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diff --git a/Master/texmf-dist/doc/latex/chemmacros/chemformula_en.tex b/Master/texmf-dist/doc/latex/chemmacros/chemformula_en.tex deleted file mode 100644 index 885b17f1395..00000000000 --- a/Master/texmf-dist/doc/latex/chemmacros/chemformula_en.tex +++ /dev/null @@ -1,1718 +0,0 @@ -% arara: pdflatex -% !arara: biber -% !arara: pdflatex -% arara: pdflatex -% -------------------------------------------------------------------------- -% the CHEMMACROS bundle -% chemformula_en.tex -% macros and commands for chemists -% -------------------------------------------------------------------------- -% Clemens Niederberger -% -------------------------------------------------------------------------- -% https://bitbucket.org/cgnieder/chemmacros/ -% 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}, - title = \huge the \chemmacros\ bundle, - url = https://bitbucket.org/cgnieder/chemmacros/ , - authors = Clemens Niederberger , - email = contact@mychemistry.eu , - info = { - packages \chemmacros\ (v\csname chemmacros@version\endcsname), - \chemformula\ (v\csname chemformula@version\endcsname), - \ghsystem\ (v\csname ghsystem@version\endcsname) and - \chemgreek\ (v\csname chemgreek@version\endcsname)\\[2ex] - {\Large documentation for the \chemformula\ package}} , - abstract = {% - \centering - \includegraphics{chemmacros-logo.pdf} - \par - } , - add-cmds = { - abinitio, activatechemgreekmapping, AddRxnDesc, anti, aq, aqi, - ba, bond, bridge, - cd, ce, ch, changechemgreeksymbol, charrow, chcpd, chemabove, chemalpha, - chembeta, chemgamma, chemdelta, chemDelta, chemformula@bondlength, - chemomega, chemphi, chemPhi, chemsetup, chlewis, chname , cip, cis, ch, - CNMR, - data, DeclareChemArrow, DeclareChemBond, DeclareChemBondAlias, - declarechemgreekmapping, DeclareChemIUPAC, DeclareChemLatin, - DeclareChemNMR, DeclareChemParticle, DeclareChemPhase, - DeclareChemReaction, DeclareChemState, delm, delp, Delta, Dfi, - el, ElPot, endo, Enthalpy, enthalpy, Entropy, - fmch, fpch, fscrm, fscrp, - gas, ghs, ghslistall, ghspic, Gibbs, gram, - hapto, HNMR, Helmholtz, hydrogen, - insitu, invacuo, iupac, - Ka, Kb, Kw, - Lfi, listofreactions, lqd, - mch, mega, meta, mhName, - NewChemArrow, NewChemBond, NewChemBondAlias, - newchemgreekmapping, NewChemIUPAC, NewChemLatin, - NewChemNMR, NewChemParticle, NewChemPhase, - NewChemReaction, NewChemState, - newman, nitrogen, NMR, Nu, Nuc, - orbital, ortho, ox, OX, oxygen, - para, pch, per, pH, phase, phosphorus, photon, pKa, pKb, pOH, pos, - positron, Pot, prt, - Rad, redox, RenewChemArrow, RenewChemBond, renewchemgreekmapping, - RenewChemIUPAC, RenewChemLatin, RenewChemNMR, RenewChemParticle, - RenewChemPhase, RenewChemState, - Sf, scrm, scrp, second, selectchemgreekmapping, setchemformula, - ShowChemArrow, ShowChemBond, sld, Sod, State, sulfur, - trans, - val - } , - add-silent-cmds = { - addplot, - bottomrule, - cancel, cdot, ce, cee, celsius, centering, chemfig, chemname, clap, - cnsetup, color, cstack, cstsetup, - DeclareInstance, DeclareSIUnit, definecolor, draw, - electronvolt, - footnotesize, - glqq, grqq, - hertz, hspace, - includegraphics, intertext, IUPAC, - joule, - kilo, - latin, lewis, Lewis, liquid, ltn, - metre, midrule, milli, mmHg, mole, - nano, nicefrac, num, numrange, - ominus, oplus, - percent, pgfarrowsdeclarealias, pgfarrowsrenewalias, - renewtagform, rightarrow, - sample, scriptscriptstyle, setatomsep, setbondoffset, sfrac, shorthandoff, - si, SI, sisetup, square, subsection, - textcolor, textendash, textsuperscript, tiny, toprule, - upbeta, upeta, upgamma, usetikzlibrary, - volt, vphantom, vspave, - xspace, - z@, z@skip - } -} - -\usepackage{chemfig,booktabs,cancel,varioref} -\usepackage[version=3]{mhchem} - -% \usepackage{fontspec} -% \usepackage[oldstyle,proportional]{libertine} -\expandafter\def\csname libertine@figurestyle\endcsname{LF} -\usepackage[libertine]{newtxmath} -\expandafter\def\csname libertine@figurestyle\endcsname{OsF} - -% \usepackage{libertinehologopatch} -% \setmonofont[Scale=MatchLowercase]{Bitstream Vera Sans Mono} - -% \usepackage{selnolig} - -\usepackage[biblatex]{embrac} -\ChangeEmph{[}[,.02em]{]}[.055em,-.08em] -\ChangeEmph{(}[-.01em,.04em]{)}[.04em,-.05em] - -\usepackage[accsupp]{acro} -\acsetup{ - long-format = \scshape , - short-format = \scshape -} -\DeclareAcronym{ghs}{ - short = ghs , - long = Globally Harmonized System of Classification and Labelling of - Chemicals , - pdfstring = GHS , - accsupp = GHS -} -\DeclareAcronym{eu}{ - short = EU , - long = European Union , - pdfstring = EU , - accsupp = EU -} -\DeclareAcronym{iupac}{ - short = iupac , - long = International Union of Pure and Applied Chemistry , - pdfstring = IUPAC , - accsupp = IUPAC -} -\DeclareAcronym{UN}{ - short = un , - long = United Nations , - pdfstring = UN , - accsupp = UN -} -\DeclareAcronym{dvi}{ - short = dvi , - long = device independent file format , - pdfstring = DVI , - accsupp = DVO -} -\DeclareAcronym{pdf}{ - short = pdf , - long = portable document file , - pdfstring = PDF , - accsupp = PDF -} - -\chemsetup{ - option/synchronize , - chemformula/format = \libertineLF -} -% \colorlet{chemformula}{black!90} - -\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} -} -@book{iupac:redbook, - author = {Neil G. Connelly and Ture Damhus and Richard M. Hartshorn and - Alan T. Hutton} , - title = {``Nomenclature of Inorganic Chemistry'', \acs{iupac} Red Book} , - sorttitle = {Nomenclature of Inorganic Chemistry} , - indexsorttitle = {Nomenclature of Inorganic Chemistry} , - year = {2005} , - publisher = { \acs{iupac} \&\ RSC Publishing, Cambridge} , - isbn = {0-85404-438-8} -} -@misc{eu:ghsystem_regulation, - author = {{The European Parliament and The Council of the European Union}}, - title = {Regulation (EC) No 1272/2008 of the European Parliament and of - the Council} , - subtitle = {on classification, labelling and packaging of substances and - mixtures, amending and repealing Directives 67/548/EEC and 1999/45/EC, and - amending Regulation (EC) No 1907/2006} , - journal = {Official Journal of the European Union} , - date = {2008-12-16} -} -@online{unece:ghsystem_implementation, - author = {United Nations Economic Commission for Europe} , - title = {GHS Implementation} , - url = - {http://www.unece.org/trans/danger/publi/ghs/implementation_e.html} , - urldate = {2012-03-20} , - date = {2012-03-20} -} -\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 - } - -\usetikzlibrary{calc,positioning,decorations.pathmorphing,patterns} - -\newpackagename\chemmacros{chemmacros} -% \newpackagename\chemformula{chemformula} -\newpackagename\ghsystem{ghsystem} -\newpackagename\chemgreek{chemgreek} - - -\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 \chemmacros, 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} - -\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 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} - -\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} |