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authorKarl Berry <karl@freefriends.org>2014-08-10 22:27:52 +0000
committerKarl Berry <karl@freefriends.org>2014-08-10 22:27:52 +0000
commit6eb3e6a2778a750325a70ecfbfd91a848820b95e (patch)
tree65a5aefe8b82cadb58d0b751a8f67c941f49c707 /Master
parent42bcd08cc7a71e0192916020b1ace6838c3c21cb (diff)
chemformula (9aug14)
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+--------------------------------------------------------------------------
+the CHEMFORMULE package v4.7 2014/08/08
+
+ typeset chemical compounds and reactions
+
+--------------------------------------------------------------------------
+Clemens Niederberger
+Web: https://github.com/cgnieder/chemformula/
+E-Mail: contact@mychemistry.eu
+--------------------------------------------------------------------------
+Copyright 2011-2014 Clemens Niederberger
+
+This work may be distributed and/or modified under the
+conditions of the LaTeX Project Public License, either version 1.3
+of this license or (at your option) any later version.
+The latest version of this license is in
+ http://www.latex-project.org/lppl.txt
+and version 1.3 or later is part of all distributions of LaTeX
+version 2005/12/01 or later.
+
+This work has the LPPL maintenance status `maintained'.
+
+The Current Maintainer of this work is Clemens Niederberger.
+--------------------------------------------------------------------------
+The chemformula package consists of the following files
+ - chemformula.sty,
+ - chemformula_en.tex, chemformula_en.pdf,
+ - README
+--------------------------------------------------------------------------
+If you have any ideas, questions, suggestions or bugs to report, please
+feel free to contact me.
+--------------------------------------------------------------------------
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+% arara: pdflatex
+% !arara: biber
+% !arara: pdflatex
+% arara: pdflatex
+% --------------------------------------------------------------------------
+% the CHEMFORMULA package
+%
+% typeset chemical compounds and reactions
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% --------------------------------------------------------------------------
+% https://github.com/cgnieder/chemformula/
+% contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2011-2013 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+% http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+% --------------------------------------------------------------------------
+\documentclass[load-preamble+]{cnltx-doc}
+\usepackage[utf8]{inputenc}
+\usepackage[greek=newtx]{chemmacros}
+\setcnltx{
+ package = {chemformula},
+ url = https://github.com/cgnieder/chemformula/ ,
+ authors = Clemens Niederberger ,
+ email = contact@mychemistry.eu ,
+ abstract = {%
+ \centering
+ \includegraphics{chemmacros-logo.pdf}
+ \par
+ } ,
+ add-cmds = {
+ ce, ch, charrow, chcpd, chemformula@bondlength, chemsetup, chlewis,
+ chname,
+ DeclareChemArrow, DeclareChemBond, DeclareChemBondAlias,
+ mch,
+ NewChemArrow, NewChemBond, NewChemBondAlias,
+ ox, OX,
+ pch,
+ redox, RenewChemArrow, RenewChemBond,
+ setchemformula, ShowChemArrow, ShowChemBond
+ } ,
+ add-silent-cmds = {
+ addplot,
+ chemfig,
+ DeclareInstance, draw,
+ sample, setatomsep,
+ usetikzlibrary
+ }
+}
+
+\usepackage{chemfig,booktabs,cancel,varioref}
+\usepackage[version=3]{mhchem}
+
+\expandafter\def\csname libertine@figurestyle\endcsname{LF}
+\usepackage[libertine]{newtxmath}
+\expandafter\def\csname libertine@figurestyle\endcsname{OsF}
+
+\usepackage[biblatex]{embrac}
+\ChangeEmph{[}[,.02em]{]}[.055em,-.08em]
+\ChangeEmph{(}[-.01em,.04em]{)}[.04em,-.05em]
+
+\usepackage[accsupp]{acro}
+\acsetup{
+ long-format = \scshape ,
+ short-format = \scshape
+}
+\DeclareAcronym{iupac}{
+ short = iupac ,
+ long = International Union of Pure and Applied Chemistry ,
+ pdfstring = IUPAC ,
+ accsupp = IUPAC
+}
+
+\chemsetup{
+ option/synchronize ,
+ chemformula/format = \libertineLF
+}
+
+\sisetup{
+ detect-mode=false,
+ mode=text,
+ text-rm=\libertineLF
+}
+
+\usepackage{filecontents}
+
+\defbibheading{bibliography}{\addsec{References}}
+\addbibresource{\jobname.bib}
+\begin{filecontents*}{\jobname.bib}
+@book{iupac:greenbook,
+ author = {E. Richard Cohan and Tomislav Cvita\v{s} and Jeremy G. Frey and
+ Bertil Holmstr\"om and Kozo Kuchitsu and Roberto Marquardt and Ian Mills and
+ Franco Pavese and Martin Quack and J\"urgen Stohner and Herbert L. Strauss and
+ Michio Takami and Anders J Thor} ,
+ title = {``Quantities, Symbols and Units in Physical Chemistry'', \acs{iupac}
+ Green Book} ,
+ sorttitle = {Quantities, Symbols and Units in Physical Chemistry} ,
+ indexsorttitle = {Quantities, Symbols and Units in Physical Chemistry} ,
+ edition = {3rd Edition. 2nd Printing} ,
+ year = {2008} ,
+ publisher = {\acs{iupac} \&\ RSC Publishing, Cambridge}
+}
+\end{filecontents*}
+
+\DeclareInstance{xfrac}{chemformula-text-frac}{text}
+ {
+ scale-factor = 1 ,
+ denominator-bot-sep = -.2ex ,
+ denominator-format = \scriptsize #1 ,
+ numerator-top-sep = -.2ex ,
+ numerator-format = \scriptsize #1 ,
+ slash-right-kern = .05em ,
+ slash-left-kern = .05em
+ }
+
+\newpackagename\chemmacros{chemmacros}
+
+\newidxcmd\manual{\textsf{#1}}[\ (manual)]
+\newidxcmd\arrowtype{\code{#1}}[\ (arrow type)]
+
+\makeatletter
+\newcommand*\cf@arrow{%
+ \@ifstar
+ {\cf@arrow@star}
+ {\cf@arrow@nostar}%
+}
+\newrobustcmd*\cf@arrow@star[1]{%
+ \@ifnextchar[
+ {\cf@arrow@star@opt{#1}}
+ {\cf@arrow@star@opt{#1}[]}%
+}
+\newrobustcmd*\cf@arrow@nostar[1]{%
+ \@ifnextchar[
+ {\cf@arrow@nostar@opt{#1}}
+ {\cf@arrow@nostar@opt{#1}[]}%
+}
+\def\cf@arrow@star@opt#1[#2]{%
+ \ifblank{#2}
+ {\item\arrowtype*{#1}}
+ {\item\arrowtype*{#1}#2}%
+ \cnltx@checkdefault{\hfill\newline}%
+}
+\def\cf@arrow@nostar@opt#1[#2]{%
+ \ifblank{#2}
+ {\item\arrowtype{#1}}
+ {\item\arrowtype{#1}#2}%
+ \cnltx@checkdefault{\hfill\newline}%
+}
+
+\newenvironment{codedesc}
+ {%
+ \def\Code##1{\item\code{##1}\hfill\newline}%
+ \cnltxlist
+ }
+ {\endcnltxlist}
+
+\newenvironment{arrows}
+ {%
+ \let\arrow\cf@arrow
+ \cnltxlist
+ }
+ {\endcnltxlist}
+\makeatother
+
+\renewcommand*\AmS{\hologo{AmS}}
+
+\newcommand*\TikZ{Ti\textit{k}Z}
+
+\newname\hensel{Martin Hensel}
+
+\BeforeBeginEnvironment{example}{\vspace{\baselineskip}}
+\AfterEndEnvironment{example}{\vspace{\baselineskip}}
+\BeforeBeginEnvironment{sourcecode}{\vspace{\baselineskip}}
+\AfterEndEnvironment{sourcecode}{\vspace{\baselineskip}}
+
+\begin{document}
+
+\section{Introduction}
+Probably every chemist using \LaTeXe\ is aware of the great \pkg{mhchem}
+package by \hensel. There have always been some difficulties intertwining it
+with the \chemmacros{} package, though. Also, some other minor points in
+\pkg{mhchem} always bothered me, but they hardly seemed enough for a new
+package. They weren't even enough for a feature request to the \pkg{mhchem}
+author. The challenge and the fun of creating a new package and the wish for
+a highly customizable alternative led to \chemformula{} after all.
+
+\chemformula{} works very similar to \pkg{mhchem} but is more strict as to how
+compounds, stoichiometric factors and arrows are input. In the same time
+\chemformula{} offers \emph{many} possibilities to customize the output.
+
+\section{News}
+\subsection{Version 4.0}
+Since version 4.0\sinceversion{4.0}, the \chemformula{} package can be used
+independently from \chemmacros. This means that if you say
+\begin{sourcecode}
+ \usepackage{chemformula}
+\end{sourcecode}
+then \chemmacros\ will not be loaded. The \chemmacros\ package, however,
+\emph{will} load \chemformula.
+
+\subsection{Version 4.2}
+\begin{itemize}
+ \item New option \option{arrow-style}.
+ \item New command \cs{chlewis} that allows to add Lewis electrons to an
+ atom, see section~\ref{sec:lewis-formulae}.
+\end{itemize}
+
+\subsection{Version 4.3}
+\begin{itemize}
+ \item New option \option{stoich-print}.
+ \item New command \cs{chstoich}.
+ \item The commands \cs*{DeclareChem\meta{...}} now don't give an error any
+ more if the command already exists. This is more consistent with \LaTeX's
+ \cs*{DeclareRobustCommand}. For all those commands a version
+ \cs*{NewChem\meta{...}} is introduced that \emph{does} give an error if
+ the new command is already defined.
+\end{itemize}
+
+\subsection{Version 4.4}
+\begin{itemize}
+ \item A single dash \code{-} in \cs{ch} is now treated as a minus sign.
+ This is consistent with the behaviour of a \code{+}.
+\end{itemize}
+
+\subsection{Version 4.5}
+\begin{itemize}
+ \item New arrow types \arrowtype{>=<}, \arrowtype{>=<<}, \arrowtype{>>=<}
+ and \arrowtype{<==>}.
+ \item Internal changes to \cs{ch} allow usage of optional arguments of
+ \cs*{\textbackslash} and \cs*{label} in \chemmacros' \env*{reactions}
+ environment.
+\end{itemize}
+
+\subsection{Version 4.6}
+\begin{itemize}
+ \item New options \option{circled} and \option{circletype}. this allows to
+ set the behaviour as described on \chemmacros' manual for a specific usage
+ of \cs{ch}.
+\end{itemize}
+
+\subsection{Version 4.7}
+\begin{itemize}
+ \item Dependency change: \chemformula{} now requires the \TikZ{} library
+ \code{arrows.meta} instead of the library \code{arrows}. This requires
+ \TikZ{} version~3.0.0.
+\end{itemize}
+
+\subsection{Version 4.8}
+\begin{itemize}
+ \item The \chemformula{} package now is no longer part of the \chemmacros{}
+ bundle but is dirtributed as a package of it's own.
+\end{itemize}
+
+\section{Licence and Requirements}
+\license
+
+The \chemformula{} package needs and thus loads the packages
+\bnd{l3kernel}~\cite{bnd:l3kernel}, \pkg{xparse}, \pkg{l3keys2e} and
+\pkg{xfrac} (all three are part of the \bnd{l3packages}
+bundle~\cite{bnd:l3packages}),
+\pkg{tikz}\footnote{\CTANurl[graphics]{pgf}}~\cite{pkg:pgf},
+\pkg{amsmath}~\cite{pkg:amsmath}, \pkg{nicefrac}~\cite{pkg:nicefrac} and
+\pkg{scrlfile} (from the \KOMAScript\footnote{\CTANurl{koma-script}}
+bundle~\cite{bnd:koma-script}).
+
+\section{Setup}
+All of \chemformula's options belong to \chemmacros' module
+\module{chemformula}. This means if you load it via \chemmacros{} or in
+addition to \chemmacros{} they can be setup with
+\begin{commands}
+ \command{chemsetup}[\Oarg{chemformula}\marg{options}]
+ Set up options for \chemformula{} exclusively, or
+ \command{chemsetup}[\Marg{chemformula/\meta{option1},chemformula/\meta{option2}}]
+ Set up options for \chemformula{} together with others of \chemmacros'
+ options.
+\end{commands}
+However, if you're using \chemformula{} as a standalone package the command
+\cs{chemsetup} is not available. This is why \chemformula{} also has its own
+setup command:
+\begin{commands}
+ \command{setchemformula}[\marg{options}]
+ Set up \chemformula{} when using it independently from \chemmacros.
+\end{commands}
+
+\section{The Basic Principle}
+\chemformula{} offers one main command.
+\begin{commands}
+ \command{ch}[\oarg{options}\marg{input}]
+ \chemformula's main command.
+\end{commands}
+The usage will seem very familiar to you if you're familiar with \pkg{mhchem}:
+\begin{example}[side-by-side]
+ \ch{H2O} \par
+ \ch{Sb2O3} \par
+ \ch{H+} \par
+ \ch{CrO4^2-} \par
+ \ch{AgCl2-} \par
+ \ch{[AgCl2]-} \par
+ \ch{Y^{99}+} \par
+ \ch{Y^{99+}} \par
+ \ch{H2_{(aq)}} \par
+ \ch{NO3-} \par
+ \ch{(NH4)2S} \par
+ \ch{^{227}_{90}Th+} \par
+ $V_{\ch{H2O}}$ \par
+ \ch{Ce^{IV}} \par
+ \ch{KCr(SO4)2 * 12 H2O}
+\end{example}
+
+However, there are differences. The most notable one: \chemformula\
+distinguishes between different types of input. These different parts
+\emph{have} to be separated with blanks:
+\begin{commands}
+ \command{ch}[\Marg{part1 part2 part3 part4}]
+\end{commands}
+A blank in the input \emph{never} is a blank in the output. This role of the
+blank strictly holds and disregarding it can have unexpected results and even
+lead to errors.
+
+Another notable difference: \chemformula{} tries to avoid math mode whenever
+possible:
+\begin{example}[side-by-side]
+ \ch{A + B ->[a] C} \par
+ \ce{A + B ->[a] C}
+\end{example}
+
+This means that \cs{ch}\Marg{2H2O} is recognized as a \emph{single} part,
+which in this case is recognized as a compound.
+\begin{example}[side-by-side]
+ \ch{2H2O} \par
+ \ch{2 H2O}
+\end{example}
+This also means, that a part cannot contain a blank since this will
+automatically divide it into two parts. If you need an extra blank in the
+output you need to use \verbcode+~+. However, since commands in most cases
+gobble a space after them a input like \cs{ch}\Marg{\cs*{command} ABC} will be
+treated as a single part. If you want or need to divide them you need to add
+an empty group: \cs{ch}\Marg{\cs*{command}\marg{} ABC}. The different input
+types are described in the following sections.
+
+% TODO: Module überdenken, Beschreibung anpassen
+There are some options to customize the output of the \cs{ch} command. They
+can either be applied locally using the optional argument or can be set
+globally using the setup command. All options of \chemformula{} belong to the
+module \module{chemformula} and can be set in different ways:
+\begin{commands}
+ \command{chemsetup}[\Oarg{chemformula}\marg{options}]
+ when loaded via \chemmacros
+ \command{chemsetup}[\Marg{chemformula/\meta{options}}]
+ when loaded via \chemmacros
+ \command{setchemformula}[\marg{options}]
+ independent from \chemmacros
+\end{commands}
+
+\section{Stoichiometric Factors}
+A stoichiometric factor may only contain of numbers and the signs
+\verbcode+.,_/()+
+\begin{example}[side-by-side]
+ \ch{2} \par
+ \ch{12}
+
+ % decimals:
+ \ch{.5} \par
+ \ch{5,75}
+
+ % fractions:
+ \ch{3/2} \par
+ \ch{1_1/2}
+
+ % ``iupac'':
+ \ch{(1/2)}
+\end{example}
+
+As you can see if you input decimal numbers a missing leading zero is added.
+
+You have to be a little bit careful with the right syntax but I believe it is
+rather intuitive.
+\begin{sourcecode}
+ this won't work but will result in an error: \ch{1/1_1}
+\end{sourcecode}
+
+If stoichiometric factors are enclosed with parentheses the fractions are not
+recognized and missing leading zeros are not added. What's inside the
+parentheses is typeset as is.
+\begin{example}
+ \ch{(1/2) H2O} \ch{1/2 H2O} \ch{0.5 H2O}
+\end{example}
+You can find many examples like the following for stoichiometric factors in
+parentheses in the \acs{iupac} Green Book~\cite{iupac:greenbook}:
+\begin{reaction*}
+ (1/5) K "\ox*{7,Mn}" O4 + (8/5) HCl == (1/5) "\ox*{2,Mn}" Cl2 + (1/2) Cl2 + (1/5) KCl + (4/5) H2O
+\end{reaction*}
+
+There are a few possibilities to customize the output.
+\begin{options}
+ \keyval{decimal-marker}{marker}\Default{.}
+ The symbol to indicate the decimal.
+ \keychoice{frac-style}{math,xfrac,nicefrac}\Default{math}
+ Determines how fractions are displayed.
+ \keyval{frac-math-cmd}{command sequence}\Default{\cs*{frac}}
+ \sinceversion{4.1}Allows you to choose which command is used with
+ \keyis{frac-style}{math}. This needs to be a command sequence that takes
+ two arguments that are set in math mode.
+ \keyval{stoich-space}{skip}\Default{.1667em plus .0333em minus .0117em}
+ The space that is placed after the stoichiometric factor. A rubber
+ length.
+ \keybool{stoich-paren-parse}\Default{false}
+ If set to true stoichiometric factors enclosed by parentheses also are
+ parsed.
+ \keyval{stoich-print}{cs}\Default{\cs{chstoich}}
+ This option allows to redefine the macro that prints the stoichiometric
+ factors. \meta{cs} should be a macro that takes one mandatory argument.
+ \emph{Please note that using this option will disable \chemformula's
+ stoichiometric parsing as that is done by the default command
+ \cs{chstoich}.}
+\end{options}
+
+\begin{example}
+ \ch[decimal-marker={,}]{3.5} \ch[decimal-marker={$\cdot$}]{3,5}
+\end{example}
+
+The option \keyis{frac-style}{xfrac} uses the \verbcode+\sfrac+ command of the
+\pkg{xfrac} package. The output strongly depends on the font you use.
+\begin{example}
+ \ch[frac-style=xfrac]{3/2} \ch[frac-style=xfrac]{1_1/2}
+\end{example}
+\chemformula{} defines the instance \verbcode=formula-text-frac= which you can
+redefine to your needs. See the \pkg{xfrac} documentation for further
+information. The default definition is this:
+\begin{sourcecode}
+ \DeclareInstance{xfrac}{chemformula-text-frac}{text}
+ {
+ slash-left-kern = -.15em ,
+ slash-right-kern = -.15em
+ }
+\end{sourcecode}
+This document uses the font Linux Libertine~O and the following definition:
+\begin{sourcecode}
+ \DeclareInstance{xfrac}{chemformula-text-frac}{text}
+ {
+ scale-factor = 1 ,
+ denominator-bot-sep = -.2ex ,
+ denominator-format = \scriptsize #1 ,
+ numerator-top-sep = -.2ex ,
+ numerator-format = \scriptsize #1 ,
+ slash-right-kern = .05em ,
+ slash-left-kern = .05em
+ }
+\end{sourcecode}
+
+The option \keyis{frac-style}{nicefrac} uses the \verbcode+\nicefrac+ command
+of the \pkg{nicefrac} package.
+\begin{example}
+ \ch[frac-style=nicefrac]{3/2} \ch[frac-style=nicefrac]{1_1/2}
+\end{example}
+
+The option \option{stoich-space} allows you to customize the space between
+stoichiometric factor and the group following after it.
+\begin{example}[side-by-side]
+ \ch{2 H2O} \par
+ \ch[stoich-space=.3em]{2 H2O}
+\end{example}
+
+\section{Compounds}\label{ssec:compounds}
+\chemformula{} determines compounds as the type that ``doesn't fit in anywhere
+else.'' This point will become more clear when you know what the other types
+are.
+\begin{example}[side-by-side]
+ \ch{H2SO4} \par
+ \ch{[Cu(NH3)4]^2+}
+\end{example}
+
+\subsection{Adducts}
+\chemformula{} has two identifiers which will create adducts.
+\begin{commands}
+ \command{ch}[\Marg{A.B}] \ch{A.B}
+ \command{ch}[\Marg{A*B}] \ch{A*B}
+\end{commands}
+\begin{example}[side-by-side]
+ \ch{CaSO4.H2O} \par
+ \ch{CaSO4*H2O}
+\end{example}
+Since numbers in a compound always are treated as subscripts (see
+section~\ref{ssec:subscripts}) you sometimes need to introduce stoichiometric
+factors for the right output:
+\begin{example}[side-by-side]
+ \ch{Na3PO4*12H2O} \par
+ \ch{Na3PO4* 12 H2O} \par
+ \ch{Na3PO4 * 12 H2O}
+\end{example}
+
+\subsection{Subscripts}\label{ssec:subscripts}
+\emph{All} numbers in a compound are treated as subscripts.
+\begin{example}[side-by-side]
+ \ch{H2SO4}
+\end{example}
+If you want a letter to be a subscript you can use the math syntax:
+\begin{example}[side-by-side]
+ \ch{A_nB_m}
+\end{example}
+The subscript recognizes groups. You can also use math inside it.
+\begin{example}[side-by-side]
+ \ch{A_{$n$}B_{$m$}} \par
+ \ch{NaCl_{(aq)}}
+\end{example}
+
+\subsection{Commands}
+Commands are allowed in a compound:
+\begin{example}[side-by-side]
+ \ch{\textbf{A2}B3} \ch{A2\color{red}B3}
+\end{example}
+
+However, if the commands demand numbers as argument, \eg, space commands or
+\chemmacros' \verbcode+\ox+ command the direct use will fail. This is
+because the numbers are treated as subscripts \emph{before} the command
+expands.
+\begin{sourcecode}
+ \ch{A\hspace{2mm}B} will raise an error because \hspace sees something like
+ this: \hspace{$_2$mm}. Actually not at all like it but equally bad\ldots
+\end{sourcecode}
+See section~\ref{ssec:text} for a way around this.
+
+\subsection{Charges and Other Superscripts}
+\paragraph{Basics}
+If a compound \emph{ends} with a plus or minus sign it will be treated as
+charge sign and typeset as superscript. In other places a plus is treated as
+a triple bond and a dash will be used as a single bond, see
+section~\ref{ssec:bonds}.
+\begin{example}[side-by-side]
+ \ch{A+B} \ch{AB+} \par
+ \ch{A-B} \ch{AB-}
+\end{example}
+
+For longer charge groups or other superscripts you can use the math syntax.
+It recognizes groups and you can use math inside them. Inside these groups
+neither \code{+} nor \code{-} are treated as bonds. If a dot \code{.} is
+inside a superscript it is treated as indicator for a radical. A \code{*}
+gives the excited state.
+\begin{example}[side-by-side]
+ \ch{A^{x-}} \par
+ \ch{A^x-} \par
+ \ch{A^{x}-} \par
+ \ch{A^{$x-$}} \par
+ \ch{RNO2^{-.}} \par
+ \ch{^31H} \par
+ \ch{^{14}6C} \par
+ \ch{^{58}_{26}Fe} \par
+ \ch{NO^*}
+\end{example}
+
+Actually\changedversion{4.5a} a dot \code{.} is not always treated as
+indicator for a radical: if the dot in the superscript is followed by a number
+it is interpreted as a decimal sign. It is typeset according to the option
+\option{decimal-marker}. This may be a good place to mention that a comma
+\code{,} in a superscript is also typeset according to
+\option{decimal-marker}.
+
+\begin{example}[side-by-side]
+ \ch{^{22,98}_{11}Na}
+ \ch{^{22.98}_{11}Na}\par
+ \setchemformula{decimal-marker={,}}
+ \ch{^{22,98}_{11}Na}
+ \ch{^{22.98}_{11}Na}
+\end{example}
+
+Ions and ion composites with more than one charge can be typeset quite as
+easy:
+\begin{example}[side-by-side]
+ \ch{SO4^2-} \ch{Ca^2+ SO4^2-}
+\end{example}
+
+\paragraph{Charge Commands}
+You don't need to use \cs{mch} and related commands inside \cs{ch}. Indeed,
+you \emph{shouldn't} use them as they might mess with the subscript and
+superscript alignment. The \chemmacros\ option \code{circled} is obeyed by
+\cs{ch}.
+\begin{example}
+ \chemsetup[option]{circled=all}
+ \ch{H+ + OH- <=> H2O}
+\end{example}
+
+\chemformula{} knows the options \option{circled} and \option{circletype} also
+on its own:
+
+There are coupled with \chemmacros{} options, \ie, setting \chemmacros'
+options will also set \chemformula's equivalents. The other way around the
+options act independently: setting \chemformula's options will \emph{not} set
+\chemmacros' options.
+\begin{options}
+ \keychoice{circled}{formal,\default{all},none}\Default{formal}
+ \chemformula{} uses two different kinds of charges which indicate the usage
+ of real ($+/-$) and formal (\fplus/\fminus) charges. The choice
+ \code{formal} distinguishes between them, choice \code{none} displays them
+ all without circle, choice \code{all} circles all.
+ % circletype
+ \keychoice{circletype}{\default{chem},math}\Default{chem}
+ This option switches between two kinds of circled charge symbols:
+ \cs{fplus} \fplus\ and \verbcode+$\oplus$+ $\oplus$.
+\end{options}
+
+\paragraph{Behaviour}
+The supercripts behave differently depending on their position in a compound,
+if there are super- and subscripts following each other directly.
+\begin{example}
+ \ch{^33B} \ch{{}^33B} \ch{3^3B} \ch{B^3} \ch{B3^3} \par
+ \ch{^{23}_{123}B} \ch{{}^{23}_{123}B} \ch{_{123}^{23}B}
+ \ch{B^{23}} \ch{B_{123}^{23}} \par
+ \ch{^{123}_{23}B} \ch{{}^{123}_{23}B} \ch{_{23}^{123}B}
+ \ch{B^{123}} \ch{B23^{123}}
+\end{example}
+\begin{itemize}
+ \item If a compound \emph{starts} with a sub- or superscript both sub- and
+ superscript are aligned to the \emph{right} else to the \emph{left}.
+ \item If a compound \emph{does not start} with a sub- or superscript and
+ there is both a sub- and a superscript, the superscript is shifted
+ additionally by a length determined from the option
+ \key{charge-hshift}{dim}, also see page~\pageref{desc:charge-hshift}f.
+\end{itemize}
+The second point follows \ac{iupac}'s recommendations:
+\begin{cnltxquote}[{\acs{iupac} Green Book {\cite[][p.\,51]{iupac:greenbook}}}]
+ In writing the formula for a complex ion, spacing for charge number can be
+ added (staggered arrangement), as well as parentheses:
+ \ch[charge-hshift=full]{SO4^2-}, \ch{(SO4)^2-}. The staggered arrangement
+ is now recommended.
+\end{cnltxquote}
+
+\subsection{Bonds}\label{ssec:bonds}
+\subsubsection{Native Bonds}
+There are three kinds of what I will call ``native bonds'':
+\begin{example}[side-by-side]
+ single: \ch{CH3-CH3} \par
+ double: \ch{CH2=CH2} \par
+ triple: \ch{CH+CH}
+\end{example}
+
+\subsubsection{Flexible Bonds}
+\paragraph{Predefined Bonds}
+In addition to the three native bonds there are a few more which can be called
+by
+\begin{commands}
+ \command{bond}[\marg{bond name}]
+ Prints the bond type specified by \meta{bond name}.
+\end{commands}
+The predefined bond types are shown in table~\vref{tab:bond_types}.
+
+\begin{table}
+ \centering
+ \caption{Bonds available with \cs*{bond}.}
+ \label{tab:bond_types}
+ \begin{tabular}{lcl}
+ \toprule
+ \bfseries name & \bfseries appearance & \bfseries aliases \\
+ \midrule
+ \code{single} & \bond{single} & \code{normal}, \code{sb} \\
+ \code{double} & \bond{double} & \code{db} \\
+ \code{triple} & \bond{triple} & \code{tp} \\
+ \code{dotted} & \bond{dotted} & \code{semisingle} \\
+ \code{deloc} & \bond{deloc} & \code{semidouble} \\
+ \code{tdeloc} & \bond{tdeloc} & \code{semitriple} \\
+ \code{co>} & \bond{co>} & \code{coordright} \\
+ \code{<co} & \bond{<co} & \code{coordleft} \\
+ \bottomrule
+ \end{tabular}
+\end{table}
+
+\begin{example}
+ \ch{C\bond{sb}C\bond{db}C\bond{tp}C\bond{deloc}C\bond{tdeloc}C\bond{co>}C\bond{<co}C}
+\end{example}
+
+\paragraph{Own Bonds}
+\chemformula{} offers commands to define own bond types:
+\begin{commands}
+ \command{NewChemBond}[\marg{name}\marg{code}]
+ \sinceversion{4.3}Define the new bond type \meta{name}. Issue an error if
+ a bond \meta{name} already exists.
+ \command{DeclareChemBond}[\marg{name}\marg{code}]
+ Define the new bond type \meta{name} or overwrite it if it already
+ exists.
+ \command{RenewChemBond}[\marg{name}\marg{code}]
+ Redefine the existing bond type \meta{name}. Issue an error if a bond
+ \meta{name} doesn't exist.
+ \command{NewChemBondAlias}[\marg{new name}\marg{old name}]
+ \sinceversion{4.3}Declare the bond type \meta{new name} to be an alias of
+ \meta{old name}. Issue an error if a bond \meta{new name} already
+ exists.
+ \command{DeclareChemBondAlias}[\marg{new name}\marg{old name}]
+ Declare the bond type \meta{new name} to be an alias of \meta{old name}.
+ \command{ShowChemBond}[\marg{name}]
+ Print the definition of bond type \meta{name}.
+\end{commands}
+The usage is best described with an example. So let's see how the
+\code{single} bond and the \code{co>} bond are defined:
+\begin{sourcecode}
+ \NewChemBond{single}
+ { \draw[chembond] (chemformula-bond-start) -- (chemformula-bond-end) ; }
+ \NewChemBond{coordright}
+ {
+ \draw[chembond,butt cap->]
+ (chemformula-bond-start) -- (chemformula-bond-end) ;
+ }
+ \NewChemBondAlias{co>}{coordright}
+\end{sourcecode}
+Two points are important: the names of the starting and the ending
+coordinates, \code{chemformula-bond-start} and \code{chemformula-bond-end},
+and the \TikZ\ style of the bonds \code{chembond}.
+
+So, let's say you want to define a special kind of dashed bond. You could do
+this:
+\begin{example}
+ \usetikzlibrary{decorations.pathreplacing}
+ \makeatletter
+ \NewChemBond{dashed}
+ {
+ \draw[
+ chembond,
+ decorate,
+ decoration={
+ ticks,
+ segment length=\chemformula@bondlength/10,amplitude=1.5pt
+ }]
+ (chemformula-bond-start) -- (chemformula-bond-end) ;
+ }
+ \makeatother
+ \chemsetup[chemformula]{bond-length=2ex}
+ \ch{C\bond{dashed}C}
+\end{example}
+
+The last example showed you another macro: \verbcode+\chemformula@bondlength+.
+It only exists so you can use it to access the bond length as set with
+\option{bond-length} directly.
+
+\subsection{Customization}\label{ssec:compounds:customization}
+These options allow you to customize the ouptut of the compounds:
+\begin{options}
+ \keyval{subscript-vshift}{dim}\Default{0pt}
+ Extra vertical shift of the subscripts.
+ \keychoice{subscript-style}{text,math}\Default{text}
+ Style that is used to typeset the subscripts.
+ \keyval{charge-hshift}{dim}\Default{.25em}
+ Shift of superscripts when following a subscript.\label{desc:charge-hshift}
+ \keyval{charge-vshift}{dim}\Default{0pt}
+ Extra vertical shift of the superscripts.
+ \keychoice{charge-style}{text,math}\Default{text}
+ Style that is used to typeset the superscripts.
+ \keychoice{circled}{formal,\default{all},none}\Default{formal}
+ \sinceversion{4.6}Like \chemmacros' package option but local to
+ \chemformula's \cs{ch}. That is: since \chemmacros' macros use
+ \chemformula's mechanism this is effectively an alias.
+ \keychoice{circletype}{\default{chem},math}\Default{chem}
+ \sinceversion{4.6}Like \chemmacros' package option but local to
+ \chemformula's \cs{ch}. That is: since \chemmacros' macros use
+ \chemformula's mechanism this is effectively an alias.
+ \keyval{adduct-space}{dim}\Default{.1333em}
+ Space to the left and the right of the adduct point.
+ \keyval{bond-length}{dim}\Default{.5833em}
+ The length of the bonds.
+ \keyval{bond-offset}{dim}\Default{.07em}
+ Space between bond and atoms.
+ \keyval{bond-style}{\TikZ}\Default
+ \TikZ\ options for the bonds.
+ \keyval{bond-penalty}{num}\Default{10000}
+ \sinceversion{4.0a}The penalty that is inserted after a bond for
+ (dis-)allowing line breaks.
+ \keyval{radical-style}{\TikZ}\Default
+ \TikZ\ options for the radical point.
+ \keyval{radical-radius}{dim}\Default{.2ex}
+ The radius of the radical point.
+ \keyval{radical-hshift}{dim}\Default{.15em}
+ Horizontal shift before the radical point is drawn.
+ \keyval{radical-vshift}{dim}\Default{.5ex}
+ Vertical shift relative to the current baseline.
+ \keyval{radical-space}{dim}\Default{.15em}
+ Horizontal shift after the radical point is drawn.
+\end{options}
+
+Maybe you have noticed that charges of certain ions are shifted to the
+right.
+\begin{example}[side-by-side]
+ \ch{SO4^2-} \ch{NH4+} \ch{Na+}
+\end{example}
+They are shifted if they \emph{follow} a subscript which follows \ac{iupac}
+recommendations~\cite[][p.\,51]{iupac:greenbook}. The amount of the shift can
+be set with the option \option{charge-hshift}.
+\begin{example}
+ \ch{SO4^2-} \ch{NH4+} \ch{Na+} \par
+ \chemsetup[chemformula]{charge-hshift=.5ex}
+ \ch{SO4^2-} \ch{NH4+} \ch{Na+} \par
+ \chemsetup[chemformula]{charge-hshift=.5pt}
+ \ch{SO4^2-} \ch{NH4+} \ch{Na+}
+\end{example}
+
+Despite \ac{iupac}'s recommendation \chemformula{} does not make fully staggered
+arrangements in the default setting as I find it hard to read in some cases
+and ugly in others. Since this is a subjective decision \chemformula{} not only
+let's you define the absolute amount of the shift but also provides a
+possibility for full staggered arrangements. For this you have to use
+\keyis{charge-hshift}{full}.
+\begin{example}
+ \ch[charge-hshift=0pt]{C5H11+} \ch[charge-hshift=0pt]{SO4^2-} \par
+ \ch{C5H11+} \ch{SO4^2-} \par
+ \ch[charge-hshift=1ex]{C5H11+} \ch[charge-hshift=1ex]{SO4^2-} \par
+ \ch[charge-hshift=full]{C5H11+} \ch[charge-hshift=full]{SO4^2-}
+\end{example}
+
+If you don't want the charges to be typeset in text mode you can switch to
+math mode:
+\begin{example}
+ \ch{M^x+} \ch{SO4^2-} \par
+ \chemsetup[chemformula]{charge-style = math}
+ \ch{M^x+} \ch{SO4^2-}
+\end{example}
+
+The option \option{subscript-vshift} can be used to adjust the vertical shift
+of the subscripts:
+\begin{example}
+ \ch{H2SO4} \ch{Na3PO4} \par
+ \chemsetup[chemformula]{subscript-vshift=.5ex}
+ \ch{H2SO4} \ch{Na3PO4} \par
+ \chemsetup[chemformula]{subscript-vshift=-.2ex}
+ \ch{H2SO4} \ch{Na3PO4}
+\end{example}
+
+You can choose the mode subscripts are typeset in the same way as it is
+possible for the charges:
+\begin{example}
+ \ch{A_nB_m} \ch{H2SO4} \par
+ \chemsetup[chemformula]{subscript-style = math}
+ \ch{A_nB_m} \ch{H2SO4}
+\end{example}
+
+The option \option{adduct-space} sets the space left and right to the adduct
+symbol $\cdot$.
+\begin{example}
+ \ch{Na3PO3*H2O} \par
+ \chemsetup[chemformula]{adduct-space=.2em}
+ \ch{Na3PO3*H2O}
+\end{example}
+
+Changing the length of the bonds:
+\begin{example}
+ \chemsetup[chemformula]{bond-length=4mm}%
+ single: \ch{CH3-CH3} \par
+ double: \ch{CH2=CH2} \par
+ triple: \ch{CH+CH}
+\end{example}
+
+You can change the distance between bond and atom, too:
+\begin{example}
+ \ch{H-H + N+N + O=O} \par
+ \ch[bond-offset=1pt]{H-H + N+N + O=O}
+\end{example}
+
+\subsection{Standalone Formulae}
+\chemformula\sinceversion{4.0} offers a command that \emph{only accepts} the
+\enquote{compound} input type:
+\begin{commands}
+ \command{chcpd}[\oarg{options}\marg{compound}]
+ Typeset single compounds.
+\end{commands}
+
+\section{Special Input Types}
+There are some \enquote{special type} input groups.
+
+\subsection{Single Token Groups}
+The first kind are groups which consist of only one token, namely of the
+following ones:
+\begin{commands}
+ \command{ch}[\Marg{ + } \ch{ + }]
+ Creates the plus sign between compounds with space around it:\\
+ \cs{ch}\Marg{2 Na + Cl2} \ch{2 Na + Cl2}
+ \command{ch}[\Marg{ - } \ch{ - }]
+ \sinceversion{4.3a}Creates the minus sign between compounds with space
+ around it:\\
+ \cs{ch}\Marg{M - H} \ch{M - H}
+ \command{ch}[\Marg{ v } \ch{ v }]
+ Sign for precipitate: \cs{ch}\Marg{BaSO4 v} \ch{BaSO4 v}
+ \command{ch}[\Marg{ \textasciicircum\ } \ch{ ^ }]
+ Sign for escaping gas\footnotemark: \cs{ch}\Marg{H2 \textasciicircum}
+ \ch{H2 ^}
+\end{commands}
+\footnotetext{Is this the correct English term? Please correct me if it isn't.}
+
+The space left and right of the plus and the minus sign can be set with this
+option:
+\begin{options}
+ \keyval{plus-space}{skip}\Default{.3em plus .1em minus .1em}
+ A rubber length.
+ \keyval{plus-penalty}{num}\Default{700}
+ \sinceversion{4.0a}The penalty that is inserted after the plus and the
+ minus sign for (dis-)allowing line breaks.
+\end{options}
+\begin{example}[side-by-side]
+ \ch{A + B}\par
+ \ch[plus-space=4pt]{A + B}
+\end{example}
+
+\subsection{Option Input}
+Sometimes you might want to apply an option only to a part of a, say,
+reaction. Of course you have the possibility to use \cs{ch} several times.
+\begin{example}
+ \ch{H2O +}\textcolor{red}{\ch{H2SO4}}\ch{-> H3O+ + HSO4-} \par
+ \ch{H2O +}\ch[subscript-vshift=2pt]{H2SO4}\ch{-> H3O+ + HSO4-}
+\end{example}
+This, however, interrupts the input in your source and \emph{may} mess with
+the spacing. That's why there is an alternative:
+\begin{commands}
+ \command{ch}[\Marg{ @\marg{options} }]
+ The options specified this way will be valid \emph{only} until the next
+ compound is set.
+\end{commands}
+\begin{example}
+ \ch{H2O +}\textcolor{red}{\ch{H2SO4}}\ch{-> H3O+ + HSO4-} \par
+ \ch{H2O + @{format=\color{red}} H2SO4 -> H3O+ + HSO4-} \par
+ or of course:\par
+ \ch{H2O + \textcolor{red}{H2SO4} -> H3O+ + HSO4-}\par\bigskip
+ \ch{H2O +}\ch[subscript-vshift=2pt]{H2SO4}\ch{-> H3O+ + HSO4-} \par
+ \ch{H2O + @{subscript-vshift=2pt} H2SO4 -> H3O+ + HSO4-}
+\end{example}
+
+\section{Escaped Input}
+In some cases it may be desirable to prevent \chemformula{} from parsing the
+input. This can be done in two ways.
+
+\subsection{Text}\label{ssec:text}
+If you put something between \verbcode+" "+ or \verbcode+' '+ then the input
+will be treated as normal text, except that spaces are not allowed and have to
+be input with \verbcode+~+.
+\begin{commands}
+ \command{ch}[\Marg{ "\meta{escaped text}" }]
+ One of two possibilities to \emph{escape} \chemformula's parsing.
+ \command{ch}[\Marg{ '\meta{escaped text}' }]
+ The second of two possibilities to \emph{escape} \chemformula's parsing.
+\end{commands}
+\begin{example}
+ \ch{"\ox{2,Ca}" O} \par
+ \ch{"\ldots\," Na + "\ldots\," Cl2 -> "\ldots\," NaCl} \par
+ \ch{'A~->~B'}
+\end{example}
+In many cases you won't need to escape the input. But when you get into
+trouble when using a command inside \cs{ch} try hiding it.
+
+\subsection{Math}
+If you especially want to input math you just enclose it with \verbcode+$ $+.
+This output is different from the escaped text as it is followed by a space.
+The reasoning behind this is that I assume math will mostly be used to replace
+stoichiometric factors.
+\begin{commands}
+ \command{ch}[\Marg{ \string$\meta{escaped math}\string$ }]
+ One of two possibilities to \emph{escape} \chemformula's parsing into math
+ mode.
+ \command{ch}[\Marg{ \string\(\meta{escaped math}\string\) }]
+ The second of two possibilities to \emph{escape} \chemformula's parsing
+ into math mode.
+\end{commands}
+\begin{example}[side-by-side]
+ escaped text: \ch{"$x$" H2O} \par
+ escaped math: \ch{$x$ H2O} \par
+ also escaped math: \ch{\(x\) H2O} \par
+ \ch{$2n$ Na + $n$ Cl2 -> $2n$ NaCl}
+\end{example}
+
+The space that is inserted after a math group can be edited:
+\begin{options}
+ \keyval{math-space}{skip}\Default{.1667em plus .0333em minus .0117em}
+ A rubber length.
+\end{options}
+\begin{example}
+ \ch{$2n$ Na + $n$ Cl2 -> $2n$ NaCl} \par
+ \chemsetup[chemformula]{math-space=.25em}
+ \ch{$2n$ Na + $n$ Cl2 -> $2n$ NaCl} \par
+ \ch{$A->B$}
+\end{example}
+
+\section{Arrows}\label{sec:arrows}
+\subsection{Arrow types}
+Arrows are input in the same intuitive way they are with \pkg{mhchem}.
+There are various different types:
+\begin{arrows}
+ \arrow{->}[ \charrow{->}]
+ standard right arrow
+ \arrow{<-}[ \charrow{<-}]
+ standard left arrow
+ \arrow{-/>}[ \charrow{-/>}]
+ does not react (right)
+ \arrow{</-}[ \charrow{</-}]
+ does not react (left)
+ \arrow{<->}[ \charrow{<->}]
+ resonance arrow
+ \arrow{<>}[ \charrow{<>}]
+ reaction in both directions
+ \arrow{==}[ \charrow{==}]
+ stoichiometric equation
+ \arrow{<=>}[ \charrow{<=>}]
+ equilibrium arrow
+ \arrow{>=<}[ \charrow{>=<}]
+ reversed equilibrium arrow
+ \arrow{<=>>}[ \charrow{<=>>}]
+ unbalanced equilibrium arrow to the right
+ \arrow{>=<<}[ \charrow{>=<<}]
+ reversed unbalanced equilibrium arrow to the right
+ \arrow{<<=>}[ \charrow{<<=>}]
+ unbalanced equilibrium arrow to the left
+ \arrow{>>=<}[ \charrow{>>=<}]
+ reversed unbalanced equilibrium arrow to the left
+ \arrow{<o>}[ \charrow{<o>}]
+ isolobal arrow
+ \arrow{<==>}[ \charrow{<==>}]
+ I've seen this one used. I'm not sure it actually has a meaning in
+ chemical equations. If you have some official reference for this arrow
+ type please feel free to contact me.
+\end{arrows}
+All these arrows are drawn with \TikZ.
+\begin{example}
+ \ch{H2 + Cl2 -> 2 HCl} \par
+ \ch{H2O + CO3^2- <=> OH- + HCO3-} \par
+ \ch{A <- B} \par
+ \ch{\{[CH2=CH-CH2]- <-> {}[CH2-CH=CH2]- \}} \par
+ \ch{A <> B} \par
+ \ch{H+ + OH- <=>> H2O} \par
+ \ch{2 NO2 <<=> N2O4}
+\end{example}
+
+\subsection{Labels}
+The arrows take two optional arguments to label them.
+\begin{arrows}
+ \arrow*{->\oarg{above}\oarg{below}}
+ Add text above or under an arrow.
+\end{arrows}
+\begin{example}[side-by-side]
+ \ch{A ->[a] B} \par
+ \ch{A ->[a][b] B} \par
+ \ch{A ->[\SI{100}{\celsius}] B}
+\end{example}
+The label text can be parsed seperately from the arrow. The recipe is easy:
+leave blanks.
+\begin{example}[side-by-side]
+ \ch{A ->[H2O] B} \par
+ \ch{A ->[ H2O ] B} \par
+ \ch{A ->[ "\ox{2,Ca}" F2 ] B} \par
+ \ch{A ->[$\Delta$,~ \[H+ \]] B}
+\end{example}
+% TODO: correct info about []
+
+If you leave the blanks \chemformula{} treats the groups inside the square
+brackets as seperated input types. The arrow reads its arguments
+\emph{afterwards}. As you can see the arrows \enquote{grow} with the length
+of the labels. What stays constant is the part that protrudes the labels. As
+you also can see in the last example square brackets inside the arrow
+arguments can be produced using \cs*{[} and \cs*{]}. They keep their usual
+meaning outside \cs{ch}. These commands were necessary since the usual
+grouping (\ie, hiding the brackets inside curly brackets) didn't work due to
+the way \cs{ch} read its argument. This is no longer true but meanwhile
+\cs*{[} and \cs*{]} are kept for backwards compatibility.
+\begin{example}
+ \ch{A ->[a] B} \par
+ \ch{A ->[ab] B} \par
+ \ch{A ->[abc] B} \par
+ \ch{A ->[abc~abc] B} \par
+ % needs the `chemfig' package:
+ \setatomsep{15pt}
+ \ch{A ->[ "\chemfig{-[:30]-[:-30]OH}" ] B} \par
+ \ch{A ->[[]] B} vs. \ch{A ->[\[\]] B}
+\end{example}
+
+\subsection{Customization}
+These are the options which enable you to customize the arrows:
+\begin{options}
+ \keyval{arrow-offset}{dim}\Default{.75em}
+ This is the length that an arrow protrudes a label on both sides. This
+ means an empty arrow's length is two times \code{arrow-offset}.
+ \keyval{arrow-min-length}{dim}\Default{0pt}
+ \sinceversion{3.6b}The minimal length an error must have unless two times
+ \key{arrow-offset} plus the width of the label is larger.
+ \keyval{arrow-yshift}{dim}\Default{0pt}
+ Shifts an arrow up (positive value) or down (negative value).
+ \keyval{arrow-ratio}{<factor>}\Default{.6}
+ The ratio of the arrow lengths of the unbalanced equilibrium. \code{.4}
+ would mean that the length of the shorter arrow is $0.4\times$ the length
+ of the longer arrow.
+ \keyval{compound-sep}{dim}\Default{.5em}
+ The space between compounds and the arrows.
+ \keyval{label-offset}{dim}\Default{2pt}
+ The space between the labels and the arrows.
+ \keyval{label-style}{font command}\Default{\cs*{footnotesize}}
+ The relative font size of the labels.
+ \keyval{arrow-penalty}{num}\Default{0}
+ \sinceversion{4.0a}The penalty that is inserted after an arrow for
+ (dis-)allowing line breaks.
+ \keyval{arrow-style}{\TikZ}\Default
+ \sinceversion{4.1a}Additonal \TikZ\ keys for formatting the arrows.
+\end{options}
+
+The following code shows the effect of the different options on the \verbcode+<=>>+
+arrow:
+\begin{example}
+ standard: \ch{A <=>>[x][y] B} \par
+ longer: \ch[arrow-offset=12pt]{A <=>>[x][y] B} \par
+ higher: \ch[arrow-yshift=2pt]{A <=>>[x][y] B} \par
+ more balanced: \ch[arrow-ratio=.8]{A <=>>[x][y] B} \par
+ labels further away: \ch[label-offset=4pt]{A <=>>[x][y] B} \par
+ larger distance to compounds: \ch[compound-sep=2ex]{A <=>>[x][y] B} \par
+ smaller labels: \ch[label-style=\tiny]{A <=>[x][y] B}
+\end{example}
+
+If you want to have different arrow tips\sinceversion{4.7} there is an easy
+way to use existing arrow tips (as defined by \TikZ). \chemformula{} uses
+three different arrow tips: \code{cf}, \code{left cf} and \code{right cf}. If
+you want them to match those of \pkg{chemfig}~\cite{pkg:chemfig} for example
+you could do:
+\begin{sourcecode}
+ \pgfkeys{
+ cf /.tip = {CF@full} ,
+ left cf /.tip = {CF@half}
+ }
+\end{sourcecode}
+\pkg{chemfig} has no equivalent of \code{right cf}. This mechanism relies on
+\TikZ{} version~3.0.0 and the new \code{arrows.meta} library.
+
+\subsection{Modify Arrow Types}\label{sec:arrows_modify}
+The arrows are defined with the commands
+\begin{commands}
+ \command{NewChemArrow}[\marg{type}\marg{\TikZ}]
+ Define the new arrow type \meta{type}. Issue an error if an arrow type
+ \meta{type} already exists.
+ \command{DeclareChemArrow}[\marg{type}\marg{\TikZ}]
+ Define the new arrow type \meta{type} or overwrite it if it already
+ exists.
+ \command{RenewChemArrow}[\marg{type}\marg{\TikZ}]
+ Redefine the arrow type \meta{type}. Issue an error if an arrow type
+ \meta{type} doesn't exist.
+ \command{ShowChemArrow}[\marg{type}]
+ Print out the current definition of the arrow type \meta{type}.
+\end{commands}
+\meta{type} is the sequence of tokens that is replaced with the actual arrow
+code. For example the basic arrow is defined via
+\begin{sourcecode}
+ \NewChemArrow{->}{
+ \draw[chemarrow,-cf] (cf_arrow_start) -- (cf_arrow_end) ;
+ }
+\end{sourcecode}
+In order to define arrows yourself you need to know the basics of
+\TikZ\footnote{Please see the \manual{pgfmanual} for details.}. The
+predefined arrows use the arrow tips \code{cf}, \code{left cf} and \code{right
+ cf}. They also all except the net reaction arrow \code{==} use the
+\TikZ-style \code{chemarrow} that you should use, too, if you want the option
+\option{arrow-style} to have an effect.
+
+There are some predefined coordinates you can and should use. For
+completeness' sake the arrow tips and the \TikZ-style are also listed:
+\begin{codedesc}
+ \Code{(cf\_arrow\_start)}
+ The beginning of the arrow.
+ \Code{(cf\_arrow\_end)}
+ The end of the arrow.
+ \Code{(cf\_arrow\_mid)}
+ The mid of the arrow.
+ \Code{(cf\_arrow\_mid\_start)}
+ The beginning of the shorter arrow in types like \verbcode+<=>>+.
+ \Code{(cf\_arrow\_mid\_end)}
+ The end of the shorter arrow in types like \verbcode+<=>>+.
+ \Code{cf}
+ A double-sided arrow tip.
+ \Code{left cf}
+ A left-sided arrow tip.
+ \Code{right cf}
+ A right-sided arrow tip.
+ \Code{chemarrow}
+ \chemformula's \TikZ-style that is applied to the arrows and set with
+ \option{arrow-style}
+\end{codedesc}
+\begin{example}
+ \NewChemArrow{.>}{
+ \draw[chemarrow,-cf,dotted,red] (cf_arrow_start) -- (cf_arrow_end);
+ }
+ \NewChemArrow{n>}{
+ \draw[chemarrow,-cf]
+ (cf_arrow_start)
+ .. controls ([yshift=3ex]cf_arrow_mid) ..
+ (cf_arrow_end);
+ }
+ \ch{A .> B} \ch{A .>[a][b] B} \ch{A n> B}
+\end{example}
+
+\begin{example}
+ \texttt{\ShowChemArrow{->}} \par
+ \RenewChemArrow{->}{\draw[chemarrow,->,red] (cf_arrow_start) -- (cf_arrow_end) ;}
+ \texttt{\ShowChemArrow{->}} \par
+ \ch{A -> B}
+\end{example}
+
+\subsection{Standalone Arrows}
+\chemformula{} offers\sinceversion{4.0} a command that \emph{only accepts} the
+\enquote{arrow} input type:
+\begin{commands}
+ \command{charrow}[\marg{type}\oarg{above}\oarg{below}]
+ Print the arrow type \meta{type}.
+\end{commands}
+This command is internally used for the arrows, too, when \cs{ch} is parsed.
+
+\section{Names}
+\subsection{Syntax}
+\chemformula{} has a built-in syntax to write text under a compound. In a way
+it works very similar to the arrows.
+\begin{commands}
+ \command{ch}[\Marg{ !(\meta{text})( \meta{formula} ) }]
+ Writes \meta{text} below \meta{formula}.
+\end{commands}
+If an exclamation mark is followed by a pair of parentheses \chemformula{} will
+parse it this way:
+\begin{example}
+ \ch{!(ethanol)( CH2CH2OH )}
+\end{example}
+The same what's true for the arrows arguments holds for these arguments: if
+you leave blanks the different parts will be treated according to their input
+type before the text is set below the formula.
+\begin{example}
+ \ch{!(water)(H2O)} \quad
+ \ch{!( "\textcolor{blue}{water}" )( H2O )} \quad
+ \ch{!( $2n-1$ )( H2O )} \quad
+ \ch{!( H2O )( H2O )} \quad
+ \ch{!(oxonium)( H3O+ )}
+\end{example}
+If for some reason you want to insert an exclamation mark \emph{without} it
+creating a name you only have to make sure it isn't followed by parentheses.
+\begin{example}[side-by-side]
+ \ch{H2O~(!)} \par
+ \ch{A!{}()}
+\end{example}
+
+\subsection{Customization}
+\chemformula{} provides two options to customize the output of the names:
+\begin{options}
+ \keyval{name-format}{commands}\Default{\cs*{scriptsize}\cs*{centering}}
+ The format of the name. This can be arbitrary input.
+ \keychoice{name-width}{\meta{dim},auto}\Default{auto}
+ The width of the box where the label is put into. \code{auto} will detect
+ the width of the name and set the box to this width.
+\end{options}
+\begin{example}
+ \ch{!(acid)( H2SO4 ) -> B} \par
+ \ch[name-format=\sffamily\small]{!(acid)( H2SO4 ) -> B} \par
+ \ch[name-format=\scriptsize N:~]{!(acid)( H2SO4 ) -> B} \par
+ \ch[name-width=3em,name-format=\scriptsize\raggedright]{!(acid)( H2SO4 ) -> B}
+\end{example}
+
+\subsection{Standalone Names}
+\chemformula{} offers a command\sinceversion{4.0} that allows the usage of the
+\enquote{name} syntax in normal text. This is the command that a bang is
+replaced with in \chemformula's formulas, actually. Both arguments are
+mandatory.
+\begin{commands}
+ \command{chname}[\darg{text~1}\darg{text~2}]
+ The command that is useed internally for placing \meta{text~1} below of
+ \meta{text~2}.
+\end{commands}
+
+\section{Format and Font}\label{sec:format}
+In the standard setting \chemformula{} doesn't make any default changes to the
+font of the formula output. Let's take a look at a nonsense input which shows
+all features:
+\begin{example}[pre-output={\biolinumLF\libertineLF\chemsetup{chemformula/format=}}]
+ \newcommand*\sample{%
+ \ch{H2C-C+C-CH=CH+ + CrO4^2-
+ <=>[x][y]
+ 2.5 Cl^{-.} + 3_1/2 Na*OH_{(aq)} + !(name)( A^n ) "\LaTeXe"}
+ }
+ \sample
+\end{example}
+\newcommand*\sample{%
+ \ch{H2C-C+C-CH=CH+ + CrO4^2-
+ <=>[x][y]
+ 2.5 Cl^{-.} + 3_1/2 Na*OH_{(aq)} + !(name)( A^n ) "\LaTeXe"}
+}
+
+Now we're going to change different aspects of the font a look what happens:
+\begin{example}[pre-output={\biolinumLF\libertineLF\chemsetup{chemformula/format=}}]
+ \sffamily Hallo \sample \\
+ \ttfamily Hallo \sample \normalfont \\
+ \bfseries Hallo \sample \normalfont \\
+ \itshape Hallo \sample
+\end{example}
+As you can see most features adapt to the surrounding font.
+
+If you want to change the default format you need to use this option:
+\begin{options}
+ \keyval{format}{anything}\Default
+ Adds arbitrary code before the output of \cs{ch}.
+\end{options}
+\begin{example}[pre-output={\biolinumLF\libertineLF\chemsetup{chemformula/format=}}]
+ \definecolor{newblue}{rgb}{.1,.1,.5}
+ \chemsetup[chemformula]{format=\color{newblue}\sffamily}
+ \sffamily Hallo \sample \\
+ \ttfamily Hallo \sample \normalfont \\
+ \bfseries Hallo \sample \normalfont \\
+ \itshape Hallo \sample
+\end{example}
+
+You can also specifically change the fontfamily, fontseries and fontshape of
+the output.
+\begin{options}
+ \keyval{font-family}{family}\Default
+ Changes the fontfamily of the output with \cs*{fontfamily}\marg{family}.
+ \keyval{font-series}{series}\Default
+ Changes the fontseries of the output with \cs*{fontseries}\marg{series}.
+ \keyval{font-shape}{shape}\Default
+ Changes the fontshape of the output with \cs*{fontshape}\marg{shape}.
+\end{options}
+\begin{example}[pre-output={\biolinumLF\libertineLF\chemsetup{chemformula/format=}}]
+ \chemsetup[chemformula]{font-series=bx}
+ Hallo \sample \par
+ \sffamily Hallo \sample \normalfont \par
+ \chemsetup[chemformula]{font-family=lmss,font-series=m} Hallo \sample
+ \normalfont \par
+ \itshape Hallo \sample
+\end{example}
+
+If you're using \XeLaTeX\ or \LuaLaTeX\ and have loaded \pkg{fontspec} you
+have the possibilty to set the font with it:
+\begin{options}
+ \keyval{font-spec}{font}\Default
+ Use font \meta{font} for \chemformula's formulas.
+\end{options}
+or with options
+\begin{options}
+ \keychoice{font-spec}{\Marg{[\meta{options}]\meta{font}}}
+ Use font \meta{font} with options \meta{options} for \chemformula's
+ formulas.
+\end{options}
+Since this document is typeset with \pdfLaTeX\ the option cannot be
+demonstrated here.
+
+\section{Usage In Math Equations}
+The \cs{ch} command can be used inside math equations. It recognizes
+\verbcode+\\+ and \verbcode+&+ and passes them on. However, you can't use the
+optional arguments of \verbcode+\\+ inside \cs{ch}.
+\begin{example}
+ \begin{align}
+ \ch{
+ H2O & ->[a] H2SO4 \\
+ Cl2 & ->[x][y] CH4
+ }
+ \end{align}
+ \begin{align*}
+ \ch{
+ RNO2 &<=>[ + e- ] RNO2^{-.} \\
+ RNO2^{-.} &<=>[ + e- ] RNO2^2-
+ }
+ \end{align*}
+\end{example}
+
+\section{Usage with \TikZ{} or \pkg*{pgfplots} and externalization}
+Since \chemformula{} uses\sinceversion{4.1} \TikZ{} to draw reaction arrows
+and bonds they would be externalized, too, if you use that facility with
+\TikZ{} or \needpackage{pgfplots}~\cite{pkg:pgfplots}. This may not be
+desirable since they are very small pictures maybe containing of a single
+line. This is why \chemformula's default behaviour is to disable
+externalization for it's bonds and arrows. This can be turned on and off
+through the following option:
+\begin{options}
+ \keybool{tikz-external-disable}\Default{true}
+ dis- or enable \TikZ' externalization mechanism for \chemformula's arrows
+ and bonds.
+\end{options}
+
+If you should be using a formula that contains bonds or arrows inside of a
+\code{tikzpicture} that is externalized you should locally enable it for
+\chemformula, too:
+
+\begin{sourcecode}
+ \begin{tikzpicture}
+ \setchemformula{tikz-external-disable=false}
+ \begin{axis}[xlabel={\ch{2 H+ + 2 e- -> H2}}]
+ \addplot ... ;
+ \end{axis}
+ \end{tikzpicture}
+\end{sourcecode}
+
+\section{Lewis Formulae}\label{sec:lewis-formulae}
+\chemformula{} offers\sinceversion{4.2} a command to typeset Lewis formulae.
+This does not mean Lewis structures! Those can be achieved using the
+\pkg{chemfig} package~\cite{pkg:chemfig}. \chemformula{} provides the
+possibility to draw electrons as dots and pairs of dots or a line around an
+atom.
+
+\begin{commands}
+ \command{chlewis}[\oarg{options}\marg{electron spec}\marg{atom}]
+ Draws electrons around the \meta{atom} according to \meta{electron spec}.
+\end{commands}
+
+Electrons are specified by the angle to the horizontal in the couter-clockwise
+direction. The default appearance is a pair of electrons drawn as a pair of
+dots. Other specifications can be chosen. The specification follows the
+pattern \meta{angle}\meta{separator}. \meta{angle} is a positiv or negativ
+integer denoting the angle counter clockwise to the horizontal where the
+electrons should be drawn. \meta{separator} is either a dot (\code{.}, single
+electron), a colon (\code{:}, electron pair), a vertical line (\code{|},
+electron pair), an o (\code{o}, empty pair), or a comma (\code{,} default
+spec).
+
+\begin{commands}
+ \command{chlewis}[\Marg{\meta{angle1}\meta{type1}\meta{angle2}\meta{type2}}%
+ \marg{atom}]
+ For example: \cs{chlewis}\Marg{0,180}\Marg{O} gives \chlewis{0,180}{O} and
+ \cs{chlewis}\Marg{0.90.180.270.}\Marg{C} gives
+ \chlewis{0.90.180.270.}{C}.
+\end{commands}
+
+The appearance can be influenced by a number of options:
+\begin{options}
+ \keychoice{lewis-default}{.,:,|,o,single,pair,pair (dotted),pair
+ (line),empty}\Default{pair}
+ Sets the default type that is used when no type is given in \meta{electron
+ spec}.
+ \keyval{lewis-distance}{dim}\Default{1ex}
+ The distance of two electrons in a pair.
+ \keyval{lewis-line-length}{dim}\Default{1.5ex}
+ The length of the line representing an electron pair.
+ \keyval{lewis-line-width}{dim}\Default{1pt}
+ The thickness of a line representing an electron pair.
+ \keyval{lewis-offset}{dim}\Default{.5ex}
+ The distance of the symbols from the atom.
+\end{options}
+The dots are drawn according to the \option{radical-radius} option mentioned
+in section~\ref{ssec:compounds:customization}.
+
+The basic usage should be more or less self-explaining:
+\begin{example}[side-by-side]
+ \chlewis{0:90|180.270}{O}
+ \quad
+ \chlewis{45,135}{O}
+ \quad
+ \chlewis{0o}{Na}
+\end{example}
+
+The next example shows the effect of some of the options:
+\begin{example}
+ \chlewis[lewis-default=.]{23,68,113,158,203,248,293,338}{X}
+ \quad
+ \chlewis{0,90,180,270}{X}
+ \quad
+ \chlewis[lewis-distance=1.25ex]{0,90,180,270}{X}
+ \quad
+ \chlewis[lewis-distance=.75ex,radical-radius=.5pt]{0,90,180,270}{X}
+ \quad
+ \chlewis[
+ radical-radius=.5pt,
+ lewis-default=.
+ ]{23,68,113,158,203,248,293,338}{X}
+\end{example}
+
+\begin{example}
+ \ch{
+ !($1s^22s^1$)( "\chlewis{180.}{Li}" ) +
+ !($1s^22s^22p^5$)( "\chlewis{0.90,180,270}{F}" )
+ ->
+ !($1s^2$)( Li+ ) + !($1s^22s^22p^6$)( "\chlewis{0,90,180,270}{F}" {}- )
+ }
+\end{example}
+
+\section{Kröger-Vink Notation}\label{sec:kroger-vink-notation}
+
+\chemformula{} also supports the Kröger-Vink notation\sinceversion{4.5}.
+\begin{options}
+ \keybool{kroeger-vink}\Default{false}
+ Enable the Kröger-Vink notation. As most options this can be enabled
+ globally via the setup command or locally as option to \cs{ch}.
+\end{options}
+
+With this option enabled several changes come into effect: \code{'} prodoces a
+prime, a \code{x} in a superscript produces $\times$, and both a \code{.} and
+a \code{*} produce a little filled circle. In the Kröger-Vink notation a prime
+denotes a negative relative charge, the circle a positive relative charge, and
+the cross denotes a neutral relative charge.
+
+\begin{example}[side-by-side,add-sourcecode-options={literate=}]
+ \setchemformula{kroeger-vink=true}
+ \ch{Al_{Al}^'}
+ \ch{Al_{Al}'}\par
+ \ch{Ni_{Cu}^{x}}\par
+ \ch{V_{Cl}^.}
+ \ch{V_{Cl}^*}\par
+ \ch{Ca_i^{..}}\par
+ \ch{e^'}\par
+ \ch{Cl_i^'}
+ \ch{Cl_i'}\par
+ \ch{O_i^{''}}
+ \ch{O_i''}
+\end{example}
+
+There are a number of options for customizations:
+\begin{options}
+ \keyval{kv-positive-style}{\TikZ}\Default
+ \TikZ\ code for positive charge dot.
+ \keyval{kv-positive-radius}{dim}\Default{.3ex}
+ Radius of positive charge dot
+ \keyval{kv-positive-hshift}{dim}\Default{.15em}
+ Horizontal shift of positive charge dot
+ \keyval{kv-positive-vshift}{dim}\Default{.5ex}
+ Vertical shift positive charge dot
+ \keyval{kv-positive-offset}{dim}\Default{.4em}
+ The offset of two consecutive positive charge dots
+ \keyval{kv-neutral-symbol}{\TeX\ code}\Default{\$\cs*{times}\$}
+ Symbol for neutral particles.
+\end{options}
+
+\end{document}
+
+\section{Further Examples}
+This section presents some examples of a possible usage.
+
+\begin{example}
+ \begin{reaction}[Synthese von Alkanen]
+ !(Synthesegas)( $n$ CO + $(2n+1)$ H2 )
+ ->[\SI{200}{\celsius}][\[CoNi\]]
+ C_{$n$}H_{$2n+2$} + $n$ H2O
+ \end{reaction}
+\end{example}
+
+\begin{example}
+ \begin{reactions*}
+ "a)" && CH4 + Cl2 &-> CH3Cl + HCl && "{\small Chlormethan/Methylchlorid}" \\
+ "b)" && CH3Cl + Cl2 &-> CH2Cl2 + HCl && "{\small Dichlormethan/Methylenchlorid}" \\
+ "c)" && CH2Cl2 + Cl2 &-> CHCl3 + HCl && "{\small Trichlormethan/Chloroform}" \\
+ "d)" && CHCl3 + Cl2 &-> CCl4 + HCl && "{\small Tetrachlormethan/Tetrachlorkohlenstoff}"
+ \end{reactions*}
+\end{example}
+
+\begin{example}
+ \chemsetup[ox]{parse=false}
+ \ch{
+ "\ox{\delm,C}" -{} "\ox{\delp,M}" \qquad
+ ( <-> "\ox{\delp,C}" -{} "\ox{\delm,Br}" )
+ } \\
+ \ch[adduct-space=0pt]{X. + .Y <=> X-Y + Bindungsenergie} \\
+ \ch[name-format=\normalsize]{
+ !(\State{H}{f}\qquad)() !(\textcolor{red}{??})( CH4\gas{} ) +
+ !(\num{0})( 2 O2\gas{} )
+ ->
+ !(\num{-94.3})( CO2\gas{} ) +
+ !(\num{-57.9})( H2O\lqd{} ) +
+ !(\num{-192.1})( "\State{H}" )
+ }
+\end{example}
+
+\begin{example}
+ \newcommand\cstack[1]{%
+ \clap{%
+ \begin{tabular}{c}
+ #1
+ \end{tabular}
+ }%
+ }
+ \begin{reactions*}
+ CH3MgBr + "\ox*{1,Cu}" X &
+ -> "\glqq" CH3 "\ox*{1,Cu}\grqq" + MgBrX "\qquad X~$=$~Br,I,CN" \\
+ 2 MeLi + CuI &
+ -> !(\cstack{Dimethylcuprat\\(Gilmann-Cuprat)})( Me2CuLi ) + Li
+ \end{reactions*}
+\end{example}
+
+\begin{example}
+ % needs `chemfig'
+ \begin{reactions*}
+ H3C-CH3 + Cl2 &
+ ->[$\Delta$][$h\nu$] H3CCH2Cl + HCl & &
+ "\Enthalpy{-27.1}" \\
+ H3C-CH3 + "\Lewis{0.,Cl}" &
+ -> H3CCH2 "\Lewis{0.,\vphantom{H}}" + HCl & &
+ "\Enthalpy{-5.0}" \\
+ H3C-CH2 "\Lewis{0.,\vphantom{H}}" + Cl2 &
+ -> H3CCH2Cl + "\Lewis{0.,Cl}" & &
+ "\Enthalpy{-23.0}"
+ \end{reactions*}
+\end{example}
+
+The following example shows how the cancelling of compounds could be
+done\footnote{Inspired by a question on TeX.SE:
+ \url{http://tex.stackexchange.com/q/30118/5049}}.
+\begin{example}
+ % needs `cancel'
+ \begin{align*}
+ \ch{\cancel{HCOOH\aq} + H2O\lqd{} &<=> H3O^+\aq{} + \cancel{HCOO^-\aq}} \\
+ \ch{\cancel{HCOO^-\aq} + H2O\lqd{} &<=> \cancel{HCOOH\aq} + OH^-\aq}\\[-1ex]
+ \cline{1-2}
+ \ch{H2O\lqd{} + H2O\lqd{} &<=> H3O^+\aq{} + OH^-\aq}
+ \end{align*}
+\end{example}
+
+\end{document}
diff --git a/Master/texmf-dist/tex/latex/chemformula/chemformula.sty b/Master/texmf-dist/tex/latex/chemformula/chemformula.sty
new file mode 100644
index 00000000000..d01d1e79121
--- /dev/null
+++ b/Master/texmf-dist/tex/latex/chemformula/chemformula.sty
@@ -0,0 +1,3116 @@
+% --------------------------------------------------------------------------
+% the CHEMFORMULA package
+%
+% typeset chemical compounds and reactions
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% --------------------------------------------------------------------------
+% https://github.com/cgnieder/chemformula/
+% contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2011-2014 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+% http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+% --------------------------------------------------------------------------
+\RequirePackage{ expl3 , xparse , l3keys2e , tikz , amsmath , xfrac , nicefrac , scrlfile }
+\usetikzlibrary{arrows.meta}
+\def\chemformula@version{4.7}
+\def\chemformula@date{2014/08/08}
+
+\ProvidesExplPackage
+ {chemformula}
+ {\chemformula@date}
+ {\chemformula@version}
+ {typeset chemical compounds and reactions}
+
+% --------------------------------------------------------------------------
+% check expl3 version:
+\@ifpackagelater { expl3 } { 2012/11/21 }
+ { }
+ {
+ \PackageError { chemformula } { Support~package~expl3~too~old }
+ {
+ You~need~to~update~your~installation~of~the~bundles~'l3kernel'~and~
+ 'l3packages'.\MessageBreak
+ Loading~chemformula~will~abort!
+ }
+ \tex_endinput:D
+ }
+
+% --------------------------------------------------------------------------
+% warning and error messages:
+\msg_new:nnnn { chemformula } { missing-argument }
+ { Wrong~name~input~ \msg_line_context: . }
+ {
+ Maybe~you've~forgotten~to~add~the~second~argument~to~name~syntax?~
+ "!(<name>)(<chemformula>)".\\
+ Or~you~have~forgotten~to~add~a~group~between~an~exclamation~mark~and~
+ the~following~parenthesis?~"!~{}()"\\
+ Either~way~-~I~don't~know~what~to~do~ \msg_line_context: .
+ }
+
+\msg_new:nnnn { chemformula } { new-arrow }
+ { The~arrow~type~ \tl_to_str:n { #1 } \c_space_tl is~already~defined. }
+ {
+ You've~tried~to~define~the~arrow~type~\tl_to_str:n { #1 } \c_space_tl with
+ ~\token_to_str:N \NewChemArrow \c_space_tl but~it~already~exists.
+ ~Choose~another~name.
+ }
+
+\msg_new:nnnn { chemformula } { renew-arrow }
+ { The~arrow~type~ \tl_to_str:n { #1 } \c_space_tl is~not~defined. }
+ {
+ You've~tried~to~renew~the~arrow~type~\tl_to_str:n { #1 } ~but~it~doesn't~
+ exist.
+ }
+
+\msg_new:nnnn { chemformula } { new-bond }
+ { The~bond~type~ \tl_to_str:n { #1 } \c_space_tl is~already~defined. }
+ {
+ You've~tried~to~define~the~bond~type~\tl_to_str:n { #1 } \c_space_tl with
+ ~\token_to_str:N \NewChemBond \c_space_tl but~it~already~exists.
+ ~Choose~another~name.
+ }
+
+\msg_new:nnnn { chemformula } { renew-bond }
+ { The~bond~type~ \tl_to_str:n { #1 } \c_space_tl is~not~defined. }
+ {
+ You've~tried~to~renew~the~bond~type~\tl_to_str:n { #1 } ~but~it~doesn't~
+ exist.
+ }
+
+\msg_new:nnnn { chemformula } { stand-alone }
+ {
+ You're~using~`chemformula'~as~a~stand-alone~package~or~have~loaded~it~
+ before~you've~loaded~`chemmacros',~too.~Some~features~might~not~be~
+ provided!~Espacially~you~cannot~use~\token_to_str:N \chemsetup \c_space_tl
+ to~setup~your~formulae.
+ }
+ {
+ You're~using~`chemformula'~as~a~stand-alone~package~or~have~loaded~it~
+ before~you've~loaded~`chemmacros',~too.~Some~features~might~not~be~
+ provided!~Espacially~you~cannot~use~\token_to_str:N \chemsetup \c_space_tl
+ to~setup~your~formulae.
+ }
+
+\msg_new:nnnn { chemformula } { command-deprecated }
+ {
+ The~command~\token_to_str:N #1 \c_space_tl is~deprecated.~Use~
+ \token_to_str:N #2 \c_space_tl instead.
+ }
+ {
+ The~command~\token_to_str:N #1 \c_space_tl is~deprecated.~Use~
+ \token_to_str:N #2 \c_space_tl instead.
+ }
+
+\cs_new_protected:Npn \chemformula_define_deprecated:NNn #1#2#3
+ {
+ \cs_new_protected:Npn #1
+ {
+ \msg_warning:nnnn { chemformula } { command-deprecated }
+ { #1 } { #2 }
+ #3
+ }
+ }
+
+\NewDocumentCommand \DeprecatedFormulaCommand { mmm }
+ { \chemformula_define_deprecated:NNn #1 #2 { #3 } }
+
+% --------------------------------------------------------------------------
+% variants of kernel functions:
+\cs_generate_variant:Nn \keys_set:nn { nV }
+\cs_generate_variant:Nn \tl_if_blank:nF { V }
+\cs_generate_variant:Nn \tl_if_in:nnT { x , nV }
+\cs_generate_variant:Nn \prop_get:Nn { NV }
+\cs_generate_variant:Nn \tl_set_rescan:Nnn { NnV }
+\cs_generate_variant:Nn \dim_set:Nn { NV }
+
+% --------------------------------------------------------------------------
+% package options:
+\bool_new:N \l__chemformula_strict_bool
+\keys_define:nn { chemmacros / chemformula }
+ {
+ strict .bool_set:N = \l__chemformula_strict_bool ,
+ strict .default:n = true
+ }
+
+\ProcessKeysOptions{ chemmacros / chemformula }
+
+\AtBeginDocument
+ {
+ \@ifpackageloaded{ chemmacros }
+ {
+ \bool_if:NT \l_chemmacros_strict_bool
+ { \bool_set_true:N \l__chemformula_strict_bool }
+ }
+ {}
+ }
+
+% --------------------------------------------------------------------------
+% VARIABLES
+% temporary variables:
+\tl_new:N \l__chemformula_tmpa_tl
+\tl_new:N \l__chemformula_tmpb_tl
+\tl_new:N \l__chemformula_tmpc_tl
+
+\dim_new:N \l__chemformula_tmpa_dim
+\dim_new:N \l__chemformula_tmpb_dim
+
+\int_new:N \l__chemformula_tmpa_int
+\int_new:N \l__chemformula_tmpb_int
+
+\box_new:N \l__chemformula_tmpa_box
+\box_new:N \l__chemformula_tmpb_box
+
+\seq_new:N \l__chemformula_tmpa_seq
+
+% booleans:
+% this one is officially used to detect wether we're in \ch or not:
+\bool_new:N \l_chemformula_inside_ch_bool
+% those are private:
+\bool_new:N \l__chemformula_formal_charges_bool
+\bool_new:N \l__chemformula_formal_chem_bool
+\bool_set_true:N \l__chemformula_formal_chem_bool
+\bool_new:N \l__chemformula_options_bool
+\bool_new:N \l__chemformula_is_option_bool
+\bool_new:N \l__chemformula_stoich_bool
+\bool_new:N \l__chemformula_no_stoich_bool
+\bool_new:N \l__chemformula_is_plus_bool
+\bool_new:N \l__chemformula_is_up_bool
+\bool_new:N \l__chemformula_is_down_bool
+\bool_new:N \l__chemformula_is_arrow_bool
+\bool_new:N \l__chemformula_is_name_bool
+\bool_new:N \l__chemformula_stoich_is_iupac_bool
+\bool_new:N \l__chemformula_stoich_parse_iupac_bool
+\bool_new:N \l__chemformula_first_last_text_bool
+\bool_new:N \l__chemformula_first_last_double_bool
+\bool_new:N \l__chemformula_first_last_single_bool
+\bool_new:N \l__chemformula_first_last_math_bool
+\bool_new:N \l__chemformula_first_last_dollar_bool
+\bool_new:N \l__chemformula_first_last_mathbraces_bool
+\bool_new:N \l__chemformula_number_style_math_bool
+\bool_new:N \l__chemformula_charge_style_math_bool
+\bool_new:N \l__chemformula_sub_bool
+\bool_new:N \l__chemformula_sup_bool
+\bool_new:N \l__chemformula_is_isotope_bool
+\bool_new:N \l__chemformula_xfrac_bool
+\bool_new:N \l__chemformula_nicefrac_bool
+\bool_new:N \l__chemformula_mathfrac_bool
+\bool_set_true:N \l__chemformula_mathfrac_bool
+\bool_new:N \l__chemformula_fss_bool
+\bool_new:N \l__chemformula_fontspec_bool
+\bool_new:N \l__chemformula_fss_family_bool
+\bool_new:N \l__chemformula_fss_series_bool
+\bool_new:N \l__chemformula_fss_shape_bool
+\bool_new:N \l__chemformula_name_width_bool
+\bool_new:N \l__chemformula_charge_full_shift_bool
+\bool_new:N \l__chemformula_tikzexternaldisable_bool
+\bool_set_true:N \l__chemformula_tikzexternaldisable_bool
+\bool_new:N \l__chemformula_kroegervink_bool
+
+% dimensions:
+\dim_new:N \l__chemformula_arrow_length_dim
+\dim_new:N \l__chemformula_arrow_label_height_dim
+\dim_new:N \l__chemformula_arrow_label_offset_dim
+\dim_set:Nn \l__chemformula_arrow_label_offset_dim { 2pt }
+\dim_new:N \l__chemformula_arrow_minimum_length_dim
+\dim_new:N \l__chemformula_arrow_shortage_dim
+\dim_new:N \l__chemformula_arrow_offset_dim
+\dim_new:N \l__chemformula_arrow_yshift_dim
+\dim_set:Nn \l__chemformula_arrow_yshift_dim { 0pt }
+\dim_new:N \l__chemformula_radical_radius_dim
+\dim_set:Nn \l__chemformula_radical_radius_dim { .2ex }
+\dim_new:N \l__chemformula_radical_hshift_dim
+\dim_set:Nn \l__chemformula_radical_hshift_dim { .15em }
+\dim_new:N \l__chemformula_radical_vshift_dim
+\dim_set:Nn \l__chemformula_radical_vshift_dim { .5ex }
+\dim_new:N \l__chemformula_radical_space_dim
+\dim_set:Nn \l__chemformula_radical_space_dim { .3em }
+\dim_new:N \l__chemformula_arrow_head_dim
+\dim_new:N \l__chemformula_name_dim
+\dim_new:N \l__chemformula_adduct_space_dim
+\dim_set:Nn \l__chemformula_adduct_space_dim { .1333em }
+\dim_new:N \l__chemformula_charge_shift_dim
+\dim_set:Nn \l__chemformula_charge_shift_dim { .5ex }
+\dim_new:N \l__chemformula_subscript_shift_dim
+\dim_new:N \l__chemformula_superscript_shift_dim
+\dim_new:N \l__chemformula_subscript_dim
+\dim_zero:N \l__chemformula_subscript_dim
+\dim_new:N \l__chemformula_superscript_dim
+\dim_zero:N \l__chemformula_superscript_dim
+\dim_new:N \l__chemformula_bond_dim
+\dim_set:Nn \l__chemformula_bond_dim { .5833em }
+\dim_new:N \l__chemformula_bond_space_dim
+\dim_set:Nn \l__chemformula_bond_space_dim { .07em }
+\dim_new:N \l__chemformula_elspec_pair_distance_dim
+\dim_set:Nn \l__chemformula_elspec_pair_distance_dim { 1ex }
+\dim_new:N \l__chemformula_elspec_pair_line_length_dim
+\dim_set:Nn \l__chemformula_elspec_pair_line_length_dim { 1.5ex }
+\dim_new:N \l__chemformula_elspec_pair_width_dim
+\dim_set:Nn \l__chemformula_elspec_pair_width_dim { 1pt }
+\dim_new:N \l__chemformula_kroegervink_positive_radius_dim
+\dim_set:Nn \l__chemformula_kroegervink_positive_radius_dim { .3ex }
+\dim_new:N \l__chemformula_kroegervink_positive_hshift_dim
+\dim_set:Nn \l__chemformula_kroegervink_positive_hshift_dim { .15em }
+\dim_new:N \l__chemformula_kroegervink_positive_vshift_dim
+\dim_set:Nn \l__chemformula_kroegervink_positive_vshift_dim { .5ex }
+\dim_new:N \l__chemformula_kroegervink_positive_space_dim
+\dim_set:Nn \l__chemformula_kroegervink_positive_space_dim { .4em }
+
+% skips:
+\skip_new:N \l__chemformula_stoich_space_skip
+\skip_set:Nn \l__chemformula_stoich_space_skip { .1667em plus .0333em minus .0117em }
+\skip_new:N \l__chemformula_math_space_skip
+\skip_set:Nn \l__chemformula_math_space_skip { .1667em plus .0333em minus .0117em }
+\skip_new:N \l__chemformula_plus_space_skip
+\skip_set:Nn \l__chemformula_plus_space_skip { .3em plus .1em minus .1em }
+
+
+% integers:
+\int_new:N \l__chemformula_count_tokens_int
+\int_new:N \g__chemformula_lewis_int
+
+% token lists:
+\tl_new:N \l__chemformula_compound_sep_tl
+\tl_set:Nn \l__chemformula_compound_sep_tl { .5em }
+\tl_new:N \l__chemformula_arrow_ratio_tl
+\tl_set:Nn \l__chemformula_arrow_ratio_tl { .6 }
+\tl_new:N \l__chemformula_radical_style_tl
+\tl_new:N \l__chemformula_arrow_head_tl
+\tl_set:Nn \l__chemformula_arrow_head_tl { cf }
+\tl_new:N \l__chemformula_upper_label_tl
+\tl_new:N \l__chemformula_lower_label_tl
+\tl_new:N \l__chemformula_arrow_style_tl
+\tl_new:N \l__chemformula_arrow_label_style_tl
+\tl_set:Nn \l__chemformula_arrow_label_style_tl { \footnotesize }
+\tl_new:N \l__chemformula_arrow_tmp_tl
+\tl_new:N \l__chemformula_arrow_type_tl
+\tl_new:N \l__chemformula_arrow_penalty_tl
+\tl_set:Nn \l__chemformula_arrow_penalty_tl { 0 }
+\tl_new:N \l__chemformula_arrow_offset_tl
+\tl_set:Nn \l__chemformula_arrow_offset_tl { .75em }
+\tl_new:N \l__chemformula_plus_penalty_tl
+\tl_set:Nn \l__chemformula_plus_penalty_tl { 700 }
+\tl_new:N \l__chemformula_bond_penalty_tl
+\tl_set:Nn \l__chemformula_bond_penalty_tl { 10000 }
+\tl_new:N \l__chemformula_name_tmp_tl
+\tl_new:N \l__chemformula_chemformula_tmpa_tl
+\tl_new:N \g__chemformula_options_tl
+\tl_new:N \g__chemformula_output_tl
+\tl_new:N \l__chemformula_input_tl
+\tl_new:N \l__chemformula_stoich_tl
+\tl_new:N \l__chemformula_decimal_output_tl
+\tl_set:Nn \l__chemformula_decimal_output_tl { . }
+\tl_new:N \l__chemformula_font_family_tl
+\tl_set_eq:NN \l__chemformula_font_family_tl \f@family
+\tl_new:N \l__chemformula_font_series_tl
+\tl_set_eq:NN \l__chemformula_font_series_tl \f@series
+\tl_new:N \l__chemformula_font_shape_tl
+\tl_set_eq:NN \l__chemformula_font_shape_tl \f@shape
+\tl_new:N \l__chemformula_format_tl
+\tl_new:N \l__chemformula_fontspec_options_tl
+\tl_new:N \l__chemformula_fontspec_argument_tl
+\tl_new:N \l__chemformula_name_format_tl
+\tl_set:Nn \l__chemformula_name_format_tl { \scriptsize\centering }
+\tl_new:N \l_chemormula_sup_super_factor_tl
+\tl_new:N \l__chemformula_subscript_shift_additional_tl
+\tl_set:Nn \l__chemformula_subscript_shift_additional_tl { 0pt }
+\tl_new:N \l__chemformula_superscript_shift_additional_tl
+\tl_set:Nn \l__chemformula_superscript_shift_additional_tl { 0pt }
+\tl_new:N \l__chemformula_subscript_tl
+\tl_new:N \l__chemformula_superscript_tl
+\tl_new:N \g__chemformula_input_up_tl
+\tl_new:N \l__chemformula_elspec_angle_tl
+\tl_new:N \l__chemformula_elspec_radius_tl
+\tl_set:Nn \l__chemformula_elspec_radius_tl { .5ex }
+\tl_new:N \l__chemformula_elspec_default_type_tl
+\tl_set:Nn \l__chemformula_elspec_default_type_tl { pair }
+\tl_const:Nx \c_chemformula_colon_tl { \token_to_str:N : }
+\tl_new:N \l__chemformula_kroegervink_positive_style_tl
+\tl_new:N \l__chemformula_kroegervink_neutral_tl
+\tl_set:Nn \l__chemformula_kroegervink_neutral_tl { $\times$ }
+
+% property lists:
+\prop_new:N \l__chemformula_arrows_code_prop
+\prop_new:N \l__chemformula_cmpd_prop
+\prop_new:N \l__chemformula_bonds_prop
+\prop_new:N \l__chemformula_stoich_prop
+\prop_new:N \l__chemformula_charge_prop
+\prop_new:N \l__chemformula_numbers_prop
+\prop_new:N \l__chemformula_no_stoich_prop
+\prop_new:N \l__chemformula_lewis_elspec_types_prop
+\prop_new:N \l__chemformula_kroegervink_prop
+
+% sequences:
+\seq_new:N \l__chemformula_arrows_type_seq
+\seq_new:N \l__chemformula_input_seq
+
+% boxes:
+\box_new:N \l__chemformula_arrow_arg_i_box
+\box_new:N \l__chemformula_arrow_arg_ii_box
+\box_new:N \l__chemformula_superscript_box
+\box_new:N \l__chemformula_subscript_box
+
+% --------------------------------------------------------------------------
+% general and helper functions:
+\cs_new:Npn \chemformula_tikz:nn #1#2
+ { \tikz [ #1 ] { #2 } }
+\cs_generate_variant:Nn \chemformula_tikz:nn { xn,nf }
+
+\cs_new:Npn \chemformula_draw:nn #1#2
+ { \draw [ #1 ] #2 ; }
+\cs_generate_variant:Nn \chemformula_draw:nn { xn,nx,xx,xf,Vn }
+
+\cs_new:Npn \chemformula_node:nn #1#2
+ { \node [ #1 ] { #2 } ; }
+\cs_generate_variant:Nn \chemformula_node:nn { x }
+
+\cs_new:Npn \chemformula_node:nnn #1#2#3
+ { \node [ #1 ] ( #2 ) { #3 } ; }
+\cs_generate_variant:Nn \chemformula_node:nnn { nx }
+
+\cs_new:Npn \chemformula_allow_break:
+ { \tex_penalty:D \c_zero }
+
+\cs_new_protected:Npn \chemformula_leave_vmode:
+ { \hbox_unpack:N \c_empty_box }
+
+\cs_new:Npn \chemformula_nobreak:
+ { \tex_penalty:D \c_ten_thousand }
+
+\cs_new:Npn \chemformula_skip_nobreak:N #1
+ {
+ \chemformula_nobreak:
+ \skip_horizontal:N #1
+ \chemformula_nobreak:
+ }
+
+\cs_new_protected:Npn \chemformula_skip_nobreak_penalty:Nn #1#2
+ {
+ \chemformula_nobreak:
+ \skip_horizontal:N #1
+ \tex_penalty:D #2 \scan_stop:
+ }
+% \binoppenalty=\maxdimen
+% \relpenalty=\maxdimen
+
+\cs_new_protected:Npn \chemformula_dim_to_width:Nn #1#2
+ {
+ \hbox_set:Nn \l__chemformula_tmpa_box { #2 }
+ \dim_set:Nn #1 { \box_wd:N \l__chemformula_tmpa_box }
+ \box_clear:N \l__chemformula_tmpa_box
+ }
+
+% an l3 conditional that can test 2e's conditionals that go like
+% \iffoo ... \else ... \fi
+% see http://tex.stackexchange.com/a/119806/5049
+\prg_new_conditional:Npnn \chemformula_latex_if:n #1 {p,T,F,TF}
+ { \use:c { if #1 } \prg_return_true: \else: \prg_return_false: \fi: }
+
+% --------------------------------------------------------------------------
+% prevent externalisation of tikz parts of the formulae:
+\AtBeginDocument { \providecommand \tikzexternaldisable {} }
+
+\keys_define:nn { chemmacros / chemformula }
+ {
+ tikz-external-disable .bool_set:N =
+ \l__chemformula_tikzexternaldisable_bool
+ }
+
+\cs_new_protected:Npn \chemformula_tikzexternaldisable:
+ {
+ \bool_if:NT \l__chemformula_tikzexternaldisable_bool
+ { \tikzexternaldisable }
+ }
+
+% --------------------------------------------------------------------------
+% circled charge signs:
+\cs_new_protected:Npn \chemformula_fplus:
+ { \ensuremath { \__chemformula_fplus: } }
+
+\cs_new:Npn \__chemformula_fplus:
+ { \mathpalette \__chemformula_fplus_aux: \bigcirc }
+
+\cs_new:Npn \__chemformula_fplus_aux: #1#2
+ {
+ \ooalign
+ {
+ \tex_hfil:D
+ \c_math_toggle_token
+ #1
+ \chemformula_plain_plus:
+ \c_math_toggle_token
+ \tex_hfil:D
+ \tex_cr:D
+ \tex_hfil:D
+ \c_math_toggle_token #1#2 \c_math_toggle_token
+ \tex_hfil:D
+ \tex_cr:D
+ }
+ }
+
+\cs_new_protected:Npn \chemformula_fminus:
+ { \ensuremath { \__chemformula_fminus: } }
+
+\cs_new:Npn \__chemformula_fminus:
+ { \mathpalette \__chemformula_fminus_aux_aux: \bigcirc }
+
+\cs_new:Npn \__chemformula_fminus_aux_aux: #1#2
+ {
+ \ooalign
+ {
+ \tex_hfil:D
+ \c_math_toggle_token
+ #1
+ \chemformula_plain_minus:
+ \c_math_toggle_token
+ \tex_hfil:D
+ \tex_cr:D
+ \tex_hfil:D
+ \c_math_toggle_token #1#2 \c_math_toggle_token
+ \tex_hfil:D
+ \tex_cr:D
+ }
+ }
+
+\AtBeginDocument{
+ \@ifpackageloaded { chemmacros }
+ {
+ \bool_if:nT
+ { \l__chemmacros_circled_bool && !\l__chemmacros_circled_formal_bool }
+ { \bool_set_true:N \l__chemformula_formal_charges_bool }
+ \bool_if:NF \l__chemmacros_circled_chem_bool
+ { \bool_set_false:N \l__chemformula_formal_chem_bool }
+ \keys_define:nn { chemmacros / option }
+ {
+ circletype .choice: ,
+ circletype / math .code:n =
+ {
+ \bool_set_false:N \l__chemmacros_circled_chem_bool
+ \bool_set_false:N \l__chemformula_formal_chem_bool
+ } ,
+ circletype / chem .code:n =
+ {
+ \bool_set_true:N \l__chemmacros_circled_chem_bool
+ \bool_set_true:N \l__chemformula_formal_chem_bool
+ } ,
+ circletype .default:n = chem ,
+ circled .choice: ,
+ circled / none .code:n =
+ {
+ \bool_set_false:N \l__chemmacros_circled_bool
+ \bool_set_false:N \l__chemmacros_circled_formal_bool
+ \bool_set_false:N \l__chemformula_formal_charges_bool
+ } ,
+ circled / formal .code:n =
+ {
+ \bool_set_true:N \l__chemmacros_circled_bool
+ \bool_set_true:N \l__chemmacros_circled_formal_bool
+ \bool_set_false:N \l__chemformula_formal_charges_bool
+ } ,
+ circled / all .code:n =
+ {
+ \bool_set_true:N \l__chemmacros_circled_bool
+ \bool_set_false:N \l__chemmacros_circled_formal_bool
+ \bool_set_true:N \l__chemformula_formal_charges_bool
+ } ,
+ circled .default:n = all
+ }
+ }
+ { }
+}
+
+\cs_new_protected:Npn \chemformula_plain_plus:
+ {
+ \bool_if:NTF \l__chemformula_charge_style_math_bool
+ { \ensuremath { + } }
+ { \mode_if_math:TF { \text { + } } { + } }
+ }
+
+\cs_new_protected:Npn \chemformula_plus:
+ {
+ \bool_if:NTF \l__chemformula_formal_charges_bool
+ {
+ \bool_if:NTF \l__chemformula_formal_chem_bool
+ { \chemformula_fplus: }
+ {
+ \mode_if_math:TF
+ { \oplus }
+ { \c_math_toggle_token \oplus \c_math_toggle_token }
+ }
+ }
+ { \chemformula_plain_plus: }
+ }
+
+\cs_new_protected:Npn \chemformula_plain_minus:
+ {
+ \bool_if:NTF \l__chemformula_charge_style_math_bool
+ { \ensuremath { - } }
+ { \mode_if_math:TF { \text { \textendash } } { \textendash } }
+ }
+
+\cs_new_protected:Npn \chemformula_minus:
+ {
+ \bool_if:NTF \l__chemformula_formal_charges_bool
+ {
+ \bool_if:NTF \l__chemformula_formal_chem_bool
+ { \chemformula_fminus: }
+ {
+ \mode_if_math:TF
+ { \ominus }
+ { \c_math_toggle_token \ominus \c_math_toggle_token }
+ }
+ }
+ { \chemformula_plain_minus: }
+ }
+
+% --------------------------------------------------------------------------
+% Some basic internal commands:
+
+\cs_new_protected:Npn \chemformula_radical_or_decimal:
+ {
+ \peek_meaning:NTF \c_group_begin_token
+ { \chemformula_decimal: }
+ { \chemformula_radical: }
+ }
+
+\cs_new_protected:Npn \chemformula_radical:
+ {
+ \hbox_overlap_right:n
+ {
+ \chemformula_tikz:xn
+ {
+ \l__chemformula_radical_style_tl ,
+ baseline ,
+ minimum~ height = 0pt ,
+ minimum~ width = 0pt ,
+ inner~ sep = 0pt ,
+ outer~ sep = 0pt ,
+ overlay
+ }
+ {
+ \fill (0,0)
+ ++(
+ \l__chemformula_radical_hshift_dim ,
+ \l__chemformula_radical_vshift_dim
+ )
+ circle (\l__chemformula_radical_radius_dim) ;
+ }
+ }
+ \skip_horizontal:N \l__chemformula_radical_space_dim
+ }
+
+\keys_define:nn { chemmacros / chemformula }
+ {
+ % TikZ style:
+ radical-style .tl_set:N = \l__chemformula_radical_style_tl ,
+ radical-radius .dim_set:N = \l__chemformula_radical_radius_dim ,
+ % shift before:
+ radical-hshift .dim_set:N = \l__chemformula_radical_hshift_dim ,
+ radical-vshift .dim_set:N = \l__chemformula_radical_vshift_dim ,
+ % space after:
+ radical-space .dim_set:N = \l__chemformula_radical_space_dim
+ }
+
+\cs_new:Npn \chemformula_adduct:
+ {
+ \skip_horizontal:N \l__chemformula_adduct_space_dim
+ \textperiodcentered
+ \skip_horizontal:N \l__chemformula_adduct_space_dim
+ }
+\cs_new_eq:NN \chemformula_star_adduct: \chemformula_adduct:
+
+% --------------------------------------------------------------------------
+% Kroeger-Vink notation
+\cs_new_protected:Npn \chemformula_kroegervink_negative:
+ { \ensuremath { \prime } }
+
+\cs_new_protected:Npn \chemformula_kroegervink_neutral:
+ { \ensuremath { \text {\l__chemformula_kroegervink_neutral_tl } } }
+
+\cs_new_protected:Npn \chemformula_kroegervink_positive:
+ {
+ \hbox_overlap_right:n
+ {
+ \chemformula_tikz:xn
+ {
+ \l__chemformula_kroegervink_positive_style_tl ,
+ baseline ,
+ minimum~ height = 0pt ,
+ minimum~ width = 0pt ,
+ inner~ sep = 0pt ,
+ outer~ sep = 0pt ,
+ overlay
+ }
+ {
+ \fill (0,0)
+ ++(
+ \l__chemformula_kroegervink_positive_hshift_dim ,
+ \l__chemformula_kroegervink_positive_vshift_dim
+ )
+ circle (\l__chemformula_kroegervink_positive_radius_dim) ;
+ }
+ }
+ \skip_horizontal:N \l__chemformula_kroegervink_positive_space_dim
+ }
+
+\cs_new:Npn \chemformula_prime:
+ {
+ \bool_if:NTF \l__chemformula_kroegervink_bool
+ { \chemformula_kroegervink_negative: }
+ { ' }
+ }
+
+\keys_define:nn { chemmacros / chemformula }
+ {
+ kroeger-vink .bool_set:N =
+ \l__chemformula_kroegervink_bool ,
+ % TikZ style:
+ kv-positive-style .tl_set:N =
+ \l__chemformula_kroegervink_positive_style_tl ,
+ kv-positive-radius .dim_set:N =
+ \l__chemformula_kroegervink_positive_radius_dim ,
+ % spacing:
+ kv-positive-hshift .dim_set:N =
+ \l__chemformula_kroegervink_positive_hshift_dim ,
+ kv-positive-vshift .dim_set:N =
+ \l__chemformula_kroegervink_positive_vshift_dim ,
+ kv-positive-offset .dim_set:N =
+ \l__chemformula_kroegervink_positive_space_dim ,
+ % symbol:
+ kv-neutral-symbol .tl_set:N =
+ \l__chemformula_kroegervink_neutral_tl
+ }
+
+% --------------------------------------------------------------------------
+% ARROW DEFINITION
+% arrow heads:
+
+% full tip for pairs
+\pgfarrowsdeclare { cf~internal } { cf~internal }
+ {
+ \dim_set:Nn \l__chemformula_arrow_head_dim
+ { 2.5pt + 2.5\pgflinewidth }
+ \pgfarrowsleftextend { -\l__chemformula_arrow_head_dim }
+ \pgfarrowsrightextend { .5\pgflinewidth }
+ }
+ {
+ \dim_set:Nn \l__chemformula_arrow_head_dim
+ { 2.5pt + 2.5\pgflinewidth }
+ \pgfsetdash {} { 0pt }
+ \pgfsetroundjoin
+ \pgfsetroundcap
+ \pgfpathmoveto { \pgfpoint { 0pt } { 0pt } }
+ \pgfpathlineto
+ {
+ \pgfpoint
+ { -\l__chemformula_arrow_head_dim }
+ { .3\l__chemformula_arrow_head_dim }
+ }
+ \pgfpathlineto
+ { \pgfpoint { -.5\l__chemformula_arrow_head_dim } { 0pt } }
+ \pgfpathlineto
+ {
+ \pgfpoint
+ { -\l__chemformula_arrow_head_dim }
+ { -.3\l__chemformula_arrow_head_dim }
+ }
+ \pgfpathlineto { \pgfpoint { 0pt } { 0pt } }
+ \pgfusepathqfillstroke
+ }
+
+% half tip on the left
+\pgfarrowsdeclare { left~cf~internal } { left~cf~internal }
+ {
+ \dim_set:Nn \l__chemformula_arrow_head_dim
+ { 2.5pt + 2.5\pgflinewidth }
+ \pgfarrowsleftextend { -\l__chemformula_arrow_head_dim }
+ \pgfarrowsrightextend { .5\pgflinewidth }
+ }
+ {
+ \dim_set:Nn \l__chemformula_arrow_head_dim
+ { 2.5pt + 2.5\pgflinewidth }
+ \pgfsetdash {} { 0pt }
+ \pgfsetroundjoin
+ \pgfsetroundcap
+ \pgfpathmoveto { \pgfpoint { 0pt } { 0pt } }
+ \pgfpathlineto
+ {
+ \pgfpoint
+ { -\l__chemformula_arrow_head_dim }
+ { .3\l__chemformula_arrow_head_dim }
+ }
+ \pgfpathlineto { \pgfpoint { -.5\l__chemformula_arrow_head_dim } { 0pt } }
+ \pgfpathlineto { \pgfpoint { 0pt } { 0pt } }
+ \pgfusepathqfillstroke
+ }
+
+% half tip in the right
+\pgfarrowsdeclare { right~cf~internal } { right~cf~internal }
+ {
+ \dim_set:Nn \l__chemformula_arrow_head_dim
+ { 2.5pt + 2.5\pgflinewidth }
+ \pgfarrowsleftextend { -\l__chemformula_arrow_head_dim }
+ \pgfarrowsrightextend { .5\pgflinewidth }
+ }
+ {
+ \dim_set:Nn \l__chemformula_arrow_head_dim
+ { 2.5pt + 2.5\pgflinewidth }
+ \pgfsetdash {} { 0pt }
+ \pgfsetroundjoin
+ \pgfsetroundcap
+ \pgfpathmoveto { \pgfpoint { 0pt } { 0pt } }
+ \pgfpathlineto
+ {
+ \pgfpoint
+ { -\l__chemformula_arrow_head_dim }
+ { -.3\l__chemformula_arrow_head_dim }
+ }
+ \pgfpathlineto { \pgfpoint { -.5\l__chemformula_arrow_head_dim } { 0pt } }
+ \pgfpathlineto { \pgfpoint { 0pt } { 0pt } }
+ \pgfusepathqfillstroke
+ }
+
+\pgfkeys{
+ cf~ /.tip = {cf~internal} ,
+ left~cf~ /.tip = {left~cf~internal} ,
+ right~cf~ /.tip = {right~cf~internal}
+}
+
+% --------------------------------------------------------------------------
+% determine length in dependency of labels
+\cs_new_protected:Npn \__chemformula_determine_arrow_length:NN #1#2
+ {
+ \dim_set:NV \l__chemformula_arrow_offset_dim \l__chemformula_arrow_offset_tl
+ \box_set_eq:NN \l__chemformula_tmpa_box #1
+ \dim_set:Nn \l__chemformula_tmpa_dim { \box_wd:N \l__chemformula_tmpa_box }
+ \box_set_eq:NN \l__chemformula_tmpa_box #2
+ \dim_set:Nn \l__chemformula_tmpb_dim { \box_wd:N \l__chemformula_tmpa_box }
+ \box_clear:N \l__chemformula_tmpa_box
+ \dim_compare:nTF { \l__chemformula_tmpa_dim >= \l__chemformula_tmpb_dim }
+ { \dim_set_eq:NN \l__chemformula_arrow_length_dim \l__chemformula_tmpa_dim }
+ { \dim_set_eq:NN \l__chemformula_arrow_length_dim \l__chemformula_tmpb_dim }
+ \dim_add:Nn \l__chemformula_arrow_length_dim
+ { 2\l__chemformula_arrow_offset_dim }
+ \dim_compare:nF
+ { \l__chemformula_arrow_length_dim > \l__chemformula_arrow_minimum_length_dim }
+ {
+ \dim_set_eq:NN
+ \l__chemformula_arrow_length_dim
+ \l__chemformula_arrow_minimum_length_dim
+ }
+ \dim_set:Nn \l__chemformula_arrow_shortage_dim
+ {
+ (
+ \l__chemformula_arrow_length_dim
+ -
+ \l__chemformula_arrow_length_dim *
+ \dim_ratio:nn { \l__chemformula_arrow_ratio_tl pt } { 1pt }
+ ) * 1/2
+ }
+ \box_set_eq:NN \l__chemformula_tmpa_box #1
+ \dim_set:Nn \l__chemformula_tmpa_dim
+ { \box_ht:N \l__chemformula_tmpa_box + \box_dp:N \l__chemformula_tmpa_box }
+ \box_set_eq:NN \l__chemformula_tmpa_box #2
+ \dim_set:Nn \l__chemformula_tmpb_dim
+ { \box_ht:N \l__chemformula_tmpa_box + \box_dp:N \l__chemformula_tmpa_box }
+ \box_clear:N \l__chemformula_tmpa_box
+ \dim_compare:nTF { \l__chemformula_tmpa_dim >= \l__chemformula_tmpb_dim }
+ { \dim_set_eq:NN \l__chemformula_arrow_label_height_dim \l__chemformula_tmpa_dim }
+ { \dim_set_eq:NN \l__chemformula_arrow_label_height_dim \l__chemformula_tmpb_dim }
+ }
+
+% --------------------------------------------------------------------------
+% define arrow types
+
+% read arrow labels:
+
+\cs_new:Npn \chemformula_arrow_labels:nn #1#2
+ {
+ \hbox_set:Nn \l__chemformula_arrow_arg_i_box
+ { \tl_use:N \l__chemformula_arrow_label_style_tl #1 }
+ \hbox_set:Nn \l__chemformula_arrow_arg_ii_box
+ { \tl_use:N \l__chemformula_arrow_label_style_tl #2 }
+ % now that we have both arguments do the actual drawing:
+ \prop_get:NVN \l__chemformula_arrows_code_prop
+ \l__chemformula_arrow_type_tl
+ \l__chemformula_tmpb_tl
+ \__chemformula_arrow_draw:V \l__chemformula_tmpb_tl
+ }
+
+% get arrows (for the use in \ch to replace the symbol)
+% #1: symbol
+\cs_new_protected:Npn \__chemformula_arrows_get:n #1
+ {
+ % first clear the arguments
+ \box_clear:N \l__chemformula_arrow_arg_i_box
+ \box_clear:N \l__chemformula_arrow_arg_ii_box
+ % then get the arrow type
+ \tl_set:Nn \l__chemformula_arrow_type_tl { #1 }
+ }
+
+% this will be \arrow inside \ch
+\DeclareDocumentCommand \charrow { mO{}O{} }
+ {
+ \group_begin:
+ \chemformula_tikzexternaldisable:
+ \__chemformula_arrows_get:n { #1 }
+ \chemformula_arrow_labels:nn { #2 } { #3 }
+ \group_end:
+ }
+
+% draw the arrows
+\cs_new:Npn \__chemformula_arrow_draw:n #1
+ {
+ \chemformula_nobreak:
+ % prepare arrow code for drawing:
+ \tl_set_rescan:Nnn \l__chemformula_tmpc_tl
+ { \char_set_catcode_letter:N \_ } { #1 }
+ % determine length of the arrow
+ \__chemformula_determine_arrow_length:NN
+ \l__chemformula_arrow_arg_i_box
+ \l__chemformula_arrow_arg_ii_box
+ \chemformula_tikz:nf
+ { inner~sep=0, baseline=(chemformula_arrow_start.base) }
+ {
+ % the coordinates
+ \chemformula_draw:xn
+ { \l__chemformula_arrow_style_tl }
+ {
+ coordinate (chemformula_arrow_start) (0pt,0pt)
+ ++ ( \l__chemformula_compound_sep_tl , .3432em)
+ ++ (0pt,\l__chemformula_arrow_yshift_dim)
+ coordinate (cf_arrow_start)
+ ++ ( .5 * \dim_use:N \l__chemformula_arrow_length_dim , 0pt)
+ coordinate (cf_arrow_mid)
+ ++ ( .5 * \dim_use:N \l__chemformula_arrow_length_dim , 0pt)
+ coordinate (cf_arrow_end)
+ ++ ( \l__chemformula_compound_sep_tl , 0pt )
+ (cf_arrow_start) ++ (\l__chemformula_arrow_shortage_dim , 0pt)
+ coordinate (cf_arrow_mid_start)
+ (cf_arrow_end) ++ (-\l__chemformula_arrow_shortage_dim , 0pt)
+ coordinate (cf_arrow_mid_end)
+ }
+ % the arrow labels:
+ \draw
+ node
+ [ above=\l__chemformula_arrow_label_offset_dim ] at (cf_arrow_mid)
+ { \box_use:N \l__chemformula_arrow_arg_i_box }
+ node
+ [ below=\l__chemformula_arrow_label_offset_dim ] at (cf_arrow_mid)
+ { \box_use:N \l__chemformula_arrow_arg_ii_box }
+ ;
+ \tl_use:N \l__chemformula_tmpc_tl
+ }
+ \chemformula_skip_nobreak_penalty:Nn
+ \c_zero_skip
+ { \l__chemformula_arrow_penalty_tl }
+ }
+\cs_generate_variant:Nn \__chemformula_arrow_draw:n { V }
+
+% commands to declare arrows (can also be used by users):
+% #1: symbol, #2: code
+\NewDocumentCommand \NewChemArrow { mm }
+ {
+ \prop_if_in:NnTF \l__chemformula_arrows_code_prop { #1 }
+ { \msg_error:nnn { chemformula } { new-arrow } { #1 } }
+ {
+ % store type in the sequence and code in the property list
+ \seq_put_right:Nn \l__chemformula_arrows_type_seq { #1 }
+ \prop_put:Nnn \l__chemformula_arrows_code_prop { #1 } { #2 }
+ }
+ }
+
+\NewDocumentCommand \DeclareChemArrow { mm }
+ {
+ \prop_if_in:NnF \l__chemformula_arrows_code_prop { #1 }
+ { \seq_put_right:Nn \l__chemformula_arrows_type_seq { #1 } }
+ % store type in the sequence and code in the property list
+ \prop_put:Nnn \l__chemformula_arrows_code_prop { #1 } { #2 }
+ }
+
+\NewDocumentCommand \RenewChemArrow { mm }
+ {
+ \prop_if_in:NnTF \l__chemformula_arrows_code_prop { #1 }
+ { \prop_put:Nnn \l__chemformula_arrows_code_prop { #1 } { #2 } }
+ { \msg_error:nnn { chemformula } { renew-arrow } { #1 } }
+ }
+
+\NewDocumentCommand \ShowChemArrow { m }
+ {
+ \prop_get:NnN \l__chemformula_arrows_code_prop { #1 } \l__chemformula_tmpa_tl
+ \tl_to_str:N \l__chemformula_tmpa_tl
+ }
+
+% declare arrows in the right order
+% e.g. <-> must be declared before -> in order to search & replace it first
+% resonance arrow:
+\NewChemArrow { <-> }
+ { \draw[chemarrow,cf-cf] (cf_arrow_start) -- (cf_arrow_end) ; }
+\NewChemArrow { -> }
+ { \draw[chemarrow,-cf] (cf_arrow_start) -- (cf_arrow_end) ; }
+\NewChemArrow { <- }
+ { \draw[chemarrow,cf-] (cf_arrow_start) -- (cf_arrow_end) ; }
+\NewChemArrow { <> }
+ {
+ \draw[chemarrow,-cf]
+ ([yshift=.2ex]cf_arrow_start) -- ([yshift=.2ex]cf_arrow_end) ;
+ \draw[chemarrow,cf-,]
+ ([yshift=-.2ex]cf_arrow_start) -- ([yshift=-.2ex]cf_arrow_end) ;
+ }
+% isolobal arrow:
+\NewChemArrow { <o> }
+ {
+ \draw[chemarrow,cf-cf] (cf_arrow_start) -- (cf_arrow_end) ;
+ \draw[chemarrow]
+ (cf_arrow_mid) .. controls ++(-.9ex,-1.5ex) and
+ ++(.9ex,-1.5ex) .. (cf_arrow_mid) ;
+ }
+\NewChemArrow { <=>> }
+ {
+ \draw[chemarrow,-left~cf]
+ ([yshift=.15ex]cf_arrow_start) -- ([yshift=.15ex]cf_arrow_end) ;
+ \draw[chemarrow,left~cf-]
+ ([yshift=-.15ex]cf_arrow_mid_start) -- ([yshift=-.15ex]cf_arrow_mid_end) ;
+ }
+\NewChemArrow { <<=> }
+ {
+ \draw[chemarrow,-left~cf]
+ ([yshift=.15ex]cf_arrow_mid_start) -- ([yshift=.15ex]cf_arrow_mid_end) ;
+ \draw[chemarrow,left~cf-]
+ ([yshift=-.15ex]cf_arrow_start) -- ([yshift=-.15ex]cf_arrow_end) ;
+ }
+\NewChemArrow { <=> }
+ {
+ \draw[chemarrow,-left~cf]
+ ([yshift=.15ex]cf_arrow_start) -- ([yshift=.15ex]cf_arrow_end) ;
+ \draw[chemarrow,left~cf-]
+ ([yshift=-.15ex]cf_arrow_start) -- ([yshift=-.15ex]cf_arrow_end) ;
+ }
+\NewChemArrow { >>=< }
+ {
+ \draw[chemarrow,right~cf-]
+ ([yshift=.15ex]cf_arrow_start) -- ([yshift=.15ex]cf_arrow_end) ;
+ \draw[chemarrow,-right~cf]
+ ([yshift=-.15ex]cf_arrow_mid_start) -- ([yshift=-.15ex]cf_arrow_mid_end) ;
+ }
+\NewChemArrow { >=<< }
+ {
+ \draw[chemarrow,right~cf-]
+ ([yshift=.15ex]cf_arrow_mid_start) -- ([yshift=.15ex]cf_arrow_mid_end) ;
+ \draw[chemarrow,-right~cf]
+ ([yshift=-.15ex]cf_arrow_start) -- ([yshift=-.15ex]cf_arrow_end) ;
+ }
+\NewChemArrow { >=< }
+ {
+ \draw[chemarrow,right~cf-]
+ ([yshift=.15ex]cf_arrow_start) -- ([yshift=.15ex]cf_arrow_end) ;
+ \draw[chemarrow,-right~cf]
+ ([yshift=-.15ex]cf_arrow_start) -- ([yshift=-.15ex]cf_arrow_end) ;
+ }
+\NewChemArrow { <==> }
+ {
+ \draw[chemarrow,double~ equal~ sign~ distance,double,Implies-Implies]
+ (cf_arrow_start) -- (cf_arrow_end) ;
+ % \node at ([yshift=-.2ex]cf_arrow_mid) { $\Leftrightarrow$ } ;
+ }
+\NewChemArrow { -/> }
+ {
+ \draw[chemarrow,-cf] (cf_arrow_start) -- (cf_arrow_end) ;
+ \draw[chemarrow] (cf_arrow_mid) ++ (.2ex,.4ex) -- ++(-.4ex,-.8ex) ;
+ \draw[chemarrow] (cf_arrow_mid) ++ (-.2ex,.4ex) -- ++(-.4ex,-.8ex) ;
+ }
+\NewChemArrow { </- }
+ {
+ \draw[chemarrow,cf-] (cf_arrow_start) -- (cf_arrow_end) ;
+ \draw[chemarrow] (cf_arrow_mid) ++ (.2ex,.4ex) -- ++(-.4ex,-.8ex) ;
+ \draw[chemarrow] (cf_arrow_mid) ++ (.6ex,.4ex) -- ++(-.4ex,-.8ex) ;
+ }
+% net reaction:
+\NewChemArrow { == } { \node at ([yshift=-.2ex]cf_arrow_mid) { = } ; }
+
+% --------------------------------------------------------------------------
+% arrow customization
+\keys_define:nn { chemmacros / chemformula }
+ {
+ arrow-offset .tl_set:N = \l__chemformula_arrow_offset_tl ,
+ arrow-min-length .dim_set:N = \l__chemformula_arrow_minimum_length_dim ,
+ arrow-yshift .dim_set:N = \l__chemformula_arrow_yshift_dim ,
+ arrow-ratio .tl_set:N = \l__chemformula_arrow_ratio_tl ,
+ label-offset .dim_set:N = \l__chemformula_arrow_label_offset_dim ,
+ compound-sep .tl_set:N = \l__chemformula_compound_sep_tl ,
+ arrow-style .tl_set:N = \l__chemformula_arrow_style_tl ,
+ label-style .tl_set:N = \l__chemformula_arrow_label_style_tl ,
+ arrow-penalty .tl_set:N = \l__chemformula_arrow_penalty_tl ,
+ arrow-style .code:n = \tikzset { chemarrow/.style={#1} } ,
+ }
+
+% --------------------------------------------------------------------------
+% MAIN COMMAND
+\cs_new_protected:Npn \__chemformula_ch_main:n #1
+ {
+ \group_begin:
+ \seq_set_split:Nnn \l__chemformula_input_seq { ~ } { #1 }
+ \cs_set_eq:NN \xspace \scan_stop:
+ % the next two aren't necessary any more but shouldn't do harm, too:
+ \cs_set_nopar:Npn \[ { [ }
+ \cs_set_nopar:Npn \] { ] }
+ \bool_set_true:N \l_chemformula_inside_ch_bool
+ \tl_if_blank:VF \g__chemformula_options_tl
+ {
+ \keys_set:nV
+ { chemmacros / chemformula }
+ \g__chemformula_options_tl
+ }
+ \seq_map_function:NN
+ \l__chemformula_input_seq
+ \chemformula_input:n
+ \__chemformula_prepare_output:N \l__chemformula_input_tl
+ \chemformula_write:V \l__chemformula_input_tl
+ \group_end:
+ }
+
+\cs_new:Npn \chemformula_write:n #1
+ {
+ \mode_if_math:TF
+ {
+ \mathchoice
+ { \text { \chemformula_font_inner: #1 } }
+ { \text { \chemformula_font_inner: #1 } }
+ { \text { \scriptsize \chemformula_font_inner: #1 } }
+ { \text { \tiny \chemformula_font_inner: #1 } }
+ }
+ { \chemformula_font_inner: #1 }
+ }
+\cs_generate_variant:Nn \chemformula_write:n { V }
+
+% internal version of \ch command:
+\cs_new_protected:Npn \chemformula_ch:nn #1#2
+ {
+ \group_align_safe_begin:
+ \chemformula_leave_vmode:
+ \tl_if_blank:nTF { #1 }
+ { \tl_gclear:N \g__chemformula_options_tl }
+ { \tl_gset:Nn \g__chemformula_options_tl { #1 } }
+ \__chemformula_ch_newline:w #2 \\ \q_no_value \q_stop
+ \group_align_safe_end:
+ \tl_use:N \g__chemformula_output_tl
+ \tl_gclear:N \g__chemformula_output_tl
+ }
+\cs_generate_variant:Nn \chemformula_ch:nn { V , nV , VV }
+
+% Trickery to use \ch inside align environment:
+% bypass \\:
+\cs_new_protected:Npn \__chemformula_ch_newline:w #1 \\ #2 \q_stop
+ {
+ \__chemformula_ch_align:w #1 & \q_no_value \q_stop
+ \quark_if_no_value:nF { #2 }
+ {
+ \tl_gput_right:Nn \g__chemformula_output_tl { \\ }
+ % look for optional argument:
+ \peek_meaning:NTF [
+ { \__chemformula_ch_newline_skip:w }
+ { \__chemformula_ch_newline:w }
+ #2 \q_stop
+ }
+ }
+
+\cs_new_protected:Npn \__chemformula_ch_newline_skip:w [ #1 ]
+ {
+ \tl_gput_right:Nn \g__chemformula_output_tl { [#1] }
+ \__chemformula_ch_newline:w
+ }
+
+% bypass &:
+\cs_new_protected:Npn \__chemformula_ch_align:w #1 & #2 \q_stop
+ {
+ \__chemformula_ch_label:w #1 \label \q_no_value \q_stop
+ \quark_if_no_value:nF { #2 }
+ {
+ \tl_gput_right:Nn \g__chemformula_output_tl { & }
+ \__chemformula_ch_align:w #2 \q_stop
+ }
+ }
+
+% bypass \label:
+\cs_new_protected:Npn \__chemformula_ch_label:w #1 \label #2 \q_stop
+ {
+ \__chemformula_ch_tag:w #1 \tag{} \q_no_value \q_stop
+ \quark_if_no_value:nF { #2 }
+ {
+ \tl_gput_right:Nn \g__chemformula_output_tl { \label }
+ \peek_meaning:NTF [ % ]
+ { \__chemformula_ch_label_opt:w }
+ { \__chemformula_ch_label_no_opt:n }
+ #2 \q_stop
+ }
+ }
+
+\cs_new_protected:Npn \__chemformula_ch_label_opt:w [ #1 ] #2
+ {
+ \tl_gput_right:Nn \g__chemformula_output_tl { [{#1}] {#2} }
+ \__chemformula_ch_label:w
+ }
+
+\cs_new_protected:Npn \__chemformula_ch_label_no_opt:n #1
+ {
+ \tl_gput_right:Nn \g__chemformula_output_tl { {#1} }
+ \__chemformula_ch_label:w
+ }
+
+% here's something not working when used together with `hyperref'
+% which seems to be related to \nonumber
+% bypass \tag:
+\cs_new_protected:Npn \__chemformula_ch_tag:w #1 \tag#2 #3 \q_stop
+ {
+ \__chemformula_ch_intertext:w #1 \intertext{} \q_no_value \q_stop
+ \quark_if_no_value:nF { #3 }
+ {
+ \tl_gput_right:Nn \g__chemformula_output_tl { \protect\tag { #2 } }
+ \__chemformula_ch_tag:w #3 \q_stop
+ }
+ }
+
+% bypass \intertext:
+\cs_new_protected:Npn \__chemformula_ch_intertext:w #1 \intertext#2 #3 \q_stop
+ {
+ \tl_gput_right:Nn \g__chemformula_output_tl
+ { \__chemformula_ch_main:n { #1 } }
+ \quark_if_no_value:nF { #3 }
+ {
+ \tl_gput_right:Nn \g__chemformula_output_tl { \intertext { #2 } }
+ \__chemformula_ch_intertext:w #3 \q_stop
+ }
+ }
+
+% --------------------------------------------------------------------------
+% user commands:
+\NewDocumentCommand \ch { O{}m }
+ { \chemformula_ch:nn { #1 } { #2 } }
+
+\tl_new:N \l__chemformula_compound_tl
+\cs_new_protected:Npn \chemformula_chcpd:nn #1#2
+ {
+ \group_begin:
+ \keys_set:nn { chemmacros / chemformula } { #1 }
+ \__chemformula_save_catcodes:
+ \__chemformula_sanitize:Nn
+ \l__chemformula_chemformula_tmpa_tl
+ { #2 }
+ \chemformula_input_cmpd:VN
+ \l__chemformula_chemformula_tmpa_tl
+ \l__chemformula_compound_tl
+ \__chemformula_prepare_output:N \l__chemformula_compound_tl
+ \chemformula_write:V \l__chemformula_compound_tl
+ \group_end:
+ }
+
+\NewDocumentCommand \chcpd { O{}m }
+ { \chemformula_chcpd:nn { #1 } { #2 } }
+
+% --------------------------------------------------------------------------
+% arrow generation & detection
+\cs_new:Npn \__chemformula_generate_arrows:Nn #1#2
+ {
+ \tl_set_rescan:Nnn \l__chemformula_tmpa_tl
+ {
+ \char_set_catcode_other:N \>
+ \char_set_catcode_other:N \<
+ \char_set_catcode_other:N \-
+ \char_set_catcode_other:N \=
+ }
+ { #2 }
+ \seq_map_inline:Nn \l__chemformula_arrows_type_seq
+ {
+ \tl_replace_all:Nnn \l__chemformula_tmpa_tl
+ { ##1 } { \charrow { ##1 } }
+ }
+ \tl_set_eq:NN #1 \l__chemformula_tmpa_tl
+ }
+\cs_generate_variant:Nn \__chemformula_generate_arrows:Nn { NV }
+
+\cs_new_protected:Npn \__chemformula_detect_arrows:n #1
+ {
+ \bool_set_false:N \l__chemformula_is_arrow_bool
+ \prop_map_inline:Nn \l__chemformula_arrows_code_prop
+ {
+ \__chemformula_sanitize:Nn \l__chemformula_tmpa_tl { ##1 }
+ \tl_if_in:nVT { #1 } \l__chemformula_tmpa_tl
+ { \bool_set_true:N \l__chemformula_is_arrow_bool }
+ }
+ }
+
+% --------------------------------------------------------------------------
+% compound names
+\cs_new:Npn \__chemformula_name_cmpd:w
+ { \peek_meaning:NTF ( { \chname } { ! } }
+
+\NewDocumentCommand \chname { R(){}R(){} }
+ { \chemformula_chwritebelow:nn { #1 } { #2 } }
+
+\cs_new:Npn \chemformula_chwritebelow:nn #1#2
+ {
+% \group_begin:
+% \__chemformula_reset:Nn \l__chemformula_tmpa_tl { #1 }
+ \c_math_toggle_token
+ \underset
+ {
+ \bool_if:NF \l__chemformula_name_width_bool
+ {
+ \chemformula_dim_to_width:Nn \l__chemformula_name_dim
+ { \l__chemformula_name_format_tl #1 }
+ }
+ \parbox
+ { \dim_use:N \l__chemformula_name_dim }
+ { \l__chemformula_name_format_tl #1 }
+ }
+ { \text { \strut #2 } }
+ \c_math_toggle_token
+% \group_end:
+ }
+
+\cs_new_protected:Npn \__chemformula_generate_name:Nn #1#2
+ {
+ \__chemformula_sanitize:Nn \l__chemformula_tmpa_tl { #2 }
+ \tl_if_in:VnT \l__chemformula_tmpa_tl { ! }
+ {
+ \tl_replace_all:Nnn \l__chemformula_tmpa_tl
+ { ! }
+ { \__chemformula_name_cmpd:w }
+ }
+ \tl_set_eq:NN #1 \l__chemformula_tmpa_tl
+ }
+\cs_generate_variant:Nn \__chemformula_generate_name:Nn { NV }
+
+\cs_new_protected:Npn \__chemformula_detect_name:n #1
+ {
+ \bool_set_false:N \l__chemformula_is_name_bool
+ \tl_set:Nn \l__chemformula_tmpa_tl { #1 }
+ \tl_if_in:VnT \l__chemformula_tmpa_tl { ! }
+ { \bool_set_true:N \l__chemformula_is_name_bool }
+ }
+
+% --------------------------------------------------------------------------
+% parsing input
+\prop_put:Nnn \l__chemformula_cmpd_prop { 0 } { \chemformula_subscript:n { 0 } }
+\prop_put:Nnn \l__chemformula_cmpd_prop { 1 } { \chemformula_subscript:n { 1 } }
+\prop_put:Nnn \l__chemformula_cmpd_prop { 2 } { \chemformula_subscript:n { 2 } }
+\prop_put:Nnn \l__chemformula_cmpd_prop { 3 } { \chemformula_subscript:n { 3 } }
+\prop_put:Nnn \l__chemformula_cmpd_prop { 4 } { \chemformula_subscript:n { 4 } }
+\prop_put:Nnn \l__chemformula_cmpd_prop { 5 } { \chemformula_subscript:n { 5 } }
+\prop_put:Nnn \l__chemformula_cmpd_prop { 6 } { \chemformula_subscript:n { 6 } }
+\prop_put:Nnn \l__chemformula_cmpd_prop { 7 } { \chemformula_subscript:n { 7 } }
+\prop_put:Nnn \l__chemformula_cmpd_prop { 8 } { \chemformula_subscript:n { 8 } }
+\prop_put:Nnn \l__chemformula_cmpd_prop { 9 } { \chemformula_subscript:n { 9 } }
+\prop_put:Nnn \l__chemformula_cmpd_prop { * } { \chemformula_star_adduct: }
+\prop_put:Nnn \l__chemformula_cmpd_prop { . } { \chemformula_adduct: }
+\prop_put:Nnn \l__chemformula_cmpd_prop { - } { \chemformula_single_bond: }
+\prop_put:Nnn \l__chemformula_cmpd_prop { = } { \chemformula_double_bond: }
+\prop_put:Nnn \l__chemformula_cmpd_prop { + } { \chemformula_triple_bond: }
+\prop_put:Nnn \l__chemformula_cmpd_prop { ' } { \chemformula_prime: }
+
+% numbers
+\prop_put:Nnn \l__chemformula_numbers_prop { 0 } { 0 }
+\prop_put:Nnn \l__chemformula_numbers_prop { 1 } { 1 }
+\prop_put:Nnn \l__chemformula_numbers_prop { 2 } { 2 }
+\prop_put:Nnn \l__chemformula_numbers_prop { 3 } { 3 }
+\prop_put:Nnn \l__chemformula_numbers_prop { 4 } { 4 }
+\prop_put:Nnn \l__chemformula_numbers_prop { 5 } { 5 }
+\prop_put:Nnn \l__chemformula_numbers_prop { 6 } { 6 }
+\prop_put:Nnn \l__chemformula_numbers_prop { 7 } { 7 }
+\prop_put:Nnn \l__chemformula_numbers_prop { 8 } { 8 }
+\prop_put:Nnn \l__chemformula_numbers_prop { 9 } { 9 }
+
+% behaviour in a charge
+\prop_put:Nnn \l__chemformula_charge_prop { 0 } { \chemformula_charge_style:n { 0 } }
+\prop_put:Nnn \l__chemformula_charge_prop { 1 } { \chemformula_charge_style:n { 1 } }
+\prop_put:Nnn \l__chemformula_charge_prop { 2 } { \chemformula_charge_style:n { 2 } }
+\prop_put:Nnn \l__chemformula_charge_prop { 3 } { \chemformula_charge_style:n { 3 } }
+\prop_put:Nnn \l__chemformula_charge_prop { 4 } { \chemformula_charge_style:n { 4 } }
+\prop_put:Nnn \l__chemformula_charge_prop { 5 } { \chemformula_charge_style:n { 5 } }
+\prop_put:Nnn \l__chemformula_charge_prop { 6 } { \chemformula_charge_style:n { 6 } }
+\prop_put:Nnn \l__chemformula_charge_prop { 7 } { \chemformula_charge_style:n { 7 } }
+\prop_put:Nnn \l__chemformula_charge_prop { 8 } { \chemformula_charge_style:n { 8 } }
+\prop_put:Nnn \l__chemformula_charge_prop { 9 } { \chemformula_charge_style:n { 9 } }
+\prop_put:Nnn \l__chemformula_charge_prop { + } { \chemformula_plus: }
+\prop_put:Nnn \l__chemformula_charge_prop { - } { \chemformula_minus: }
+\prop_put:Nnn \l__chemformula_charge_prop { . } { \chemformula_radical_or_decimal: }
+\prop_put:Nnn \l__chemformula_charge_prop { , } { \chemformula_decimal: }
+
+% stoichiometric factors
+\prop_put:Nnn \l__chemformula_stoich_prop { 0 } { 0 }
+\prop_put:Nnn \l__chemformula_stoich_prop { 1 } { 1 }
+\prop_put:Nnn \l__chemformula_stoich_prop { 2 } { 2 }
+\prop_put:Nnn \l__chemformula_stoich_prop { 3 } { 3 }
+\prop_put:Nnn \l__chemformula_stoich_prop { 4 } { 4 }
+\prop_put:Nnn \l__chemformula_stoich_prop { 5 } { 5 }
+\prop_put:Nnn \l__chemformula_stoich_prop { 6 } { 6 }
+\prop_put:Nnn \l__chemformula_stoich_prop { 7 } { 7 }
+\prop_put:Nnn \l__chemformula_stoich_prop { 8 } { 8 }
+\prop_put:Nnn \l__chemformula_stoich_prop { 9 } { 9 }
+\prop_put:Nnn \l__chemformula_stoich_prop { . } { \chemformula_decimal: }
+\prop_put:Nnn \l__chemformula_stoich_prop { , } { \chemformula_decimal: }
+\prop_put:Nnn \l__chemformula_stoich_prop { / } { / }
+\prop_put:Nnn \l__chemformula_stoich_prop { _ } { _ }
+\prop_put:Nnn \l__chemformula_stoich_prop { ( } { ( }
+\prop_put:Nnn \l__chemformula_stoich_prop { ) } { ) }
+
+\prop_put:Nnn \l__chemformula_no_stoich_prop { . } { }
+\prop_put:Nnn \l__chemformula_no_stoich_prop { , } { }
+\prop_put:Nnn \l__chemformula_no_stoich_prop { / } { }
+\prop_put:Nnn \l__chemformula_no_stoich_prop { _ } { }
+\prop_put:Nnn \l__chemformula_no_stoich_prop { ( } { }
+\prop_put:Nnn \l__chemformula_no_stoich_prop { ) } { }
+
+\prop_put:Nnn \l__chemformula_kroegervink_prop { 0 } { \chemformula_charge_style:n { 0 } }
+\prop_put:Nnn \l__chemformula_kroegervink_prop { 1 } { \chemformula_charge_style:n { 1 } }
+\prop_put:Nnn \l__chemformula_kroegervink_prop { 2 } { \chemformula_charge_style:n { 2 } }
+\prop_put:Nnn \l__chemformula_kroegervink_prop { 3 } { \chemformula_charge_style:n { 3 } }
+\prop_put:Nnn \l__chemformula_kroegervink_prop { 4 } { \chemformula_charge_style:n { 4 } }
+\prop_put:Nnn \l__chemformula_kroegervink_prop { 5 } { \chemformula_charge_style:n { 5 } }
+\prop_put:Nnn \l__chemformula_kroegervink_prop { 6 } { \chemformula_charge_style:n { 6 } }
+\prop_put:Nnn \l__chemformula_kroegervink_prop { 7 } { \chemformula_charge_style:n { 7 } }
+\prop_put:Nnn \l__chemformula_kroegervink_prop { 8 } { \chemformula_charge_style:n { 8 } }
+\prop_put:Nnn \l__chemformula_kroegervink_prop { 9 } { \chemformula_charge_style:n { 9 } }
+\prop_put:Nnn \l__chemformula_kroegervink_prop { + } { \chemformula_plus: }
+\prop_put:Nnn \l__chemformula_kroegervink_prop { - } { \chemformula_minus: }
+\prop_put:Nnn \l__chemformula_kroegervink_prop { . } { \chemformula_radical_or_decimal: }
+\prop_put:Nnn \l__chemformula_kroegervink_prop { , } { \chemformula_decimal: }
+\prop_put:Nnn \l__chemformula_kroegervink_prop { ' } { \chemformula_kroegervink_negative: }
+\prop_put:Nnn \l__chemformula_kroegervink_prop { x } { \chemformula_kroegervink_neutral: }
+\prop_put:Nnn \l__chemformula_kroegervink_prop { * } { \chemformula_kroegervink_positive: }
+\prop_put:Nnn \l__chemformula_kroegervink_prop { . } { \chemformula_kroegervink_positive: }
+
+% --------------------------------------------------------------------------
+% bonds:
+\cs_new:Npn \chemformula@bondlength
+ { \l__chemformula_bond_dim }
+
+\cs_new:Npn \chemformula_single_bond:
+ {
+ \bool_if:NTF \l__chemformula_sup_bool
+ { \chemformula_minus: }
+ { \chemformula_bond:n { single } }
+ }
+
+\cs_new:Npn \chemformula_double_bond:
+ { \chemformula_bond:n { double } }
+
+\cs_new:Npn \chemformula_triple_bond:
+ { \chemformula_bond:n { triple } }
+
+\cs_new_protected:Npn \chemformula_bond:n #1
+ {
+ \chemformula_skip_nobreak:N \l__chemformula_bond_space_dim
+ \group_begin:
+ \chemformula_tikzexternaldisable:
+ \chemformula_tikz:nn
+ {
+ inner~sep = 0pt ,
+ outer~sep = 0pt ,
+ text~height = 1em ,
+ baseline = (chemformula-bond-ground.base)
+ }
+ {
+ \draw node[draw=none,minimum~height=1em,minimum~width=0]
+ (chemformula-bond-ground) at (0pt,0pt) {};
+ \draw (chemformula-bond-ground) ++ (0pt,-.1716em)
+ coordinate (chemformula-bond-start) ;
+ \draw (chemformula-bond-start) ++(\l__chemformula_bond_dim ,0pt)
+ coordinate (chemformula-bond-end) ;
+ \tl_if_blank:nTF { #1 }
+ { \__chemformula_bond_draw:n { single } }
+ { \__chemformula_bond_draw:n { #1 } }
+ }
+ \group_end:
+ \chemformula_skip_nobreak_penalty:Nn
+ \l__chemformula_bond_space_dim
+ { \l__chemformula_bond_penalty_tl }
+ }
+
+\cs_new_protected:Npn \__chemformula_bond_draw:n #1
+ {
+ \__chemformula_reset:Nn \l__chemformula_tmpa_tl { #1 }
+ % \tl_set_rescan:Nnn \l__chemformula_tmpa_tl {} { #1 }
+ \prop_get:NV \l__chemformula_bonds_prop
+ \l__chemformula_tmpa_tl
+ }
+
+\NewDocumentCommand \NewChemBond { mm }
+ {
+ \cs_if_exist:cTF { chemformula_bond_type_#1: }
+ { \msg_error:nnn { chemformula } { new-bond } { #1 } }
+ {
+ \cs_new:cpn { chemformula_bond_type_#1: } {}
+ \prop_put:Nnn \l__chemformula_bonds_prop { #1 } { #2 }
+ }
+ }
+
+\NewDocumentCommand \DeclareChemBond { mm }
+ {
+ \cs_if_exist:cF { chemformula_bond_type_#1: }
+ { \cs_new:cpn { chemformula_bond_type_#1: } {} }
+ \prop_put:Nnn \l__chemformula_bonds_prop { #1 } { #2 }
+ }
+
+\NewDocumentCommand \NewChemBondAlias { mm }
+ {
+ \cs_if_exist:cTF { chemformula_bond_type_#2: }
+ {
+ \cs_if_exist:cTF { chemformula_bond_type_#1: }
+ { \msg_error:nnn { chemformula } { new-bond } { #1 } }
+ { \cs_new:cpn { chemformula_bond_type_#1: } {} }
+ \prop_get:NnN \l__chemformula_bonds_prop { #2 } \l__chemformula_tmpa_tl
+ \prop_put:Nno \l__chemformula_bonds_prop { #1 } { \l__chemformula_tmpa_tl }
+ }
+ { \msg_error:nnnn { chemformula } { bond-alias } { #1 } { #2 } }
+ }
+
+\NewDocumentCommand \DeclareChemBondAlias { mm }
+ {
+ \cs_if_exist:cTF { chemformula_bond_type_#2: }
+ {
+ \cs_if_exist:cF { chemformula_bond_type_#1: }
+ { \cs_new:cpn { chemformula_bond_type_#1: } {} }
+ \prop_get:NnN \l__chemformula_bonds_prop { #2 } \l__chemformula_tmpa_tl
+ \prop_put:Nno \l__chemformula_bonds_prop { #1 } { \l__chemformula_tmpa_tl }
+ }
+ { \msg_error:nnnn { chemformula } { bond-alias } { #1 } { #2 } }
+ }
+
+\NewDocumentCommand \RenewChemBond { mm }
+ {
+ \cs_if_exist:cTF { chemformula_bond_type_#1: }
+ { \prop_put:Nnn \l__chemformula_bonds_prop { #1 } { #2 } }
+ { \msg_error:nnn { chemformula } { renew-bond } { #1 } }
+ }
+
+\NewDocumentCommand \ShowChemBond { m }
+ {
+ \prop_get:NnN \l__chemformula_bonds_prop { #1 } \l__chemformula_tmpa_tl
+ \tl_to_str:N \l__chemformula_tmpa_tl
+ }
+
+\NewDocumentCommand \bond { m }
+ { \chemformula_bond:n { #1 } }
+
+% now let's declare some default bonds:
+\NewChemBond{single}
+ { \draw[chembond] (chemformula-bond-start) -- (chemformula-bond-end) ; }
+\NewChemBondAlias{normal}{single}
+\NewChemBondAlias{sb}{single}
+
+\NewChemBond{semisingle}
+ { \draw[chembond,densely~dotted] (chemformula-bond-start) -- (chemformula-bond-end) ; }
+\NewChemBondAlias{dotted}{semisingle}
+
+\NewChemBond{double}
+ {
+ \draw (chemformula-bond-start) ++ (0pt,.0858em) coordinate (double-start-up) ;
+ \draw (chemformula-bond-end) ++ (0pt,.0858em) coordinate (double-end-up) ;
+ \draw (chemformula-bond-start) ++ (0pt,-.0858em) coordinate (double-start-down) ;
+ \draw (chemformula-bond-end) ++ (0pt,-.0858em) coordinate (double-end-down) ;
+ \draw[chembond]
+ (double-start-down) -- (double-end-down)
+ (double-start-up) -- (double-end-up) ;
+ }
+\NewChemBondAlias{db}{double}
+
+\NewChemBond{semidouble}
+ {
+ \draw (chemformula-bond-start) ++ (0pt,.0858em) coordinate (double-start-up) ;
+ \draw (chemformula-bond-end) ++ (0pt,.0858em) coordinate (double-end-up) ;
+ \draw (chemformula-bond-start) ++ (0pt,-.0858em) coordinate (double-start-down) ;
+ \draw (chemformula-bond-end) ++ (0pt,-.0858em) coordinate (double-end-down) ;
+ \draw[chembond] (double-start-down) -- (double-end-down) ;
+ \draw[chembond,densely~dotted] (double-start-up) -- (double-end-up) ;
+ }
+
+\NewChemBondAlias{deloc}{semidouble}
+% \DeclareChemBondAlias{deloc2}{semidouble}
+
+\NewChemBond{triple}
+ {
+ \draw (chemformula-bond-start) ++ (0pt,.1287em) coordinate (triple-start-up) ;
+ \draw (chemformula-bond-end) ++ (0pt,.1287em) coordinate (triple-end-up) ;
+ \draw (chemformula-bond-start) ++ (0pt,-.1287em) coordinate (triple-start-down) ;
+ \draw (chemformula-bond-end) ++ (0pt,-.1287em) coordinate (triple-end-down) ;
+ \draw[chembond]
+ (triple-start-down) -- (triple-end-down)
+ (chemformula-bond-start) -- (chemformula-bond-end)
+ (triple-start-up) -- (triple-end-up) ;
+ }
+\NewChemBondAlias{tp}{triple}
+
+\NewChemBond{semitriple}
+ {
+ \draw (chemformula-bond-start) ++ (0pt,.1287em) coordinate (triple-start-up) ;
+ \draw (chemformula-bond-end) ++ (0pt,.1287em) coordinate (triple-end-up) ;
+ \draw (chemformula-bond-start) ++ (0pt,-.1287em) coordinate (triple-start-down) ;
+ \draw (chemformula-bond-end) ++ (0pt,-.1287em) coordinate (triple-end-down) ;
+ \draw[chembond]
+ (triple-start-down) -- (triple-end-down)
+ (chemformula-bond-start) -- (chemformula-bond-end) ;
+ \draw[chembond,densely~dotted] (triple-start-up) -- (triple-end-up) ;
+ }
+\NewChemBondAlias{tdeloc}{semitriple}
+
+\NewChemBond{coordright}
+ { \draw[chembond,Butt~Cap->] (chemformula-bond-start) -- (chemformula-bond-end) ; }
+\NewChemBondAlias{co>}{coordright}
+
+\NewChemBond{coordleft}
+ { \draw[chembond,<-Butt~Cap] (chemformula-bond-start) -- (chemformula-bond-end) ; }
+\NewChemBondAlias{<co}{coordleft}
+
+% --------------------------------------------------------------------------
+% sub- and superscripts
+\cs_new:Npn \__chemformula_number_style:n #1
+ {
+ \bool_if:NTF \l__chemformula_number_style_math_bool
+ { \ensuremath { #1 } }
+ { \ensuremath { \text { #1 } } }
+ }
+\cs_generate_variant:Nn \__chemformula_number_style:n { V }
+
+\cs_new_protected:Npn \chemformula_charge_style:n #1
+ {
+ \bool_if:NTF \l__chemformula_charge_style_math_bool
+ { \ensuremath { #1 } }
+ { \ensuremath { \text { #1 } } }
+ }
+\cs_generate_variant:Nn \chemformula_charge_style:n { V }
+
+% subscripts
+% remove double or nested sub- and superscripts
+\cs_new_protected:Npn \chemformula_subscript:n #1
+ {
+ \chemformula_nobreak:
+ \tl_if_eq:nnTF { #1 }{ \chemformula_superscript:n }
+ { \__chemformula_subscript:n }
+ {
+ \tl_if_eq:nnTF { #1 }{ \chemformula_subscript:n }
+ { \__chemformula_subscript:n }
+ {
+ \tl_set:Nn \l__chemformula_tmpc_tl { #1 }
+ \tl_if_in:nnT { #1 } { \chemformula_subscript:n }
+ { \tl_remove_all:Nn \l__chemformula_tmpc_tl { \chemformula_subscript:n } }
+ \tl_if_in:nnT { #1 } { \chemformula_superscript:n }
+ { \tl_remove_all:Nn \l__chemformula_tmpc_tl { \chemformula_superscript:n } }
+ \__chemformula_subscript:V \l__chemformula_tmpc_tl
+ }
+ }
+ }
+
+% handle subscripts
+\cs_new_protected:Npn \__chemformula_subscript:n #1
+ {
+ \tl_put_right:Nn \l__chemformula_subscript_tl { #1 }
+ \__chemformula_clean_subscript:
+ % if a subscript follows just store and do nothing else
+ \peek_meaning:NF \chemformula_subscript:n
+ {
+ % if a superscript follows store and do nothing else
+ % if something else follows both sub- and superscript
+ \peek_meaning:NF \chemformula_superscript:n
+ {
+ \__chemformula_measure_subscript:V \l__chemformula_subscript_tl
+ \__chemformula_measure_superscript:V \l__chemformula_superscript_tl
+ \__chemformula_use_sub_and_superscript:
+ }
+ }
+ }
+\cs_generate_variant:Nn \__chemformula_subscript:n { V }
+
+\cs_new_protected:Npn \__chemformula_clean_subscript:
+ {
+ \tl_replace_all:Nnn \l__chemformula_subscript_tl
+ { \chemformula_single_bond: } { \chemformula_minus: }
+ \tl_replace_all:Nnn \l__chemformula_subscript_tl
+ { \chemformula_triple_bond: } {\chemformula_plus: }
+ \tl_replace_all:Nnn \l__chemformula_subscript_tl
+ { \chemformula_adduct: } { . }
+ \tl_replace_all:Nnn \l__chemformula_subscript_tl
+ { \chemformula_star_adduct: } { * }
+ }
+
+\cs_new_protected:Npn \__chemformula_subscript_raise:N #1
+ {
+ \hbox_set:Nn \l__chemformula_tmpa_box
+ { \c_math_toggle_token \scriptstyle Hg \c_math_toggle_token }
+ \hbox_set:Nn \l__chemformula_tmpb_box { Hg }
+ \dim_set:Nn #1
+ {
+ - \box_ht:N \l__chemformula_tmpa_box
+ + .4 \box_ht:N \l__chemformula_tmpb_box
+ + \l__chemformula_subscript_shift_additional_tl
+ }
+ \tex_raise:D #1
+ }
+
+\cs_new_protected:Npn \__chemformula_subscript_write:n #1
+ {
+ \group_begin:
+ \tl_set_eq:NN \chemformula_subscript:n \use:n
+ \tl_set_eq:NN \chemformula_superscript:n \use:n
+ \__chemformula_subscript_raise:N \l__chemformula_subscript_shift_dim
+ \hbox:n
+ {
+ \c_math_toggle_token
+ \scriptstyle
+ \prop_get:NoNTF \l__chemformula_numbers_prop
+ { #1 } \l__chemformula_tmpa_tl
+ { \__chemformula_number_style:V \l__chemformula_tmpa_tl }
+ { \__chemformula_number_style:n { #1 } }
+ \c_math_toggle_token
+ }
+ \group_end:
+ }
+\cs_generate_variant:Nn \__chemformula_subscript_write:n { V }
+
+\cs_new_protected:Npn \__chemformula_measure_subscript:n #1
+ {
+ \hbox_set:Nn \l__chemformula_tmpa_box
+ { \__chemformula_subscript_write:n { #1 } }
+ \dim_set:Nn \l__chemformula_subscript_dim
+ { -\box_wd:N \l__chemformula_tmpa_box }
+ \box_clear:N \l__chemformula_tmpa_box
+ }
+\cs_generate_variant:Nn \__chemformula_measure_subscript:n { V }
+
+% superscripts
+% remove double or nested sub- and superscripts
+\cs_new_protected:Npn \chemformula_superscript:n #1
+ {
+ \chemformula_nobreak:
+ \tl_if_eq:nnTF { #1 } { \chemformula_superscript:n }
+ { \__chemformula_superscript:n }
+ {
+ \tl_if_eq:nnTF { #1 } { \chemformula_subscript:n }
+ { \__chemformula_superscript:n }
+ {
+ \tl_set:Nn \l__chemformula_tmpc_tl { #1 }
+ \tl_if_in:nnT { #1 } { \chemformula_subscript:n }
+ { \tl_remove_all:Nn \l__chemformula_tmpc_tl { \chemformula_subscript:n } }
+ \tl_if_in:nnT { #1 } { \chemformula_superscript:n }
+ { \tl_remove_all:Nn \l__chemformula_tmpc_tl { \chemformula_superscript:n } }
+ \__chemformula_superscript:V \l__chemformula_tmpc_tl
+ }
+ }
+ }
+
+% handle superscripts
+\cs_new_protected:Npn \__chemformula_superscript:n #1
+ {
+ \tl_put_right:Nn \l__chemformula_superscript_tl { #1 }
+ \__chemformula_clean_superscript:
+ \peek_meaning:NF \chemformula_superscript:n
+ {
+ \peek_meaning:NF \chemformula_subscript:n
+ {
+ \__chemformula_measure_subscript:V \l__chemformula_subscript_tl
+ \__chemformula_measure_superscript:V \l__chemformula_superscript_tl
+ \__chemformula_use_sub_and_superscript:
+ }
+ }
+ }
+\cs_generate_variant:Nn \__chemformula_superscript:n { V }
+
+\cs_new_protected:Npn \__chemformula_clean_superscript:
+ {
+ \tl_replace_all:Nnn \l__chemformula_superscript_tl
+ { \chemformula_single_bond: } { \chemformula_minus: }
+ \tl_replace_all:Nnn \l__chemformula_superscript_tl
+ { - } { \chemformula_minus: }
+ \tl_replace_all:Nnn \l__chemformula_superscript_tl
+ { \chemformula_triple_bond: } { \chemformula_plus: }
+ \tl_replace_all:Nnn \l__chemformula_superscript_tl
+ { + } { \chemformula_plus: }
+ \tl_replace_all:Nnn \l__chemformula_superscript_tl
+ { \chemformula_adduct: } { \chemformula_radical_or_decimal: }
+ \bool_if:NTF \l__chemformula_kroegervink_bool
+ {
+ \tl_replace_all:Nnn \l__chemformula_superscript_tl
+ { ' } { \chemformula_kroegervink_negative: }
+ \tl_replace_all:Nnn \l__chemformula_superscript_tl
+ { \chemformula_adduct: } { . }
+ \tl_replace_all:Nnn \l__chemformula_superscript_tl
+ { \chemformula_star_adduct: } { * }
+ \tl_replace_all:Nnn \l__chemformula_superscript_tl
+ { \chemformula_radical_or_decimal: } { . }
+ \tl_replace_all:Nnn \l__chemformula_superscript_tl
+ { \chemformula_prime: } { \chemformula_kroegervink_negative: }
+ \tl_replace_all:Nnn \l__chemformula_superscript_tl
+ { * } { \chemformula_kroegervink_positive: }
+ \tl_replace_all:Nnn \l__chemformula_superscript_tl
+ { . } { \chemformula_kroegervink_positive: }
+ }
+ {
+ \tl_replace_all:Nnn \l__chemformula_superscript_tl
+ { \chemformula_star_adduct: } { * }
+ \tl_replace_all:Nnn \l__chemformula_superscript_tl
+ { . } { \chemformula_radical_or_decimal: }
+ \tl_replace_all:Nnn \l__chemformula_superscript_tl
+ { , } { \chemformula_decimal: }
+ }
+ }
+
+\cs_new_protected:Npn \__chemformula_superscript_raise:N #1
+ {
+ \hbox_set:Nn \l__chemformula_tmpa_box
+ { \c_math_toggle_token \scriptstyle Hg \c_math_toggle_token }
+ \hbox_set:Nn \l__chemformula_tmpb_box { Hg }
+ \dim_set:Nn #1
+ {
+ + \box_ht:N \l__chemformula_tmpb_box
+ - .5 \box_ht:N \l__chemformula_tmpa_box
+ + \l__chemformula_superscript_shift_additional_tl
+ }
+ \tex_raise:D #1
+ }
+
+\cs_new_protected:Npn \__chemformula_superscript_write:n #1
+ {
+ \group_begin:
+ \tl_set_eq:NN \chemformula_subscript:n \use:n
+ \tl_set_eq:NN \chemformula_superscript:n \use:n
+ \__chemformula_superscript_raise:N \l__chemformula_superscript_shift_dim
+ \hbox:n
+ {
+ \c_math_toggle_token
+ \scriptstyle
+ \bool_if:NTF \l__chemformula_kroegervink_bool
+ {
+ \prop_get:NoNTF \l__chemformula_kroegervink_prop
+ { #1 } \l__chemformula_tmpa_tl
+ { \tl_use:N \l__chemformula_tmpa_tl }
+ { \chemformula_charge_style:n { #1 } }
+ }
+ {
+ \prop_get:NoNTF \l__chemformula_charge_prop
+ { #1 } \l__chemformula_tmpa_tl
+ { \tl_use:N \l__chemformula_tmpa_tl }
+ { \chemformula_charge_style:n { #1 } }
+ }
+ \c_math_toggle_token
+ }
+ \group_end:
+ }
+\cs_generate_variant:Nn \__chemformula_superscript_write:n { V }
+
+\cs_new_protected:Npn \__chemformula_measure_superscript:n #1
+ {
+ \hbox_set:Nn \l__chemformula_tmpa_box
+ { \__chemformula_superscript_write:n { #1 } }
+ \dim_set:Nn \l__chemformula_superscript_dim
+ { -\box_wd:N \l__chemformula_tmpa_box }
+ \box_clear:N \l__chemformula_tmpa_box
+ }
+\cs_generate_variant:Nn \__chemformula_measure_superscript:n { V }
+
+% typeset both sub- and superscripts
+\cs_new_protected:Npn \__chemformula_use_sub_and_superscript:
+ {
+ \group_begin:
+ % No shift for excited state
+ \exp_args:No \tl_if_eq:nnT { \l__chemformula_superscript_tl } { * }
+ {
+ \bool_set_false:N \l__chemformula_charge_full_shift_bool
+ \dim_zero:N \l__chemformula_charge_shift_dim
+ }
+ % no shift for Kroeger Vink notation
+ \bool_if:NT \l__chemformula_kroegervink_bool
+ {
+ \bool_set_false:N \l__chemformula_charge_full_shift_bool
+ \dim_zero:N \l__chemformula_charge_shift_dim
+ }
+ % align to the right if isotope else to the left
+ \bool_if:NTF \l__chemformula_is_isotope_bool
+ {
+ \tl_if_blank:VF \l__chemformula_superscript_tl
+ {
+ \dim_compare:nT
+ { \l__chemformula_subscript_dim < \l__chemformula_superscript_dim }
+ {
+ \skip_horizontal:n { -\l__chemformula_subscript_dim }
+ \skip_horizontal:N \l__chemformula_superscript_dim
+ }
+ }
+ }
+ {
+ % add hshift to the superscript if there also is a subscript
+ \tl_if_blank:VF \l__chemformula_superscript_tl
+ {
+ \tl_if_blank:VF \l__chemformula_subscript_tl
+ {
+ \bool_if:NTF \l__chemformula_charge_full_shift_bool
+ { \skip_horizontal:n { -\l__chemformula_subscript_dim } }
+ { \skip_horizontal:N \l__chemformula_charge_shift_dim }
+ }
+ }
+ }
+ % typeset superscript
+ \tl_if_blank:VF \l__chemformula_superscript_tl
+ {
+ \__chemformula_superscript_write:V \l__chemformula_superscript_tl
+ % skip back for the subscript
+ \tl_if_blank:VF \l__chemformula_subscript_tl
+ {
+ \bool_if:NTF \l__chemformula_is_isotope_bool
+ { \skip_horizontal:N \l__chemformula_subscript_dim }
+ {
+ \skip_horizontal:N \l__chemformula_superscript_dim
+ \bool_if:NTF \l__chemformula_charge_full_shift_bool
+ { \skip_horizontal:N \l__chemformula_subscript_dim }
+ {
+ \skip_horizontal:n
+ { -\l__chemformula_charge_shift_dim }
+ }
+ }
+ }
+ }
+ % typeset subscript
+ \tl_if_blank:VF \l__chemformula_subscript_tl
+ { \__chemformula_subscript_write:V \l__chemformula_subscript_tl }
+ \bool_if:NF \l__chemformula_is_isotope_bool
+ {
+ \dim_zero:N \l__chemformula_tmpa_dim
+ \bool_if:NTF \l__chemformula_charge_full_shift_bool
+ {
+ \tl_if_blank:VF \l__chemformula_subscript_tl
+ { \dim_set:Nn \l__chemformula_tmpa_dim
+ { - \l__chemformula_superscript_dim } }
+ }
+ {
+ \tl_if_blank:VF \l__chemformula_superscript_tl
+ {
+ \tl_if_blank:VF \l__chemformula_subscript_tl
+ {
+ \dim_set:Nn \l__chemformula_tmpa_dim
+ {
+ \l__chemformula_charge_shift_dim
+ - \l__chemformula_superscript_dim
+ + \l__chemformula_subscript_dim
+ }
+ }
+ }
+ }
+ \dim_compare:nT { \l__chemformula_tmpa_dim > 0pt }
+ { \skip_horizontal:N \l__chemformula_tmpa_dim }
+ }
+ \group_end:
+ % clean up
+ \bool_set_false:N \l__chemformula_is_isotope_bool
+ \tl_clear:N \l__chemformula_subscript_tl
+ \tl_clear:N \l__chemformula_superscript_tl
+ }
+
+% --------------------------------------------------------------------------
+% read the input
+\cs_new_protected:Npn \chemformula_input:n #1
+ {
+ \__chemformula_save_catcodes:
+ \__chemformula_sanitize:Nn \l__chemformula_chemformula_tmpa_tl { #1 }
+ \chemformula_input_escape_text:V \l__chemformula_chemformula_tmpa_tl
+ \chemformula_input_escape_math:n { #1 }
+ \chemformula_input_stoich:n { #1 }
+ \__chemformula_clean_chemmacros:V \l__chemformula_chemformula_tmpa_tl
+ \chemformula_input_cmpd:VN
+ \l__chemformula_chemformula_tmpa_tl \l__chemformula_input_tl
+ \chemformula_input_arrow:n { #1 }
+ \chemformula_input_name:n { #1 }
+ \chemformula_input_plus:n { #1 }
+ \chemformula_input_up:n { #1 }
+ \chemformula_input_down:n { #1 }
+ }
+
+% --------------------------------------------------------------------------
+% set options for next compound:
+\cs_new_protected:Npn \chemformula_input_options:n #1
+ {
+ % \makeatother
+ \char_set_catcode_other:N \@
+ \tl_set_rescan:Nnn \l__chemformula_tmpa_tl
+ { \char_set_catcode_letter:N \@ }
+ { #1 }
+ \tl_if_in:VnTF \l__chemformula_tmpa_tl { @ }
+ {
+ \bool_set_true:N \l__chemformula_options_bool
+ \bool_set_true:N \l__chemformula_is_option_bool
+ \tl_remove_all:Nn \l__chemformula_tmpa_tl { @ }
+ \exp_last_unbraced:Nno
+ \tl_set:Nn \l__chemformula_internal_options_tl
+ { \l__chemformula_tmpa_tl }
+ }
+ { \bool_set_false:N \l__chemformula_is_option_bool }
+ }
+
+% --------------------------------------------------------------------------
+% input stoichiometric factors
+\cs_new:Npn \chemformula_decimal: { { \l__chemformula_decimal_output_tl } }
+
+\cs_new_protected:Npn \chemformula_input_stoich:n #1
+ {
+ \bool_set_true:N \l__chemformula_stoich_bool
+ % the factor consists only of a parenthesis or a decimal marcer:
+ \bool_set_true:N \l__chemformula_no_stoich_bool
+ \tl_map_inline:nn { #1 }
+ {
+ \prop_get:NnNF \l__chemformula_no_stoich_prop { ##1 } \l__chemformula_tmpa_tl
+ { \bool_set_false:N \l__chemformula_no_stoich_bool }
+ }
+ \bool_if:NF \l__chemformula_no_stoich_bool
+ {
+ \tl_map_inline:nn { #1 }
+ {
+ \prop_get:NnNTF \l__chemformula_stoich_prop { ##1 } \l__chemformula_tmpa_tl
+ {
+ \bool_if:NT \l__chemformula_stoich_bool
+ { \tl_put_right:NV \l__chemformula_stoich_tl \l__chemformula_tmpa_tl }
+ }
+ { \bool_set_false:N \l__chemformula_stoich_bool }
+ }
+ }
+ \bool_if:NTF \l__chemformula_stoich_bool
+ {
+ \tl_if_blank:VF \l__chemformula_stoich_tl
+ {
+ \tl_put_left:Nn \l__chemformula_stoich_tl { \q_mark }
+ \__chemformula_sanitize:NV
+ \l__chemformula_stoich_tl
+ \l__chemformula_stoich_tl
+ \__chemformula_print_stoich:V
+ \l__chemformula_stoich_tl
+ }
+ }
+ { \tl_clear:N \l__chemformula_stoich_tl }
+ }
+
+\cs_new:Npn \chemformula_bm:n #1 { #1 }
+
+\cs_new:Npn \__chemformula_print_stoich:n #1
+ { \chemformula_parse_stoich:n { #1 } }
+\cs_generate_variant:Nn \__chemformula_print_stoich:n { V }
+
+\cs_new_protected:Npn \chemformula_parse_stoich:n #1
+ { \__chemformula_parse_stoich:w #1 \q_nil }
+
+\NewDocumentCommand \chstoich { m }
+ { \chemformula_parse_stoich:n { #1 } }
+
+\cs_new:Npn \__chemformula_parse_stoich:w \q_mark #1 \q_nil
+ {
+ \__chemformula_bool_set_if_first_last:Nnnn
+ \l__chemformula_stoich_is_iupac_bool { #1 } { ( } { ) }
+ \bool_if:NTF \l__chemformula_stoich_is_iupac_bool
+ { \__chemformula_parse_stoich_iupac:n { #1 } }
+ { \__chemformula_parse_stoich_regular:n { #1 } }
+ }
+
+\DeclareInstance { xfrac } { chemformula-text-frac } { text }
+ {
+ slash-left-kern = -.15em ,
+ numerator-top-sep = 0pt ,
+ slash-right-kern = -.15em
+ }
+
+\cs_new:Npn \__chemformula_parse_stoich_regular:n #1
+ {
+ \tl_if_in:nnTF { #1 } { / }
+ { \__chemformula_parse_stoich_frac:n { #1 } }
+ { \__chemformula_parse_stoich_decimal:n { #1 } }
+ }
+
+\cs_new_protected:Npn \__chemformula_parse_stoich_decimal:n #1
+ {
+ % get head:
+ \tl_set:Nx \l__chemformula_tmpa_tl { \tl_head:n { #1 } }
+ \tl_set:Nn \l__chemformula_tmpb_tl { \chemformula_decimal: }
+ % check if stoich starts with decimal-marker and add leading 0 if so:
+ \tl_if_eq:NNTF \l__chemformula_tmpa_tl \l__chemformula_tmpb_tl
+ { \tl_put_right:Nn \l__chemformula_input_tl { 0#1 } }
+ { \tl_put_right:Nn \l__chemformula_input_tl { #1 } }
+ }
+
+\cs_new:Npn \__chemformula_parse_stoich_frac:n #1
+ {
+ \tl_if_in:nnTF { #1 } { _ }
+ { \__chemformula_parse_stoich_misc_frac:w #1 \q_nil }
+ { \__chemformula_parse_stoich_frac:w #1 \q_nil }
+ }
+
+\cs_new_protected:Npn \__chemformula_parse_stoich_frac:w #1/#2 \q_nil
+ {
+ \tl_put_right:Nn \l__chemformula_input_tl
+ { \__chemformula_frac:nn { #1 } { #2 } }
+ }
+
+\cs_new_protected:Npn \__chemformula_parse_stoich_misc_frac:w #1_#2/#3 \q_nil
+ {
+ \tl_put_right:Nn \l__chemformula_input_tl
+ { \__chemformula_misc_frac:nnn { #1 } { #2 } { #3 } }
+ }
+
+\cs_new_protected:Npn \__chemformula_parse_stoich_iupac:n #1
+ {
+ \bool_if:NTF \l__chemformula_stoich_parse_iupac_bool
+ { \__chemformula_parse_stoich_iupac:w #1 \q_nil }
+ { \tl_put_right:Nn \l__chemformula_input_tl { #1 } }
+ }
+
+\cs_new:Npn \__chemformula_parse_stoich_iupac:w (#1) \q_nil
+ {
+ \tl_put_right:Nn \l__chemformula_input_tl { ( }
+ \__chemformula_parse_stoich_regular:n { #1 }
+ \tl_put_right:Nn \l__chemformula_input_tl { ) }
+ }
+
+\cs_new_eq:NN \chemformula_math_frac:nn \frac
+
+\cs_new:Npn \__chemformula_frac:nn #1#2
+ {
+ \bool_if:NT \l__chemformula_xfrac_bool
+ { \sfrac[chemformula-text-frac]{#1}{#2} }
+ \bool_if:NT \l__chemformula_nicefrac_bool
+ { \nicefrac{#1}{#2} }
+ \bool_if:NT \l__chemformula_mathfrac_bool
+ {
+ \c_math_toggle_token
+ \chemformula_math_frac:nn { \text { #1 } } { \text { #2 } }
+ \c_math_toggle_token
+ }
+ }
+
+\cs_new:Npn \__chemformula_misc_frac:nnn #1#2#3
+ {
+ \bool_if:NT \l__chemformula_xfrac_bool
+ { #1\sfrac[chemformula-text-frac]{#2}{#3} }
+ \bool_if:NT \l__chemformula_nicefrac_bool
+ { #1\nicefrac{#2}{#3} }
+ \bool_if:NT \l__chemformula_mathfrac_bool
+ {
+ #1
+ \c_math_toggle_token
+ \chemformula_math_frac:nn { \text { #2 } } { \text { #3 } }
+ \c_math_toggle_token
+ }
+ }
+
+% --------------------------------------------------------------------------
+% input compounds
+\cs_new_protected:Npn \chemformula_input_cmpd:nN #1#2
+ {
+ \tl_if_blank:VTF \l__chemformula_stoich_tl
+ {
+ \tl_if_eq:nnT { #1 } { + }
+ { \bool_set_true:N \l__chemformula_is_plus_bool }
+ \tl_if_eq:nnT { #1 } { - }
+ { \bool_set_true:N \l__chemformula_is_plus_bool }
+ \tl_if_eq:nnT { #1 } { v }
+ { \bool_set_true:N \l__chemformula_is_down_bool }
+ \tl_if_eq:nnT { #1 } { ^ }
+ { \bool_set_true:N \l__chemformula_is_up_bool }
+ \__chemformula_detect_arrows:n { #1 }
+ \__chemformula_detect_name:n { #1 }
+ \chemformula_input_options:n { #1 }
+ \bool_if:NT \l__chemformula_is_option_bool
+ {
+ \tl_put_right:Nn #2
+ {
+ \group_begin:
+ \keys_set:nV
+ { chemmacros / chemformula }
+ \l__chemformula_internal_options_tl
+ }
+ }
+ \bool_if:nT
+ {
+ !\l__chemformula_is_option_bool &&
+ !\l__chemformula_is_plus_bool &&
+ !\l__chemformula_is_down_bool &&
+ !\l__chemformula_is_up_bool &&
+ !\l__chemformula_is_arrow_bool &&
+ !\l__chemformula_is_name_bool &&
+ !\l__chemformula_first_last_text_bool &&
+ !\l__chemformula_first_last_math_bool
+ }
+ {
+ \__chemformula_handle_sub_and_superscripts:nN { #1 } #2
+ \bool_if:NT \l__chemformula_options_bool
+ {
+ \tl_put_right:Nn #2
+ {
+ \group_end:
+ \tl_clear:N \l__chemformula_internal_options_tl
+ }
+ \bool_set_false:N \l__chemformula_options_bool
+ }
+ }
+ }
+ {
+ \tl_put_right:Nn #2
+ { \chemformula_skip_nobreak:N \l__chemformula_stoich_space_skip }
+ \tl_clear:N \l__chemformula_stoich_tl
+ }
+ }
+\cs_generate_variant:Nn \chemformula_input_cmpd:nN { V }
+
+\cs_new_protected:Npn \chemformula_font_inner:
+ {
+ \bool_if:NT \l__chemformula_fss_bool
+ {
+ \bool_if:NT \l__chemformula_fss_family_bool
+ { \fontfamily { \l__chemformula_font_family_tl } }
+ \bool_if:NT \l__chemformula_fss_series_bool
+ { \fontseries { \l__chemformula_font_series_tl } }
+ \bool_if:NT \l__chemformula_fss_shape_bool
+ { \fontshape { \l__chemformula_font_shape_tl } }
+ \selectfont
+ }
+ \bool_if:NT \l__chemformula_fontspec_bool
+ { \chemformula_font: }
+ \tl_use:N \l__chemformula_format_tl
+ \exp_args:No \tl_if_eq:nnTF { \f@series } { bx }
+ { \cs_set_eq:NN \chemformula_bm:n \bm }
+ { \cs_set:Nn \chemformula_bm:n { ##1 } }
+ }
+
+\cs_new:Npn \chemformula_font: {}
+\cs_new:Npn \__chemformula_fontspec:n #1
+ {
+ \tl_if_in:nnTF { #1 } { [ }
+ { \__chemformula_fontspec_aux:w #1 \q_stop }
+ { \__chemformula_fontspec_aux:w [] #1 \q_stop }
+ }
+
+\cs_new:Npn \__chemformula_fontspec_aux:w [#1]#2 \q_stop
+ { \newfontfamily \chemformula_font: [ #1 ] { #2 } }
+
+\cs_new_protected:Npn \__chemformula_save_catcodes:
+ {
+ \cs_gset_protected:Npx \__chemformula_restore:
+ {
+ \char_set_catcode:nn { 95 } { \char_value_catcode:n { 95 } }% _
+ \char_set_catcode:nn { 58 } { \char_value_catcode:n { 58 } }% :
+ \char_set_catcode:nn { 94 } { \char_value_catcode:n { 94 } }% ^
+ \char_set_catcode:nn { 123 } { \char_value_catcode:n { 123 } }% {
+ \char_set_catcode:nn { 125 } { \char_value_catcode:n { 125 } }% }
+ \char_set_catcode:nn { 35 } { \char_value_catcode:n { 35 } }% #
+ \char_set_catcode:nn { 33 } { \char_value_catcode:n { 33 } }% !
+ \char_set_catcode:nn { 34 } { \char_value_catcode:n { 34 } }% "
+ \char_set_catcode:nn { 60 } { \char_value_catcode:n { 60 } }% <
+ \char_set_catcode:nn { 62 } { \char_value_catcode:n { 62 } }% >
+ }
+ }
+
+\cs_new_protected:Npn \__chemformula_sanitize:Nn #1#2
+ {
+ \tl_set_rescan:Nnn #1
+ {
+ % expl3 catcodes:
+ \char_set_catcode_letter:N \_
+ \char_set_catcode_letter:N \:
+ % I've forgotten why I put this here:
+ \char_set_catcode_math_superscript:N \^
+ % disable some of the specials (needed for sub- and superscripts):
+ \char_set_catcode_letter:N \{
+ \char_set_catcode_letter:N \}
+ % this one seems not necessary any more:
+ % \char_set_catcode_letter:N \\
+ \char_set_catcode_letter:N \#
+ % make the naming work with babel languages like French that make
+ % ! active:
+ \char_set_catcode_other:N \!
+ % make the naming work with babel languages like Spanish that make
+ % < and > active:
+ \char_set_catcode_other:N \>
+ \char_set_catcode_other:N \<
+ % ensure " is other:
+ \char_set_catcode_other:N \"
+ }
+ { #2 }
+ }
+\cs_generate_variant:Nn \__chemformula_sanitize:Nn { NV }
+
+\cs_new_protected:Npn \__chemformula_prepare_output:N #1
+ {
+ \tl_set_rescan:NnV #1
+ {
+ \__chemformula_restore:
+ \ExplSyntaxOn
+ \makeatletter
+ }
+ #1
+ }
+
+\cs_new_protected:Npn \__chemformula_reset:Nn #1#2
+ { \tl_set_rescan:Nnn #1 { \__chemformula_restore: } { #2 } }
+\cs_generate_variant:Nn \__chemformula_reset:Nn { NV }
+
+\cs_new_protected:Npn \__chemformula_handle_sub_and_superscripts:nN #1#2
+ {
+ \__chemformula_sanitize:Nn \l__chemformula_tmpa_tl { #1 }
+ % let's see if the compound starts with a sub- or superscript:
+ \tl_if_in:xnT { \tl_head:V \l__chemformula_tmpa_tl } { ^ }
+ {
+ \tl_put_left:Nn \l__chemformula_tmpa_tl
+ { \bool_set_true:N \l__chemformula_is_isotope_bool }
+ }
+ \tl_if_in:xnT { \tl_head:V \l__chemformula_tmpa_tl } { _ }
+ {
+ \tl_put_left:Nn \l__chemformula_tmpa_tl
+ { \bool_set_true:N \l__chemformula_is_isotope_bool }
+ }
+ \exp_args:NNx \prop_if_in:NnT \l__chemformula_numbers_prop
+ { \tl_head:V \l__chemformula_tmpa_tl }
+ {
+ \tl_put_left:Nn \l__chemformula_tmpa_tl
+ { \bool_set_true:N \l__chemformula_is_isotope_bool }
+ }
+ \tl_if_in:VnT \l__chemformula_tmpa_tl { ^ }
+ {
+ \tl_replace_all:Nnn \l__chemformula_tmpa_tl { ^ }
+ { \chemformula_superscript:n }
+ }
+ \tl_if_in:VnT \l__chemformula_tmpa_tl { _ }
+ {
+ \tl_replace_all:Nnn \l__chemformula_tmpa_tl { _ }
+ { \chemformula_subscript:n }
+ }
+ \int_zero:N \l__chemformula_count_tokens_int
+ \tl_map_inline:Nn \l__chemformula_tmpa_tl
+ {
+ \int_incr:N \l__chemformula_count_tokens_int
+ \int_compare:nTF
+ { \l__chemformula_count_tokens_int = \tl_count:N \l__chemformula_tmpa_tl }
+ {
+ \tl_if_eq:nnTF { ##1 } { + }
+ {
+ \tl_put_right:Nn #2
+ { \chemformula_superscript:n { \chemformula_plus: } }
+ }
+ {
+ \tl_if_eq:nnTF { ##1 } { - }
+ {
+ \tl_put_right:Nn #2
+ { \chemformula_superscript:n { \chemformula_minus: } }
+ }
+ {
+ \prop_get:NnNTF \l__chemformula_cmpd_prop { ##1 } \l__chemformula_tmpb_tl
+ { \tl_put_right:NV #2 \l__chemformula_tmpb_tl }
+ { \tl_put_right:Nn #2 { ##1 } }
+ }
+ }
+ }
+ {
+ \prop_get:NnNTF \l__chemformula_cmpd_prop { ##1 } \l__chemformula_tmpb_tl
+ { \tl_put_right:NV #2 \l__chemformula_tmpb_tl }
+ { \tl_put_right:Nn #2 { ##1 } }
+ }
+ }
+ \bool_if:NT \l__chemformula_kroegervink_bool
+ {
+ \tl_replace_all:Nnn #2
+ { \chemformula_prime: }
+ { \chemformula_superscript:n { \chemformula_prime: } }
+ }
+ }
+
+% --------------------------------------------------------------------------
+% clean up chemmacros commands:
+\cs_new_protected:Npn \__chemformula_clean_chemmacros:n #1
+ {
+ \cs_set:Nn \chemmacros_text:n
+ { \mode_if_math:TF { \text { ##1 } } { ##1 } }
+ \cs_set:Npn \chemmacros_xspace: {}
+ }
+\cs_generate_variant:Nn \__chemformula_clean_chemmacros:n { V }
+
+% --------------------------------------------------------------------------
+% input "and" sign
+\cs_new_protected:Npn \chemformula_input_plus:n #1
+ {
+ \tl_if_eq:nnT { #1 } { + }
+ {
+ \tl_put_right:Nn \l__chemformula_input_tl
+ {
+ \chemformula_skip_nobreak:N \l__chemformula_plus_space_skip
+ +
+ \chemformula_skip_nobreak_penalty:Nn
+ \l__chemformula_plus_space_skip
+ { \l__chemformula_plus_penalty_tl }
+ }
+ }
+ \tl_if_eq:nnT { #1 } { - }
+ {
+ \tl_put_right:Nn \l__chemformula_input_tl
+ {
+ \chemformula_skip_nobreak:N \l__chemformula_plus_space_skip
+ \c_math_toggle_token - \c_math_toggle_token
+ \chemformula_skip_nobreak_penalty:Nn
+ \l__chemformula_plus_space_skip
+ { \l__chemformula_plus_penalty_tl }
+ }
+ }
+ \bool_set_false:N \l__chemformula_is_plus_bool
+ }
+
+% --------------------------------------------------------------------------
+% input escaping gas
+\cs_new_protected:Npn \chemformula_input_up:n #1
+ {
+ \group_begin:
+ % ensure ^ has catcode 7
+ % (else chemmacros wouldn't work with e.g. `breqn')
+ \__chemformula_sanitize:Nn \g__chemformula_input_up_tl { #1 }
+ \char_set_catcode_math_superscript:N \^
+ \__chemformula_input_up:V \g__chemformula_input_up_tl
+ }
+
+\cs_new_protected:Npn \__chemformula_input_up:n #1
+ {
+ \tl_gclear:N \g__chemformula_input_up_tl
+ \tl_if_eq:nnT { #1 } { ^ }
+ {
+ \tl_gset:Nn \g__chemformula_input_up_tl
+ { \c_math_toggle_token \uparrow \c_math_toggle_token }
+ }
+ \group_end:
+ \tl_put_right:NV \l__chemformula_input_tl \g__chemformula_input_up_tl
+ \bool_set_false:N \l__chemformula_is_up_bool
+ }
+\cs_generate_variant:Nn \__chemformula_input_up:n { V }
+
+% --------------------------------------------------------------------------
+% input precipitate
+\cs_new_protected:Npn \chemformula_input_down:n #1
+ {
+ \tl_if_eq:nnT { #1 } { v }
+ {
+ \tl_put_right:Nn \l__chemformula_input_tl
+ { \c_math_toggle_token \downarrow \c_math_toggle_token }
+ }
+ \bool_set_false:N \l__chemformula_is_down_bool
+ }
+
+% --------------------------------------------------------------------------
+% input arrow
+\cs_new_protected:Npn \chemformula_input_arrow:n #1
+ {
+ \bool_if:nT
+ {
+ \l__chemformula_is_arrow_bool &&
+ !\l__chemformula_first_last_text_bool &&
+ !\l__chemformula_first_last_math_bool
+ }
+ {
+ \__chemformula_generate_arrows:Nn \l__chemformula_arrow_tmp_tl { #1 }
+ \tl_put_right:NV \l__chemformula_input_tl \l__chemformula_arrow_tmp_tl
+ }
+ \bool_set_false:N \l__chemformula_is_arrow_bool
+ }
+\cs_generate_variant:Nn \chemformula_input_arrow:n { o,V }
+
+% --------------------------------------------------------------------------
+% input compound name
+\cs_new_protected:Npn \chemformula_input_name:n #1
+ {
+ \bool_if:nT
+ {
+ \l__chemformula_is_name_bool &&
+ !\l__chemformula_first_last_text_bool &&
+ !\l__chemformula_first_last_math_bool
+ }
+ {
+ \__chemformula_generate_name:Nn \l__chemformula_name_tmp_tl { #1 }
+ \tl_put_right:NV \l__chemformula_input_tl \l__chemformula_name_tmp_tl
+ }
+ \bool_set_false:N \l__chemformula_is_name_bool
+ }
+
+% --------------------------------------------------------------------------
+% input escaped text
+% #1: <bool> #2: <tl> #3: <first> #4: <last>
+\cs_new_protected:Npn \__chemformula_bool_set_if_first_last:Nnnn #1#2#3#4
+ {
+ \int_zero:N \l__chemformula_tmpa_int
+ \int_zero:N \l__chemformula_tmpb_int
+ \int_set:Nn \l__chemformula_tmpa_int { \tl_count:n { #2 } }
+ \tl_map_inline:nn { #2 }
+ {
+ \int_incr:N \l__chemformula_tmpb_int
+ \int_compare:nT { \l__chemformula_tmpb_int = 1 }
+ {
+ \tl_if_eq:nnT { ##1 } { #3 }
+ { \bool_set_true:N #1 }
+ }
+ \int_compare:nT { \l__chemformula_tmpb_int = \l__chemformula_tmpa_int }
+ {
+ \tl_if_eq:nnF { ##1 } { #4 }
+ { \bool_set_false:N #1 }
+ }
+ }
+ }
+
+\cs_new_protected:Npn \chemformula_input_escape_text:n #1
+ {
+ \__chemformula_first_last_text:n { #1 }
+ \bool_if:NT \l__chemformula_first_last_double_bool
+ {
+ \bool_set_true:N \l__chemformula_first_last_text_bool
+ \__chemformula_read_escape_double:w #1 \q_nil
+ }
+ \bool_if:NT \l__chemformula_first_last_single_bool
+ {
+ \bool_set_true:N \l__chemformula_first_last_text_bool
+ \__chemformula_read_escape_single:w #1 \q_nil
+ }
+ }
+\cs_generate_variant:Nn \chemformula_input_escape_text:n { V }
+
+\cs_new_protected:Npn \__chemformula_read_escape_text:n #1
+ {
+ \tl_set_rescan:Nnn \l__chemformula_tmpa_tl
+ {
+ \char_set_catcode_letter:N \_
+ \char_set_catcode_other:N \:
+
+ }
+ { #1 }
+ \tl_replace_all:Nnn \l__chemformula_tmpa_tl
+ { \_ } { chemformulaplaceholder }
+ \tl_replace_all:Nnn \l__chemformula_tmpa_tl
+ { _ } { \sb }
+ \tl_replace_all:Nnn \l__chemformula_tmpa_tl
+ { chemformulaplaceholder } { \_ }
+ % TODO: waum ist das auskommentiert
+ % \__chemformula_reset:NV \l__chemformula_tmpa_tl \l__chemformula_tmpa_tl
+ \tl_put_right:NV \l__chemformula_input_tl \l__chemformula_tmpa_tl
+ }
+
+\cs_new:Npn \__chemformula_read_escape_double:w "#1" \q_nil
+ { \__chemformula_read_escape_text:n { #1 } }
+
+\cs_new:Npn \__chemformula_read_escape_single:w '#1' \q_nil
+ { \__chemformula_read_escape_text:n { #1 } }
+
+\cs_new_protected:Npn \__chemformula_first_last_text:n #1
+ {
+ \bool_set_false:N \l__chemformula_first_last_double_bool
+ \bool_set_false:N \l__chemformula_first_last_single_bool
+ \bool_set_false:N \l__chemformula_first_last_text_bool
+ \__chemformula_bool_set_if_first_last:Nnnn
+ \l__chemformula_first_last_double_bool
+ { #1 }
+ { " } { " }
+ \bool_if:NF \l__chemformula_first_last_double_bool
+ {
+ \__chemformula_bool_set_if_first_last:Nnnn
+ \l__chemformula_first_last_single_bool
+ { #1 }
+ { ' } { ' }
+ }
+ }
+
+% --------------------------------------------------------------------------
+% input escaped math
+\cs_new_protected:Npn \chemformula_input_escape_math:n #1
+ {
+ \__chemformula_first_last_math:n { #1 }
+ \bool_if:NT \l__chemformula_first_last_dollar_bool
+ {
+ \bool_set_true:N \l__chemformula_first_last_math_bool
+ \__chemformula_read_escape_dollar:w #1 \q_nil
+ }
+ \bool_if:NT \l__chemformula_first_last_mathbraces_bool
+ {
+ \bool_set_true:N \l__chemformula_first_last_math_bool
+ \__chemformula_read_escape_mathbraces:w #1 \q_nil
+ }
+ }
+
+\cs_new_protected:Npn \__chemformula_read_escape_math:n #1
+ {
+ \tl_set_rescan:Nnn \l__chemformula_tmpa_tl
+ {
+ \char_set_catcode_letter:N \_
+ \char_set_catcode_letter:N \:
+ }
+ { \c_math_toggle_token #1 \c_math_toggle_token }
+ \tl_replace_all:Nnn \l__chemformula_tmpa_tl
+ { \_ } { chemformulaplaceholder }
+ \tl_replace_all:Nnn \l__chemformula_tmpa_tl
+ { _ } { \sb }
+ \tl_replace_all:Nnn \l__chemformula_tmpa_tl
+ { chemformulaplaceholder } { \_ }
+ % \__chemformula_reset:NV \l__chemformula_tmpa_tl \l__chemformula_tmpa_tl
+ \tl_put_right:NV \l__chemformula_input_tl \l__chemformula_tmpa_tl
+ \tl_put_right:Nn \l__chemformula_input_tl
+ { \chemformula_skip_nobreak:N \l__chemformula_math_space_skip }
+ }
+
+\cs_new:Npn \__chemformula_read_escape_dollar:w $#1$ \q_nil
+ { \__chemformula_read_escape_math:n { #1 } }
+
+\cs_new:Npn \__chemformula_read_escape_mathbraces:w \(#1\) \q_nil
+ { \__chemformula_read_escape_math:n { #1 } }
+
+\cs_new_protected:Npn \__chemformula_first_last_math:n #1
+ {
+ \bool_set_false:N \l__chemformula_first_last_math_bool
+ \bool_set_false:N \l__chemformula_first_last_dollar_bool
+ \bool_set_false:N \l__chemformula_first_last_mathbraces_bool
+ \__chemformula_bool_set_if_first_last:Nnnn
+ \l__chemformula_first_last_dollar_bool
+ { #1 }
+ { $ } { $ }
+ \bool_if:NF \l__chemformula_first_last_dollar_bool
+ {
+ \__chemformula_bool_set_if_first_last:Nnnn
+ \l__chemformula_first_last_mathbraces_bool
+ { #1 }
+ { \( } { \) }
+ }
+ }
+
+% --------------------------------------------------------------------------
+% customization of output other than arrows
+\keys_define:nn { chemmacros / chemformula }
+ {
+ circled .choice: ,
+ circled / none .code:n =
+ { \bool_set_false:N \l__chemformula_formal_charges_bool } ,
+ circled / formal .code:n =
+ { \bool_set_false:N \l__chemformula_formal_charges_bool } ,
+ circled / all .code:n =
+ { \bool_set_true:N \l__chemformula_formal_charges_bool } ,
+ circled .default:n = all ,
+ circletype .choice: ,
+ circletype / math .code:n =
+ { \bool_set_false:N \l__chemformula_formal_chem_bool } ,
+ circletype / chem .code:n =
+ { \bool_set_true:N \l__chemformula_formal_chem_bool } ,
+ circletype .default:n = chem ,
+ charge-hshift .code:n =
+ \tl_if_eq:nnTF { #1 } { full }
+ { \bool_set_true:N \l__chemformula_charge_full_shift_bool }
+ {
+ \bool_set_false:N \l__chemformula_charge_full_shift_bool
+ \dim_set:Nn \l__chemformula_charge_shift_dim { #1 }
+ } ,
+ charge-hshift .default:n = .25em ,
+ charge-vshift .tl_set:N =
+ \l__chemformula_superscript_shift_additional_tl ,
+ charge-style .choice: ,
+ charge-style / text .code:n =
+ \bool_set_false:N \l__chemformula_charge_style_math_bool ,
+ charge-style / math .code:n =
+ \bool_set_true:N \l__chemformula_charge_style_math_bool ,
+ subscript-vshift .tl_set:N =
+ \l__chemformula_subscript_shift_additional_tl ,
+ subscript-vshift .default:n = 0pt ,
+ subscript-style .choice: ,
+ subscript-style / text .code:n =
+ \bool_set_false:N \l__chemformula_number_style_math_bool ,
+ subscript-style / math .code:n =
+ \bool_set_true:N \l__chemformula_number_style_math_bool ,
+ decimal-marker .tl_set:N = \l__chemformula_decimal_output_tl ,
+ frac-style .choice: ,
+ frac-style / math .code:n =
+ \bool_set_false:N \l__chemformula_xfrac_bool
+ \bool_set_false:N \l__chemformula_nicefrac_bool
+ \bool_set_true:N \l__chemformula_mathfrac_bool ,
+ frac-style / xfrac .code:n =
+ \bool_set_true:N \l__chemformula_xfrac_bool
+ \bool_set_false:N \l__chemformula_nicefrac_bool
+ \bool_set_false:N \l__chemformula_mathfrac_bool ,
+ frac-style / nicefrac .code:n =
+ \bool_set_false:N \l__chemformula_xfrac_bool
+ \bool_set_true:N \l__chemformula_nicefrac_bool
+ \bool_set_false:N \l__chemformula_mathfrac_bool ,
+ frac-math-cmd .code:n =
+ { \cs_set_eq:NN \chemformula_math_frac:nn #1 } ,
+ stoich-paren-parse .bool_set:N = \l__chemformula_stoich_parse_iupac_bool ,
+ stoich-space .skip_set:N = \l__chemformula_stoich_space_skip ,
+ stoich-print .code:n =
+ \cs_set_eq:NN \chemformula_print_stoich:n #1 ,
+ adduct-space .dim_set:N = \l__chemformula_adduct_space_dim ,
+ plus-space .skip_set:N = \l__chemformula_plus_space_skip ,
+ plus-penalty .tl_set:N = \l__chemformula_plus_penalty_tl ,
+ math-space .skip_set:N = \l__chemformula_math_space_skip ,
+ name-format .tl_set:N = \l__chemformula_name_format_tl ,
+ name-width .code:n =
+ {
+ \tl_if_eq:nnTF { #1 } { auto }
+ { \bool_set_false:N \l__chemformula_name_width_bool }
+ {
+ \bool_set_true:N \l__chemformula_name_width_bool
+ \dim_set:Nn \l__chemformula_name_dim { #1 }
+ }
+ } ,
+ bond-length .dim_set:N = \l__chemformula_bond_dim ,
+ bond-offset .dim_set:N = \l__chemformula_bond_space_dim ,
+ bond-style .code:n =
+ \tikzset { chembond/.style={Butt~Cap-Butt~Cap,#1} } ,
+ bond-penalty .tl_set:N = \l__chemformula_bond_penalty_tl ,
+ font-family .code:n =
+ \bool_set_true:N \l__chemformula_fss_bool
+ \bool_set_false:N \l__chemformula_fontspec_bool
+ \bool_set_true:N \l__chemformula_fss_family_bool
+ \tl_set:Nn \l__chemformula_font_family_tl { #1 } ,
+ font-series .code:n =
+ \bool_set_true:N \l__chemformula_fss_bool
+ \bool_set_false:N \l__chemformula_fontspec_bool
+ \bool_set_true:N \l__chemformula_fss_series_bool
+ \tl_set:Nn \l__chemformula_font_series_tl { #1 } ,
+ font-shape .code:n =
+ \bool_set_true:N \l__chemformula_fss_bool
+ \bool_set_false:N \l__chemformula_fontspec_bool
+ \bool_set_true:N \l__chemformula_fss_shape_bool
+ \tl_set:Nn \l__chemformula_font_shape_tl { #1 } ,
+ font-spec .code:n =
+ \bool_set_false:N \l__chemformula_fss_bool
+ \bool_set_true:N \l__chemformula_fontspec_bool
+ \__chemformula_fontspec:n { #1 } ,
+ format .code:n =
+ \bool_set_false:N \l__chemformula_fss_bool
+ \bool_set_false:N \l__chemformula_fontspec_bool
+ \tl_set:Nn \l__chemformula_format_tl { #1 }
+ }
+
+% --------------------------------------------------------------------------
+% \chlewis[opions]{el spec}{atom}
+
+\keys_define:nn { chemmacros / chemformula }
+ {
+ lewis-default .tl_set:N = \l__chemformula_elspec_default_type_tl ,
+ lewis-distance .dim_set:N = \l__chemformula_elspec_pair_distance_dim ,
+ lewis-line-length .dim_set:N = \l__chemformula_elspec_pair_line_length_dim ,
+ lewis-line-width .dim_set:N = \l__chemformula_elspec_pair_width_dim ,
+ lewis-offset .tl_set:N = \l__chemformula_elspec_radius_tl
+ }
+
+% #1: options
+% #2- el spec
+% #3: atom
+\cs_new_protected:Npn \chemformula_lewis:nnn #1#2#3
+ {
+ \group_begin:
+ \keys_set:nn { chemmacros / chemformula } { #1 }
+ \int_gincr:N \g__chemformula_lewis_int
+ \chemformula_get_lewis_sequence:n { #2 }
+ \chemformula_tikz:nn { baseline }
+ {
+ \chemformula_node:nxn { anchor=base , inner~sep=0pt }
+ { chlewis-\int_use:N \g__chemformula_lewis_int }
+ {
+ \bool_if:NTF \l_chemformula_inside_ch_bool
+ { #3 }
+ { \chemformula_chcpd:nn {} { #3 } }
+ }
+ \seq_map_inline:Nn \l__chemformula_tmpa_seq
+ { \chemformula_lewis_get_angle_and_spec:n { ##1 } }
+ }
+ \group_end:
+ }
+
+\cs_new_protected:Npn \chemformula_get_lewis_sequence:n #1
+ {
+ \tl_set:Nn \l__chemformula_tmpa_tl { #1 }
+ \tl_replace_all:Nnn \l__chemformula_tmpa_tl { : } { \scan_stop: : , }
+ \tl_replace_all:NVn \l__chemformula_tmpa_tl \c_chemformula_colon_tl
+ { \scan_stop: : , }
+ \tl_replace_all:Nnn \l__chemformula_tmpa_tl { . } { \scan_stop: . , }
+ \tl_replace_all:Nnn \l__chemformula_tmpa_tl { | } { \scan_stop: | , }
+ \tl_replace_all:Nnn \l__chemformula_tmpa_tl { o } { \scan_stop: o , }
+ \seq_set_split:NnV \l__chemformula_tmpa_seq { , } \l__chemformula_tmpa_tl
+ }
+\cs_generate_variant:Nn \tl_replace_all:Nnn { NV }
+
+\cs_new:Npn \chemformula_lewis_get_angle_and_spec:n #1
+ { \__chemformula_lewis_get_angle_and_spec:w #1 \scan_stop: \scan_stop: \q_stop }
+
+\cs_new_protected:Npn
+ \__chemformula_lewis_get_angle_and_spec:w #1 \scan_stop: #2 \scan_stop: #3 \q_stop
+ {
+ \tl_if_blank:nF { #1 }
+ {
+ \tl_set:Nn \l__chemformula_elspec_angle_tl { #1 }
+ \tl_if_blank:nTF { #2 }
+ {
+ \tl_set_eq:NN
+ \l__chemformula_elspec_type_tl
+ \l__chemformula_elspec_default_type_tl
+ }
+ { \tl_set:Nn \l__chemformula_elspec_type_tl { #2 } }
+ \__chemformula_lewis_set_elspec_type:V \l__chemformula_elspec_type_tl
+ }
+ }
+
+\cs_new_protected:Npn \__chemformula_lewis_set_elspec_type:n #1
+ {
+ \prop_get:NnNT \l__chemformula_lewis_elspec_types_prop { #1 }
+ \l__chemformula_tmpa_tl
+ { \tl_use:N \l__chemformula_tmpa_tl }
+ }
+\cs_generate_variant:Nn \__chemformula_lewis_set_elspec_type:n { V }
+
+\prop_put:Nnn \l__chemformula_lewis_elspec_types_prop { | }
+ { \__chemformula_lewis_elspec_pair_line: }
+\prop_put:Nnn \l__chemformula_lewis_elspec_types_prop { : }
+ { \__chemformula_lewis_elspec_pair_dots: }
+\prop_put:Nnn \l__chemformula_lewis_elspec_types_prop { . }
+ { \__chemformula_lewis_elspec_single: }
+\prop_put:Nnn \l__chemformula_lewis_elspec_types_prop { o }
+ { \__chemformula_lewis_elspec_empty: }
+\prop_put:Nnn \l__chemformula_lewis_elspec_types_prop { pair }
+ { \__chemformula_lewis_elspec_pair_dots: }
+\prop_put:Nnn \l__chemformula_lewis_elspec_types_prop { pair~(dotted) }
+ { \__chemformula_lewis_elspec_pair_dots: }
+\prop_put:Nnn \l__chemformula_lewis_elspec_types_prop { pair~(line) }
+ { \__chemformula_lewis_elspec_pair_line: }
+\prop_put:Nnn \l__chemformula_lewis_elspec_types_prop { single }
+ { \__chemformula_lewis_elspec_single: }
+\prop_put:Nnn \l__chemformula_lewis_elspec_types_prop { empty }
+ { \__chemformula_lewis_elspec_empty: }
+
+\cs_new_protected:Npn \__chemformula_lewis_elspec_pair_dots:
+ {
+ \chemformula_draw:nn
+ {
+ fill,
+ inner~sep=0pt,
+ outer~sep=0pt
+ }
+ {
+ (node~cs \c_chemformula_colon_tl
+ name = chlewis-\int_use:N \g__chemformula_lewis_int ,
+ angle = \l__chemformula_elspec_angle_tl
+ )
+ ++
+ (
+ \l__chemformula_elspec_angle_tl
+ \c_chemformula_colon_tl
+ \l__chemformula_elspec_radius_tl
+ )
+ ++
+ (
+ \l__chemformula_elspec_angle_tl +90
+ \c_chemformula_colon_tl
+ .5\l__chemformula_elspec_pair_distance_dim
+ )
+ circle (\l__chemformula_radical_radius_dim)
+ ++
+ (
+ \l__chemformula_elspec_angle_tl -90
+ \c_chemformula_colon_tl
+ \l__chemformula_elspec_pair_distance_dim
+ )
+ circle (\l__chemformula_radical_radius_dim)
+ }
+ }
+
+\cs_new_protected:Npn \__chemformula_lewis_elspec_pair_line:
+ {
+ \chemformula_draw:nn
+ { line~width = \l__chemformula_elspec_pair_width_dim }
+ {
+ (node~cs \c_chemformula_colon_tl
+ name = chlewis-\int_use:N \g__chemformula_lewis_int ,
+ angle = \l__chemformula_elspec_angle_tl
+ )
+ ++
+ (
+ \l__chemformula_elspec_angle_tl
+ \c_chemformula_colon_tl
+ \l__chemformula_elspec_radius_tl
+ )
+ ++
+ (
+ \l__chemformula_elspec_angle_tl +90
+ \c_chemformula_colon_tl
+ .5\l__chemformula_elspec_pair_line_length_dim
+ )
+ --
+ ++
+ (
+ \l__chemformula_elspec_angle_tl -90
+ \c_chemformula_colon_tl
+ \l__chemformula_elspec_pair_line_length_dim
+ )
+ }
+ }
+
+\cs_new_protected:Npn \__chemformula_lewis_elspec_single:
+ {
+ \chemformula_draw:nn
+ {
+ fill,
+ inner~sep=0pt,
+ outer~sep=0pt
+ }
+ {
+ (node~cs \c_chemformula_colon_tl
+ name = chlewis-\int_use:N \g__chemformula_lewis_int ,
+ angle = \l__chemformula_elspec_angle_tl
+ )
+ ++
+ (
+ \l__chemformula_elspec_angle_tl
+ \c_chemformula_colon_tl
+ \l__chemformula_elspec_radius_tl
+ )
+ circle (\l__chemformula_radical_radius_dim)
+ }
+ }
+
+\cs_new_protected:Npn \__chemformula_lewis_elspec_empty:
+ {
+ \chemformula_draw:nn { }
+ {
+ (node~cs \c_chemformula_colon_tl
+ name = chlewis-\int_use:N \g__chemformula_lewis_int ,
+ angle = \l__chemformula_elspec_angle_tl
+ )
+ ++
+ (
+ \l__chemformula_elspec_angle_tl
+ \c_chemformula_colon_tl
+ \l__chemformula_elspec_radius_tl
+ )
+ ++
+ (
+ \l__chemformula_elspec_angle_tl +90
+ \c_chemformula_colon_tl
+ .5\l__chemformula_elspec_pair_line_length_dim
+ )
+ coordinate (chlewis-tmp1)
+ ++
+ (
+ \l__chemformula_elspec_angle_tl -90
+ \c_chemformula_colon_tl
+ \l__chemformula_elspec_pair_line_length_dim
+ )
+ coordinate (chlewis-tmp2)
+ ++
+ (
+ \l__chemformula_elspec_angle_tl
+ \c_chemformula_colon_tl
+ .25\l__chemformula_elspec_pair_line_length_dim
+ )
+ coordinate (chlewis-tmp3)
+ ++
+ (
+ \l__chemformula_elspec_angle_tl +90
+ \c_chemformula_colon_tl
+ \l__chemformula_elspec_pair_line_length_dim
+ )
+ coordinate (chlewis-tmp4)
+ (chlewis-tmp1) -- (chlewis-tmp2) --
+ (chlewis-tmp3) -- (chlewis-tmp4) --
+ cycle
+ }
+ }
+
+\NewDocumentCommand\chlewis{O{}mm}
+ { \chemformula_lewis:nnn { #1 } { #2 } { #3 } }
+
+% --------------------------------------------------------------------------
+
+\NewDocumentCommand \setchemformula { m }
+ { \keys_set:nn { chemmacros / chemformula } { #1 } }
+
+\setchemformula{
+ bond-style = {} ,
+ arrow-style = {}
+}
+
+% --------------------------------------------------------------------------
+% hyperref support
+\AfterPackage* { hyperref }
+ {
+ \pdfstringdefDisableCommands
+ {
+ \cs_set:Npn \chcpd #1 { #1 }
+ \cs_set:Npn \charrow #1 { #1 }
+ \cs_set:Npn \chname (#1)(#2) { #2~(#1) }
+ \cs_set:Npn \ch #1 { #1 }
+ \cs_set:Npn \chlewis #1#2 { #2 }
+ }
+ }
+
+\tex_endinput:D
+
+% --------------------------------------------------------------------------
+VERSION HISTORY
+2012/01/28 - version 3.0 - bundled with packages `chemmacros' and `ghs'
+2012/01/30 - version 3.0a - bugfix
+ - renamed formula => chemformula
+ (following a request by Karl Berry for TeXlive)
+2012/02/03 - version 3.0b - stepped number with `chemmacros'
+2012/02/05 - version 3.0c - stepped number with `chemmacros'
+2012/02/10 - version 3.0d - several bugfixes
+ - new arrow type <>
+2012/02/19 - version 3.1 - new arrow types -/>, </- and <o>
+ - new commands \DeclareChemArrow, \RenewChemArrow and
+ \ShowChemArrow
+2012/02/26 - version 3.1a - stepped number with `chemmacros'
+2012/03/03 - version 3.1b - arrow types are stored in a sequence to automate the
+ search and replace in the right order
+ - new arrow type ==
+ - IUPAC compliance for stoichiometric factors
+ - new handling of super- and subscripts to correct
+ various flaws: clear distinction between isotope and
+ formula
+ - new option charge-vshift
+2012/03/14 - version 3.1c - improved arrow labels
+2012/03/20 - version 3.2 - new: option input via @{<options>}
+2012/05/07 - version 3.3 - \ch now bypasses \ref{}, \label{}, and \intertext{}
+2012/05/13 - version 3.3a - stepped number with `chemmacros'
+2012/05/18 - version 3.3b - stepped number with `chemmacros'
+2012/05/18 - version 3.3c - stepped number with `chemmacros'
+2012/07/24 - version 3.3d - stepped number with `chemmacros'
+ - default bond length set to 1.1667ex
+ - bug fix in the bonds
+2012/08/21 - version 3.3e - stepped number with `chemmacros'
+2012/09/11 - version 3.4 - cleaned a little, minor bug fixes
+ - switched to internal scratch variables
+ - new command \bond, more bond types
+ - new commands \DeclareChemBond, \DeclareChemBondAlias,
+ \RenewChemBond and \ShowChemBond
+ - radical point thicker, new options `radical-style'
+ and `radical-radius'
+2012/10/03 - version 3.4a - stepped number with `chemmacros'
+2013/01/04 - version 3.4b - bug fix in the sub- and superscript handling
+2013/01/28 - version 3.5 - disallow breaks at bonds
+ - allow breaks after arrows
+ - made some spaces in chemformulas stretch- and
+ shrinkable
+ - various internal code improvements
+ - changed defaults for horizontal spaces that have in
+ set in ex into corresponding values in em.
+ - improvements to the placement of sub- and superscripts
+2013/02/19 - version 3.5a - stepped number with `chemmacros'
+2013/02/26 - version 3.6 - support for use with the `breqn' package
+ - math escaping also via \(\)
+ - internal: clearer escaping macros
+ - new options: `radical-vshift', `radical-hshift'
+ and `radical-space'
+ - bug fix: `radical-...' options are now correctly set
+ - stoichiometric factors: add leading 0 if missing
+ - new option: `stoich-paren-parse'
+ - internal changes: be way more rigid about protected
+ and expandable macros
+ - internal changes: clearer distinction between
+ private macros and accessable module macros
+ - internal changes: clearer distinction between
+ document commands and module level commands
+ - !()() syntax now also works with babel's French
+2013/02/27 - version 3.6a - bug fix: escaped text and math stays escaped, i.e.
+ also arrow code like `<=>'
+2013/04/19 - version 3.6b - new option `arrow-min-length'
+ - bug fix: stoichiometric fractions correctly displayed
+2013/07/06 - version 4.0 - don't need `chemmacros' package any more,
+ `chemformula' can be used stand-alone;
+ this has lead to a few definitions that previously
+ were done by chemmacros; chemmacros will get them
+ now from chemformula when needed
+ - bug fix: allow braces in subscripts and superscripts
+ by disabling superfluous \chemformula_subscript:n
+ and \chemformula_superscript:n in the scripts write
+ commands
+ - remove superfluous rescanning at the begin of the
+ formula input; this is handled by the sanitize
+ command later anyway
+ - changed internal mathshifts from $ ... $ to \( ... \)
+ - removed superfluous \textstyle from math-frac
+ definition
+ - new command \charrow{}[][] that allows direct
+ access to chemformula's arrows
+ - new command \chname()() that allows direct access
+ to chemformula's naming
+ - new command \chcpd[]{} that allows typesetting a
+ simple single formula - also not nestable with \ch
+ - new command \setchemformula
+ - package option: `strict'
+ - don't allow a line break before a plus
+ (`chem-and')
+ - don't allow a line break between a stoichiometric
+ factor and a compound
+ - changed formal charges to match ``plain'' charges
+2013/07/26 - version 4.0a - added options `arrow-penalty' (0), `plus-penalty'
+ (700) and `bond-penalty' (10000) that determine if
+ there may be a break after an arrow, a bond or the
+ plus
+2013/08/24 - version 4.1 - changed `0' values in TikZ coordinates into `0pt'
+ see http://tex.stackexchange.com/q/128792/5049 and
+ http://tex.stackexchange.com/q/118467/5049 for
+ reference
+ - new option `tikz-external-disable'
+ - new option `frac-math-cmd'
+2013/10/24 - version 4.2 - \chemformula_font_inner: is only applied /once/ to
+ a formula, and at the beginning, fixes
+ https://bitbucket.org/cgnieder/chemmacros/issue/23
+ - fixed wrong setting of the TikZ bond style
+ - new option `arrow-style'
+ - new command \chlewis
+2013/11/04 - version 4.2a - bug fix in \chcpd,
+ - change sanitizing/restoring of category codes
+2014/01/24 - version 4.3 - changed behaviour of \DeclareChem to match
+ \DeclareRobustCommand, i.e., no check if command
+ is defined; added a \NewChem variant to each that
+ /does/ check; use \NewChem instead of \DeclareChem
+ for definitions
+ - new option stoich-print
+ - new command \chstoich
+2014/01/29 - version 4.4 - treat a single `-' as a minus sign
+2014/04/07 - version 4.5 - make sure that < and > have catcode 12 when read
+ as parts of arrows
+ - new arrow types `>=<', `>=<<', `>>=<' and `<==>'
+ - arrow lengths and compound offset now correctly
+ adapts to new fontsize if relative lengths (em,ex)
+ are used
+ - allow optional arguments to \\ in equation
+ environments
+ - allow optional arguments to \label in equation
+ environments
+ (credits: http://tex.stackexchange.com/a/166661/5049)
+ - support for Kröger-Vink notation
+2014/06/30 - version 4.6 - fix: a comma in a superscript is typeset according
+ to `decimal-marker' again
+ - fix charge type behaviour: option `circled' and
+ `circletype' are now obeyed if the option is
+ changed mid-document
+ - new option `chemformula/circled' similar to
+ `chemmacros/circled'
+ - new option `chemformula/circletype' similar to
+ `chemmacros/circletype'
+2014/08/04 - version 4.7 - change dependency: pgf library `arrows.meta'
+ instead of `arrows'
+ - new arrow tip definition allows redeclaration to
+ other existing tips by \pgfkeys{cf/.tip=<tip>}
+2014/08/07 - version 4.8 - fix bug introduced in last update: `butt cap' now
+ needs to be `Butt Cap' with the new `arrows.meta'
+ library
+ - split from `chemmacros' bundle as independent
+ package
+
+% --------------------------------------------------------------------------
+% TODO
+- Addukte: Zahlen nach * und . automatisch erkennen?
+- make escaped text/math /truely/ escaped, i.e., behave as if it's been input
+ /outside/ of \ch
diff --git a/Master/tlpkg/bin/tlpkg-ctan-check b/Master/tlpkg/bin/tlpkg-ctan-check
index 7fa66c4f41e..dccdf988b7e 100755
--- a/Master/tlpkg/bin/tlpkg-ctan-check
+++ b/Master/tlpkg/bin/tlpkg-ctan-check
@@ -114,7 +114,7 @@ my @TLP_working = qw(
changebar changelayout changepage changes chappg chapterfolder
chbibref checkcites chem-journal
chemarrow chembst chemcompounds chemcono chemexec
- chemfig chemgreek chemmacros
+ chemfig chemformula chemgreek chemmacros
chemnum chemschemex chemstyle cherokee
chess chess-problem-diagrams chessboard chessfss chet chextras
chicago chicago-annote chickenize chkfloat chletter chngcntr chronology
diff --git a/Master/tlpkg/tlpsrc/chemformula.tlpsrc b/Master/tlpkg/tlpsrc/chemformula.tlpsrc
new file mode 100644
index 00000000000..e69de29bb2d
--- /dev/null
+++ b/Master/tlpkg/tlpsrc/chemformula.tlpsrc
diff --git a/Master/tlpkg/tlpsrc/collection-science.tlpsrc b/Master/tlpkg/tlpsrc/collection-science.tlpsrc
index ad2da17f065..39d496d9977 100644
--- a/Master/tlpkg/tlpsrc/collection-science.tlpsrc
+++ b/Master/tlpkg/tlpsrc/collection-science.tlpsrc
@@ -17,6 +17,7 @@ depend chemarrow
depend chemcompounds
depend chemcono
depend chemexec
+depend chemformula
depend chemgreek
depend chemmacros
depend chemnum