+%This environment is especially useful for your long IUPAC-compound names.
+%
+%Example:
+%\begin{verbatim}
+ %\IUPAC{Tetra\|cyclo[2.2.2.1\^{1,4}]\-
+%un\|decane-2\-dodecyl\-5\-(hepta\|decyl\|iso\|dodecyl\|thio\|ester)}
+%\end{verbatim}
+%\begin{minipage}{15em}
+%\IUPAC{Tetra\|cyclo[2.2.2.1\^{1,4}]\-^^A
+%un\|decane-2\-dodecyl\-5\-(hepta\|decyl\|iso\|dodecyl\|thio\|ester)}
+%\end{minipage}
+%
+%\subsection{Enumerating and referencing chemical compounds: CNlabel\{<label>\}, CNlabelnoref\{<label>\}, CNref\{<label>\}}
+%\DescribeMacro{\CNlabel}\DescribeMacro{\CNlabelnoref}\DescribeMacro{\CNref}
+%\verb|CNlabel| defines and use \verb|#1| (via \verb|ref|) as label for
+%numbering of chemical compounds. If the label has not yet been
+%defined, it is created, otherwise it is just referenced. if you just
+%want to define the label, use \verb|\CNlabelnoref| instead.
+%
+%If you want to get just the reference, use \verb|\CNref|. This comes
+%handy for figure captions or section titles, as you would get
+%dissorder in the numbering due to the moving argument otherwise.
+%
+%The default style is: \verb|\textbf{\arabic{\counter}}|
+%
+%To change, use something like \begin{verbatim}
+%\renewcommand{\theBPCno}{\textbf{\arabic{BPCno}}}
+%\end{verbatim}
+
+%Example:
+%\begin{verbatim}
+%Alkohol \CNlabel{al} is converted to aldehyd \CNlabel{ad}. \CNref{al}
+%can also be used otherwise, while \CNref{ad} cannot.
+%\end{verbatim}
+%\begin{minipage}{20em}
+%Alkohol \CNlabel{al} is converted to aldehyd \CNlabel{ad}. \CNref{al}
+%can also be used otherwise, while \CNref{ad} cannot.
+%\end{minipage}
+
+
+
+
+%
+%
+%\subsection{Using sub-labels for classes of compounds: CNlabelsub\{<label>\}\{<sublabel>\},
+%\\CNlabelsubnoref\{<label>\}\{<sublabel>\},\\CNrefsub\{<label>\}\{<sublabel>\}}
+%\DescribeMacro{\CNlabelsub}\DescribeMacro{\CNlabelsubnoref}\DescribeMacro{\CNrefsub}
+%These commands are the same as above, with additional sub identifier
+%\verb|#2| added. If the primary identifier is not yet used, it will be
+%created and can also be referenced via the normal commands.
+%
+%The default style is:\verb|\textbf{\arabic{BPCno}\alph{BPCnoa}}}|
+%
+%To change, use something like \begin{verbatim}
+%\renewcommand{\theBPCnoa}{\textbf{\arabic{BPCno}\alph{BPCnoa}}}
+%\end{verbatim}
+
+%\begin{verbatim}
+%To demonstrate the use of sublabels, methanol \CNlabelsub{alk}{a} and
+%ethanol \CNlabelsub{alk}{b} are both natural products. The acohols \CNref{alk}
+%can synthezied bio-chemically. \CNrebsub{alk}{a} is toxic, while
+%\CNrefsub{alk}{b} is only mildly toxic.
+%\end{verbatim}
+%\begin{minipage}{20em}
+%To demonstrate the use of sublabels, methanol \CNlabelsub{alk}{a} and
+%ethanol \CNlabelsub{alk}{b} are both natural products. The alcohols \CNref{alk}
+%can synthezied bio-chemically. \CNrefsub{alk}{a} is toxic, while
+%\CNrefsub{alk}{b} is only mildly toxic.
+%\end{minipage}
+
+%\subsection{Shortcuts for common idioms in chemical literature}
+%
+%
+%\begin{description}
+%\item[\HNMR] \verb|\HNMR|
+%\item[\CNMR] \verb|\CNMR|
+%\item[\cis] \verb|\cis|
+%\item[\trans] \verb|\trans|
+
+%\item[\bpalpha] \verb|\bpalpha|
+%\item[\bpbeta] \verb|\bpbeta|
+%\item[\bpDelta] \verb|\bpdelta|
+%\item[\IUPAC{\hapto{<nummer>}}] \verb|\hapto{<number>}|
+%\end{description}
+%\textbf{Note:} Some of these macros are influenced by the
+%\verb|cbgreek| option! Use is only recommended with the
+%\verb|\BPChem| and \verb|\IUPAC| commands. Some will not even work
+%outside those commands.
+%
+%\section{Example}
+%\begin{verbatim}
+%\begin{minipage}[b]{15em}
+%some normal text and math: $A*2=B$
+%
+%Test \BPChem{ C\_{2}H\_{4}\^{+}}
+%or using math in superscript \BPChem{ C\_{2}H\_{4}\^{$+$}}
+%
+%\BPChem{Example\_{longer subscript}\^{superscript}}
+%
+%Isotope: \BPChem{\_{A}\^{B}X\^{C}\_{D}}
+%
+%\IUPAC{Tetra\|cyclo[2.2.2.1\^{1,4}]\-^^A
+%un\|decane-2\-dodecyl-5-(heptadecyl\|iso\|dodecyl\|thio\|ester)}
+%\end{minipage}
+%\end{verbatim}
+% and the resulting output:
+%
+%\begin{minipage}[b]{15em}
+%some normal text and math: $A*2=B$, just to show it.
+%
+%Test \BPChem{ C\_{2}H\_{4}\^{+}}
+%or using math in superscript \BPChem{ C\_{2}H\_{4}\^{$+$}}
+%
+%\BPChem{Example\_{longer subscript}\^{superscript}} And normal Text again
+%
+%Isotope: \BPChem{\_{A}\^{B}X\^{C}\_{D}}
+%
+%
+%\IUPAC{Tetra\|cyclo[2.2.2.1\^{1,4}]\-^^A
+%un\|decane-2\-dodecyl\-5\-(hepta\|decyl\|iso\|dodecyl\|thio\|ester)}
+%\end{minipage}
+%
+%\StopEventually
+%
+%\section{The code}
+%<*bpchem>^^J
+% first comes some option setup
+% \begin{macrocode}
+\newif\ifusecbgreek%
+\usecbgreekfalse%
+\DeclareOption{cbgreek}{\PackageInfo{bpchem}{cbgreek selected}\usecbgreektrue}
+\ProcessOptions\relax
+% \end{macrocode}
+%\begin{macro}{\textsubscript}
+%% Define a textsubscript corresponing to textsuperscript.
+%% This is now also available as the package textsubscript by
+%% D.Arsenau or as part of KOMA-Script2 by M. Kohm.
+%%
+%%
+% \begin{macrocode}
+\providecommand*\textsubscript[1]{%
+ \@textsubscript{\selectfont#1}}
+\def\@textsubscript#1{%
+ {\m@th\ensuremath{_{\mbox{\fontsize\sf@size\z@#1}}}}}
+% \end{macrocode}
+%\end{macro}
+%% a register to save the length to backspace
+%% two registers needed to get back to correct
+%% working position if one is longer than the other.
+% \begin{macrocode}
+ \newlength{\BPClensub}
+ \newlength{\BPClensuper}
+ \newlength{\BPCdelta}
+%
+% \end{macrocode}
+
+%% we are in subscript and maybe the superscript was longer
+% \begin{macrocode}
+ \DeclareRobustCommand{\BPCadjustsub}{%
+ \setlength\BPCdelta{\BPClensuper}\addtolength\BPCdelta{-\BPClensub}%
+ \ifdim\BPCdelta>0pt{\kern\BPCdelta}\else\relax\fi%
+ \setlength{\BPClensub}{0pt}% reset
+ \setlength{\BPClensuper}{0pt}% reset
+ }%
+%
+% \end{macrocode}
+%% we are in superscript and maybe the subscript was longer
+% \begin{macrocode}
+ \DeclareRobustCommand{\BPCadjustsuper}{%
+ \setlength\BPCdelta{\BPClensub}\addtolength\BPCdelta{-\BPClensuper}%
+ \ifdim\BPCdelta>0pt{\kern\BPCdelta}\else\relax\fi%
+ \setlength{\BPClensub}{0pt}% reset
+ \setlength{\BPClensuper}{0pt}% reset
+ }%
+%
+% \end{macrocode}
+%
+%% make a subscript and remember length in BPClen
+% \begin{macrocode}
+ \DeclareRobustCommand{\BPCsub}[1]{%
+ \ifmmode_{#1}\settowidth\BPClensub{_{#1}}%
+ \else\textsubscript{#1}\settowidth\BPClensub{\textsubscript{#1}}\fi%
+ \futurelet\next\lookforsuper%
+ }%
+% \end{macrocode}
+%
+%% make a superscript and remember length in BPClen
+%% raise by 0.15 em, else e.g. + collides with subscript
+% \begin{macrocode}
+ \DeclareRobustCommand{\BPCsuper}[1]{%
+ \ifmmode^{#1}\settowidth\BPClensuper{^{#1}}%
+ \else\raisebox{0.15em}{\textsuperscript{#1}}%
+ \settowidth\BPClensuper{\textsuperscript{#1}}\fi%
+ \futurelet\next\lookforsub%
+ }%
+% \end{macrocode}
+%
+%
+%% see if next token is BPCsuper,
+% \begin{macrocode}
+ \DeclareRobustCommand\lookforsuper{%
+ \ifx\next\BPCsuper\let\next=\BPCsuperbs%
+ \else\let\next=\BPCadjustsub\fi\next%
+ }%
+% \end{macrocode}
+%
+%% see if next token is BPCsub
+% \begin{macrocode}
+ \DeclareRobustCommand\lookforsub{%
+ \ifx\next\BPCsub\let\next=\BPCsubbs%
+ \else\let\next=\BPCadjustsuper\fi\next%
+ }%
+%
+% \end{macrocode}
+%% backspace BPClen and make superscript
+%% eats the old \verb|\^|
+% \begin{macrocode}
+ \DeclareRobustCommand{\BPCsuperbs}[1]{\kern-\BPClensub\BPCsuper}%
+%
+% \end{macrocode}
+%% backspace and make subscript
+%% eats the old \_
+% \begin{macrocode}
+ \DeclareRobustCommand{\BPCsubbs}[1]{\kern-\BPClensuper\BPCsub}%
+%
+% \end{macrocode}
+%
+%% needed to get catcodes right
+% \begin{macrocode}
+ \DeclareRobustCommand{\DoBPChem}{}%
+ \def\DoBPChem#1{%
+ #1\endgroup%
+ }%
+\DeclareRobustCommand{\BPCSetupCat}{}
+\def\BPCSetupCat{%
+ %\catcode`^=\active%
+ %\catcode`\_=\active%
+ \BPCSetup%
+}%
+%
+\DeclareRobustCommand{\BPCSetup}{}
+\def\BPCSetup{%
+%
+ \let\_=\BPCsub%
+ \let\^=\BPCsuper%
+}%end BPCSetup
+% \end{macrocode}
+%
+%% setup for chemical formula
+% \begin{macrocode}
+\DeclareRobustCommand\BPChem{%
+ \begingroup% endgroup in DoBPChem
+ \BPCSetupCat%
+ \DoBPChem%
+ }
+% \end{macrocode}
+%
+%
+
+%% these are taken from german.sty and allow more than one break
+%% or breaks and hyphens in a word. Very useful for chemical names,
+%% as they tend to grow rather long. Two short versions are also defined
+% \changes{v1.05}{2004/11/06}{
+% fixed whitespace bug in DoIUPAC
+% }
+% \begin{macrocode}
+\DeclareRobustCommand{\allowhyphens}{\penalty\@M \hskip\z@skip}
+\DeclareRobustCommand{\BreakHyph}{\penalty\@M -\allowhyphens}
+\DeclareRobustCommand{\MultiBreak}%
+ {\penalty\@M\discretionary{-}{}{\kern.03em}%
+ \allowhyphens}
+\let\MB=\MultiBreak \let\BH=\BreakHyph
+\DeclareRobustCommand{\DoIUPAC}[1]{%
+#1\endgroup}
+\def\Prep{%
+\let\-=\BreakHyph%
+\let\|=\MultiBreak%
+\DoIUPAC%
+}
+\DeclareRobustCommand*{\IUPAC}{%
+ \begingroup\BPCSetup\ignorespaces%
+ \Prep}%
+% \end{macrocode}
+
+% \changes{v1.03}{2002/11/01}{
+% fixed bug in \textbackslash IUPAC, \textbackslash | is not getting translated
+% to \textbackslash delimitier during \textbackslash write anymore
+% }
+% \changes{v1.04}{2002/12/14}{also \textbackslash - was affected, fixed}
+%% Trick by David Kastrup <David.Kastrup@t-online.de> to make
+%% non-fragile. Otherwise \verb+\|+ would become \verb+\delimiter"026B30D+ in
+%% e.g. the toc
+% \begin{macrocode}
+\expandafter\DeclareRobustCommand\expandafter\|\expandafter{\|}
+\expandafter\DeclareRobustCommand\expandafter\-\expandafter{\-}
+% \end{macrocode}
+%%%%%%%%%%%%%%%%
+%% counters for numbering of chemical substances
+% \begin{macrocode}
+\newcounter{BPCno}
+\renewcommand{\theBPCno}{\textbf{\arabic{BPCno}}}
+
+\newcounter{BPCnoa}[BPCno]
+\renewcommand{\theBPCnoa}{\textbf{\arabic{BPCno}\alph{BPCnoa}}}
+% \end{macrocode}
+
+%% helper functions to mark first definition
+% \begin{macrocode}
+\newcommand{\newchems@b}[2]{
+\expandafter\gdef\csname cna@#1#2\endcsname{#2}%
+}
+% \end{macrocode}
+
+%% reference a CNlabel (useful for section titles, captions etc.)
+% \begin{macrocode}
+\DeclareRobustCommand*{\CNref}[1]{%
+\ref{cn:#1}%
+}
+% \end{macrocode}
+
+%% reference a CNlabel/sublabel
+% \begin{macrocode}
+\DeclareRobustCommand*{\CNrefsub}[2]{%
+\ref{cn:#1#2}
+%%\textbf{\csname cna@#1#2\endcsname}%
+}
+% \end{macrocode}
+
+
+%% label a substance and insert the number
+% \begin{macrocode}
+\DeclareRobustCommand*{\CNlabel}[1]{%
+\CNlabelnoref{#1}
+\CNref{#1}%
+}
+% \end{macrocode}
+
+%%
+% \begin{macrocode}
+\DeclareRobustCommand*{\CNlabelnoref}[1]{%
+\expandafter\ifx\csname cnd@#1\endcsname\relax%
+{\refstepcounter{BPCno}\label{cn:#1}}%
+\expandafter\gdef\csname cnd@#1\endcsname{x}%
+\fi%
+}
+% \end{macrocode}
+% \begin{macrocode}
+\DeclareRobustCommand*{\CNlabelsub}[2]{%
+\CNlabelsubnoref{#1}{#2}%
+\CNrefsub{#1}{#2}%
+}
+\DeclareRobustCommand*{\CNlabelsubnoref}[2]{%
+\CNlabelnoref{#1}%
+\expandafter\ifx\csname cna@#1#2\endcsname\relax%
+{\refstepcounter{BPCnoa}\label{cn:#1#2}}%
+\expandafter\gdef\csname cna@#1#2\endcsname{x}%
+%% \newchems@b{#1}{#2}%
+%% \write\@auxout{\string\newchems@b{#1}{#2}}%
+ \fi%
+}
+% \end{macrocode}
+%% more helper mcors
+% special symbols and macros for math-symbols without math-mode
+% \changes{v1.03}{2002/11/01}{added cbgreek option for using upright
+% greek and fixed namespace, old names will still work}
+% \begin{macrocode}
+\DeclareRobustCommand{\HNMR}{\IUPAC{\^{1}H-NMR}: $\delta$\xspace}
+\DeclareRobustCommand{\CNMR}{\IUPAC{\^{13}C-NMR}: $\delta$\xspace}
+\DeclareRobustCommand{\cis}{\textit{cis}\xspace}
+\DeclareRobustCommand{\trans}{\textit{trans}\xspace}
+%\DeclareRobustCommand{\R}{\textit{R}}
+%\DeclareRobustCommand{\S}{\textit{S}}
+%%%%%%%%%%%%%%%%%%%%%
+%
+\ifusecbgreek% code with roman greek
+\PackageInfo{bpchem}{using upright greek fonts from cbgreek}
+\input{lgrenc.def}
+\DeclareRobustCommand{\rm@greekletter}[1]{{\fontencoding{LGR}\selectfont%
+ \def\encodingdefault{LGR}#1}}%
+% some examples
+\DeclareRobustCommand{\bpalpha}{\rm@greekletter{a}}
+\DeclareRobustCommand{\bpbeta}{\rm@greekletter{b}}
+\DeclareRobustCommand{\bpDelta}{\rm@greekletter{D}}
+\DeclareRobustCommand{\hapto}[1]{\rm@greekletter{h}\^{#1}}
+\else
+% code with standard math greek
+\PackageInfo{bpchem}{using default math greek fonts}
+\DeclareRobustCommand{\bpalpha}{\ensuremath{\alpha}\xspace}
+\DeclareRobustCommand{\bpbeta}{\ensuremath{\beta}\xspace}
+\DeclareRobustCommand{\bpDelta}{\ensuremath{\Delta}\xspace}
+\DeclareRobustCommand{\hapto}[1]{\ensuremath{\eta^{#1}}}
+\fi
+\let\talpha\bpalpha
+\let\tbeta\bpbeta
+%%%%%%
+\DeclareRobustCommand*{\dreh}[1]%
+{$\lbrack \alpha \rbrack _{\mathrm D}^{#1}$}
+% \end{macrocode}
+%</bpchem>
+% \PrintChanges
+% \CheckSum{365}
+% \Finale