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authorKarl Berry <karl@freefriends.org>2013-04-18 23:08:02 +0000
committerKarl Berry <karl@freefriends.org>2013-04-18 23:08:02 +0000
commit0206472282df5ad9e6de035291ac604f92977a25 (patch)
tree018a4fbc118e8aecbd3cda007903c25328304c5a /Master/texmf-dist/doc/latex/endiagram/endiagram_en.tex
parent2e7a25deb44a2a967e5776a19053c291aa6e3527 (diff)
endiagram (18apr13)
git-svn-id: svn://tug.org/texlive/trunk@30025 c570f23f-e606-0410-a88d-b1316a301751
Diffstat (limited to 'Master/texmf-dist/doc/latex/endiagram/endiagram_en.tex')
-rw-r--r--Master/texmf-dist/doc/latex/endiagram/endiagram_en.tex294
1 files changed, 157 insertions, 137 deletions
diff --git a/Master/texmf-dist/doc/latex/endiagram/endiagram_en.tex b/Master/texmf-dist/doc/latex/endiagram/endiagram_en.tex
index 385ad45ce89..c268964c0db 100644
--- a/Master/texmf-dist/doc/latex/endiagram/endiagram_en.tex
+++ b/Master/texmf-dist/doc/latex/endiagram/endiagram_en.tex
@@ -43,8 +43,8 @@
subtitle = {Easy creation of potential energy curve diagrams.} ,
name = ENdiagram ,
info = {Easy creation of potential energy curve diagrams} ,
- date = 2013/04/04 ,
- version = 0.1b ,
+ date = 2013/04/18 ,
+ version = 0.1c ,
keywords = {energy diagrams,tikz,LaTeX},
modules = true ,
code-box = {
@@ -65,38 +65,21 @@
\textcolor{main}{\partname~\thepart\autodot}}
\addcmds{
- AddAxisLabel,
- arrow,
- calory,
- ch,
- chemfig,
- chemsetup,
- color,
- command,
- DeclareChemIUPAC,
- draw,
- ENcurve,
- ENsetup,
+ AddAxisLabel, arrow,
+ calory, ch, chemfig, chemsetup, color, command,
+ DeclareChemIUPAC, draw,
+ ENcurve, ENsetup,
fontfamily,
iso,
joule,
kilo,
lewis,
- MakeOrigin,
- mole,
+ MakeOrigin, mole,
node,
per,
- schemestart,
- schemestop,
- selectfont,
- setatomsep,
- ShowEa,
- ShowGain,
- ShowNiveaus,
- sisetup,
- tert,
- tikz,
- transitionstatesymbol
+ schemestart, schemestop, selectfont, setatomsep, ShowEa, ShowGain,
+ ShowNiveaus, sisetup,
+ tert, tikz, transitionstatesymbol
}
\usepackage{endiagram,chemmacros,chemfig,ragged2e,fnpct}
@@ -115,6 +98,7 @@
long = minimal working example
}
+\usepackage{filecontents}
\begin{filecontents}{\jobname.ist}
heading_prefix "{\\bfseries "
heading_suffix "\\hfil}\\nopagebreak\n"
@@ -140,11 +124,21 @@
year = {2009},
isbn = {978-3-8274-1579-0}
}
-@online{tikz,
- author = {Till Tantau},
- title = {Ti\textbf{\textit{k}}Z/pgf},
- url = {http://sourceforge.net/projects/pgf/},
- urldate = {2012-01-31}
+@package{pkg:tikz,
+ author = {Till Tantau and Mark Wibrow and Christian Feuersänger},
+ title = {Ti\textbf{\textit{k}}Z/pgf},
+ sorttitle = {TikZ},
+ version = {2.10},
+ date = {2010-20-25},
+ url = {http://sourceforge.net/projects/pgf/},
+ urldate = {2013-04-18}
+}
+@package{pkg:siunitx,
+ author = {Joseph Wright},
+ title = {siunitx},
+ version = {2.5q},
+ date = {2013-03-11},
+ url = {mirror.ctan.org/macros/latex/contrib/siunitx/}
}
\end{filecontents}
@@ -168,19 +162,21 @@
{ \hfill \newline }
\ExplSyntaxOff
+\def\code#1{\codefont{\frenchspacing#1}}
+
\begin{document}
\section{Licence and Requirements}
Permission is granted to copy, distribute and/or modify this software under the
-terms of the LaTeX Project Public License, version 1.3 or later
+terms of the \LaTeX{} Project Public License, version 1.3 or later
(\url{http://www.latex-project.org/lppl.txt}). This package has the status
``maintained.''
\ENdiagram needs the \paket{l3kernel} and the package \paket{xparse}. \paket{xparse}
is part of the \paket{l3packages} bundle. \ENdiagram also needs \paket[pgf]{\TIKZ}
-and \paket{siunitx}.
+and \paket{siunitx}~\cite{pkg:siunitx}.
-Basic knowledge of \TikZ/pgf \cite{tikz} is recommended.
+Basic knowledge of \TikZ/pgf \cite{pkg:tikz} is recommended.
\section{Caveat}
This package is in an experimental state. There is lots of code to clean up and
@@ -198,11 +194,13 @@ This document presents commands and options in a consistent way:
\begin{beschreibung}
\Umg{environment}[<options>]{...}
\Befehl{command}[<options>]{<arg>}
- \option{option}{\default{default}|value} choice option with a \default{default value}
- that will be used, if the option is set without value.
- \option{option}{<type>} option that needs an input of a certain type.
- \option[command]{option}{<type>} option that belongs to the module
- \textcolor{module}{\code{command}}.
+ \Option{option}{\default{default}|value}\newline
+ choice option with a \default{default value} that will be used, if the option
+ is set without value.
+ \Option{option}{<type>}\newline
+ option that needs an input of a certain type.
+ \Option[command]{option}{<type>}\newline
+ option that belongs to the module \textcolor{module}{\code{command}}.
\end{beschreibung}
Options can be used in the \oa{<options>} arguments. There are two kinds of
options: choice options where you can choose one of the values separated with
@@ -268,8 +266,9 @@ Values given to \cmd{ENcurve} are multiples of \ENdiagram's \ac{su}. As a defaul
it is set to \SI{.5}{cm} but can be changed using an option. There are other ways
to influence the size of the diagram, too.
\begin{beschreibung}
- \Option{unit}{<length>}\Default{.5cm} The standard unit for \cmd{ENcurve} and
- some other commands. This document refers to it with \ac{su}.
+ \Option{unit}{<length>}\Default{.5cm}
+ The standard unit for \cmd{ENcurve} and some other commands. This document
+ refers to it with \ac{su}.
\Option{scale}{<factor>}\Default{1}
\end{beschreibung}
@@ -291,10 +290,12 @@ Scaled by the factor \code{1.5}:
The \code{offset} options control the length and position of the horizontal axis
relative to the curve.
\begin{beschreibung}
- \Option{offset}{<num>}\Default{0} \code{<num>} is a multiple of the \ac{su} (see
- page~\pageref{key:unit}).
- \Option{r-offset}{<num>}\Default{0} \code{<num>} is a multiple of the \ac{su}.
- \Option{l-offset}{<num>}\Default{0} \code{<num>} is a multiple of the \ac{su}.
+ \Option{offset}{<num>}\Default{0}
+ \code{<num>} is a multiple of the \ac{su} (see page~\pageref{key:unit}).
+ \Option{r-offset}{<num>}\Default{0}
+ \code{<num>} is a multiple of the \ac{su}.
+ \Option{l-offset}{<num>}\Default{0}
+ \code{<num>} is a multiple of the \ac{su}.
\end{beschreibung}
The default behaviour for comparison:
@@ -332,8 +333,8 @@ $x$ extended to the left and the right:\\
\subsubsection{Increment between the levels}\secidx[increment]{curve}
With the option
\begin{beschreibung}
- \Option[ENcurve]{step}{<num>}\Default{2} \code{<num>} is a multiple of the \ac{su}
- (see page~\pageref{key:unit}).
+ \Option[ENcurve]{step}{<num>}\Default{2}
+ \code{<num>} is a multiple of the \ac{su} (see page~\pageref{key:unit}).
\end{beschreibung}
the default increment between the levels can be changed.
\begin{beispiel}[below]
@@ -371,8 +372,8 @@ using an optional argument to the value of that level:
\subsubsection{The shape}\secidx[shape]{curve}
The option
\begin{beschreibung}
- \Option[ENcurve]{looseness}{<value>}\Default{.5} should be a number between
- \code{0} and \code{1}.
+ \Option[ENcurve]{looseness}{<value>}\Default{.5}
+ should be a number between \code{0} and \code{1}.
\end{beschreibung}
changes the shape of the curve.
\begin{beispiel}[below]
@@ -405,8 +406,8 @@ en- or disables them:
\subsubsection{\TIKZ\ style}\secidx[style]{curve}
The style of the curve can be changed using \TikZ\ options:
\begin{beschreibung}
- \Option[ENcurve]{tikz}{<tikz>}\Default Valid are options that can be used with
- \verb=\draw=.
+ \Option[ENcurve]{tikz}{<tikz>}\Default
+ Valid are options that can be used with \verb=\draw=.
\end{beschreibung}
\begin{beispiel}
\begin{endiagram}
@@ -417,25 +418,32 @@ The style of the curve can be changed using \TikZ\ options:
\subsection{The Axes}\secidx[axes]{curve}\secidx{axes}
There are also possibilities to customize the axes.
\begin{beschreibung}
- \Option{axes}{xy|y|y-l|y-r|x|all|false}\Default{xy} Number and type of axes.
- \Option{x-axis}{<tikz>}\Default \TikZ options to the $x$ axis.
- \Option{y-axis}{<tikz>}\Default \TikZ options to the $y$ axis.
- \Option{x-label}{below|right}\Default{below} Position of the $x$ axis label.
- \Option{y-label}{above|left}\Default{left} Position of the $y$ axis label.
- \Option{x-label-pos}{<value>}\Default{.5} Position of the $x$ axis label when
- \key{x-label}{below} is set.
- \Option{y-label-pos}{<value>}\Default{.5} Position of the $y$ axis label when
- \key{y-label}{left} is set.
- \Option{x-label-offset}{<length>}\Default{0pt} Distance between label and $x$
- axis.
- \Option{y-label-offset}{<length>}\Default{0pt} Distance between label and $y$
- axis.
- \Option{x-label-angle}{<angle>}\Default{0} Angle which rotates the $x$ axis
- label counter clockwise.
- \Option{y-label-angle}{<angle>}\Default{0} Angle which rotates the $y$ axis
- label counter clockwise.
- \Option{x-label-text}{<text>}\Default{\$\cmd{xi}\$} $x$ axis label.
- \Option{y-label-text}{<text>}\Default{\$E\$} $y$ axis label.
+ \Option{axes}{xy|y|y-l|y-r|x|all|false}\Default{xy}
+ Number and type of axes.
+ \Option{x-axis}{<tikz>}\Default
+ \TikZ options to the $x$ axis.
+ \Option{y-axis}{<tikz>}\Default
+ \TikZ options to the $y$ axis.
+ \Option{x-label}{below|right}\Default{below}
+ Position of the $x$ axis label.
+ \Option{y-label}{above|left}\Default{left}
+ Position of the $y$ axis label.
+ \Option{x-label-pos}{<value>}\Default{.5}
+ Position of the $x$ axis label when \key{x-label}{below} is set.
+ \Option{y-label-pos}{<value>}\Default{.5}
+ Position of the $y$ axis label when \key{y-label}{left} is set.
+ \Option{x-label-offset}{<length>}\Default{0pt}
+ Distance between label and $x$ axis.
+ \Option{y-label-offset}{<length>}\Default{0pt}
+ Distance between label and $y$ axis.
+ \Option{x-label-angle}{<angle>}\Default{0}
+ Angle which rotates the $x$ axis label counter clockwise.
+ \Option{y-label-angle}{<angle>}\Default{0}
+ Angle which rotates the $y$ axis label counter clockwise.
+ \Option{x-label-text}{<text>}\Default{\$\cmd{xi}\$}
+ $x$ axis label.
+ \Option{y-label-text}{<text>}\Default{\$E\$}
+ $y$ axis label.
\end{beschreibung}
No axes:
@@ -497,8 +505,10 @@ described in the next sections -- some information is useful that is hidden
normally. These options enable access:
\begin{beschreibung}
\Option{debug}{\default{true}|false}\Default{false}
- \Option{draft}{\default{true}|false}\Default{false} An Alias to \key{debug}.
- \Option{final}{\default{true}|false}\Default{true} The opposite of \key{draft}.
+ \Option{draft}{\default{true}|false}\Default{false}
+ An Alias to \key{debug}.
+ \Option{final}{\default{true}|false}\Default{true}
+ The opposite of \key{draft}.
\end{beschreibung}
\begin{beispiel}[below]
\begin{endiagram}[debug]
@@ -531,12 +541,14 @@ draws horizontal lines to the levels:
\subsection{Customization}
A number of options allow fine-tuning:
\begin{beschreibung}
- \Option[ShowNiveaus]{length}{<num>}\Default{1} The length of the lines.
- \code{<num>} is a multiple of the \ac{su} (see page~\pageref{key:unit}).
- \Option[ShowNiveaus]{shift}{<num>}\Default{0} Shift to the right (positive
- values) or the left (negative values). \code{<num>} is a multiple of the \ac{su}.
- \Option[ShowNiveaus]{tikz}{<tikz>}\Default \TikZ options to modify the style
- of the lines.
+ \Option[ShowNiveaus]{length}{<num>}\Default{1}
+ The length of the lines. \code{<num>} is a multiple of the \ac{su} (see
+ page~\pageref{key:unit}).
+ \Option[ShowNiveaus]{shift}{<num>}\Default{0}
+ Shift to the right (positive values) or the left (negative values).
+ \code{<num>} is a multiple of the \ac{su}.
+ \Option[ShowNiveaus]{tikz}{<tikz>}\Default
+ \TikZ options to modify the style of the lines.
\end{beschreibung}
Longer lines:
@@ -614,32 +626,34 @@ difference between the first and the last level.
The command has options to modify the appearance.
\begin{beschreibung}
%%
- \Option[ShowGain]{tikz}{<tikz>}\Default{<->} \TikZ options for the vertical line.
+ \Option[ShowGain]{tikz}{<tikz>}\Default{<->}
+ \TikZ options for the vertical line.
%%
- \Option[ShowGain]{connect}{<tikz>}\Default{dashed,help lines} \TikZ options for
- the connecting line.
+ \Option[ShowGain]{connect}{<tikz>}\Default{dashed,help lines}
+ \TikZ options for the connecting line.
%%
- \Option[ShowGain]{connect-from-line}{\default{true}|false}\Default{false} The
- connecting line starts either at the maximum/minimum or at the line drawn by
- \cmd{ShowNiveaus}. This option works with the default values but otherwise can
- lead to unwanted results. To avoid that you can either set \cmd{ShowGain}
- \emph{before} \cmd{ShowNiveaus} or you need to choose another way.
+ \Option[ShowGain]{connect-from-line}{\default{true}|false}\Default{false}
+ The connecting line starts either at the maximum/minimum or at the line drawn
+ by \cmd{ShowNiveaus}. This option works with the default values but otherwise
+ can lead to unwanted results. To avoid that you can either set \cmd{ShowGain}
+ \emph{before} \cmd{ShowNiveaus} or you need to choose another way.
%%
- \Option[ShowGain]{offset}{<num>}\Default{0} Shifts the vertical line to the
- right (positive value) or the left (negative value). \code{<num>} is a multiple
- of \ac{su} (see page~\pageref{key:unit}).
+ \Option[ShowGain]{offset}{<num>}\Default{0}
+ Shifts the vertical line to the right (positive value) or the left (negative
+ value). \code{<num>} is a multiple of \ac{su} (see page~\pageref{key:unit}).
%%
- \Option[ShowGain]{label}{\default{true}|false|<text>}\Default{false} Use the
- default label (\code{true}) or an own label (\code{<text>}).\label{key:showgain_label}
+ \Option[ShowGain]{label}{\default{true}|false|<text>}\Default{false}
+ Use the default label (\code{true}) or an own label (\code{<text>}).\label{key:showgain_label}
%%
- \Option[ShowGain]{label-side}{right|left}\Default{right} The side of the vertical
- line on which the label should be placed.
+ \Option[ShowGain]{label-side}{right|left}\Default{right}
+ The side of the vertical line on which the label should be placed.
%%
- \Option[ShowGain]{label-pos}{<value>}\Default{.5} Position at the line. \code{0}
- means at the height of $H_1$, \ie the starting level, \code{1} means at the
- height of $H_2$, \ie the ending level.
+ \Option[ShowGain]{label-pos}{<value>}\Default{.5}
+ Position at the line. \code{0} means at the height of $H_1$, \ie the starting
+ level, \code{1} means at the height of $H_2$, \ie the ending level.
%%
- \Option[ShowGain]{label-tikz}{<tikz>}\Default \TikZ options for the label.
+ \Option[ShowGain]{label-tikz}{<tikz>}\Default
+ \TikZ options for the label.
\end{beschreibung}
\begin{beispiel}
@@ -790,17 +804,19 @@ coordinate.
\subsection{Customization}
Again there are a number of options to customize the appearance.
\begin{beschreibung}
- \Option[ShowEa]{tikz}{<tikz>}\Default{<->} \TikZ options for the vertical line.
- \Option[ShowEa]{connect}{<tikz>}\Default{dashed,help lines} \TikZ options for
- the horizontal line.
- \Option[ShowEa]{label}{\default{true}|false|<text>}\Default{false} Use the
- default label ($E_{\mathrm{a}}$) or an own label.\label{key:showea_label}
- \Option[ShowEa]{label-side}{right|left}\Default{right} The side of the vertical
- line where the label should appear.
- \Option[ShowEa]{label-pos}{<value>}\Default{.5} Determines the vertical position
- of the label relative to the vertical line. \code{0} means at the lower end,
- \code{1} means at the upper end.
- \Option[ShowEa]{label-tikz}{<tikz>}\Default \TikZ options for the label.
+ \Option[ShowEa]{tikz}{<tikz>}\Default{<->}
+ \TikZ options for the vertical line.
+ \Option[ShowEa]{connect}{<tikz>}\Default{dashed,help lines}
+ \TikZ options for the horizontal line.
+ \Option[ShowEa]{label}{\default{true}|false|<text>}\Default{false}
+ Use the default label ($E_{\mathrm{a}}$) or an own label.\label{key:showea_label}
+ \Option[ShowEa]{label-side}{right|left}\Default{right}
+ The side of the vertical line where the label should appear.
+ \Option[ShowEa]{label-pos}{<value>}\Default{.5}
+ Determines the vertical position of the label relative to the vertical line.
+ \code{0} means at the lower end, \code{1} means at the upper end.
+ \Option[ShowEa]{label-tikz}{<tikz>}\Default
+ \TikZ options for the label.
\end{beschreibung}
\begin{beispiel}
@@ -933,8 +949,8 @@ page~\pageref{key:debug}) \ldots
\end{beispiel}
\ldots\ or use this option:
\begin{beschreibung}
- \Option{tikz}{<tikz>}\Default \TikZ options for the \env{endiagram}{\ldots}
- environment.
+ \Option{tikz}{<tikz>}\Default
+ \TikZ options for the \env{endiagram}{\ldots} environment.
\end{beschreibung}
With it you can pass arbitrary \TikZ options to the internal \code{tikzpicture}
environment.
@@ -971,10 +987,11 @@ drawing all curves:
\subsection{Automatic Ticks}\ENsetup{AddAxisLabel/font=\fontfamily{fxlf}\selectfont}
The $y$ axes can get ticks automatically.
\begin{beschreibung}
- \Option{ticks}{y|\default{y-l}|y-r|none}\Default{none} Adds ticks to the
- specified axes.
- \Option{ticks-step}{<num>}\Default{1} \code{<num>} is a multiple of the \ac{su}.
- \key{ticks-step}{2} means that only every second tick is added.
+ \Option{ticks}{y|\default{y-l}|y-r|none}\Default{none}
+ Adds ticks to the specified axes.
+ \Option{ticks-step}{<num>}\Default{1}
+ \code{<num>} is a multiple of the \ac{su}. \key{ticks-step}{2} means that
+ only every second tick is added.
\end{beschreibung}
\begin{beispiel}
\ENsetup{ticks,y-label=above}
@@ -991,8 +1008,8 @@ These ticks obey the \key{energy-unit} option, see section~\ref{sec:reale_werte}
% TODO auf Unterschied zwischen den Ticks produziert durch AddAxisLabel und Option ticks hinweisen
To be able to add labels to the ticks there is the command
\begin{beschreibung}
- \Befehl{AddAxisLabel}[<options>]{(<point1>)[<opt. label>];(<point2>);...}
- \Befehl{AddAxisLabel}*[<options>]{<level1>[<opt. label>];<level2>;...}
+ \Befehl{AddAxisLabel}[<options>]{(<point1>)[<opt.\@ label>];(<point2>);...}
+ \Befehl{AddAxisLabel}*[<options>]{<level1>[<opt.\@ label>];<level2>;...}
\end{beschreibung}
As you can see there are two variants. The first one awaits a list of coordinates
in the \TikZ sense. The second awaits $y$ values. Every of these values has an
@@ -1024,8 +1041,8 @@ Example for the first variant:
The optional arguments can also get \TikZ options. The description should read:
\begin{beschreibung}
- \Befehl{AddAxisLabel}{(<point>)[<opt. label>,<tikz>]}
- \Befehl{AddAxisLabel}*{<level>[<opt. label>,<tikz>]}
+ \Befehl{AddAxisLabel}{(<point>)[<opt.\@ label>,<tikz>]}
+ \Befehl{AddAxisLabel}*{<level>[<opt.\@ label>,<tikz>]}
\end{beschreibung}
\begin{beispiel}
@@ -1042,12 +1059,13 @@ The optional arguments can also get \TikZ options. The description should read:
\subsection{Customization}
You have several options to customize the labels:
\begin{beschreibung}
- \Option[AddAxisLabel]{axis}{y-l|y-r|x}\Default{y-l} Choose which axis gets the
- labels.
- \Option[AddAxisLabel]{connect}{<tikz>}\Default{dashed,help lines} Change the
- style of the lines.
- \Option[AddAxisLabel]{font}{<commands>}\Default You can add commands like
- \verb=\footnotesize= and/or \verb=\color{red}= to format the label text.
+ \Option[AddAxisLabel]{axis}{y-l|y-r|x}\Default{y-l}
+ Choose which axis gets the labels.
+ \Option[AddAxisLabel]{connect}{<tikz>}\Default{dashed,help lines}
+ Change the style of the lines.
+ \Option[AddAxisLabel]{font}{<commands>}\Default
+ You can add commands like \verb=\footnotesize= and/or \verb=\color{red}= to
+ format the label text.
\end{beschreibung}
\begin{beispiel}[below]
@@ -1071,17 +1089,19 @@ You have several options to customize the labels:
If you want to have a more quantitative diagram or use actual values for the
energies you can use these options:
\begin{beschreibung}
- \Option{energy-unit}{<unit>}\Default The unit of the energy scale. A unit in
- the \paket{siunitx} sense.
- \Option{energy-step}{<num>}\Default{1} Determines which increment on the energy
- scale corresponds to the \ac{su}.
- \Option{energy-zero}{<num>}\Default{0} Shifts the origin of the energy scale by
- \code{<num>} in multiples of the energy scale.
- \Option{energy-unit-separator}{<anything>}\Default{/} Separates the $y$ axes
- label from the unit.
- \Option{energy-round}{<num>}\Default{3} Rounds the value to this number of figures.
- \Option{energy-round-places}{\default{true}|false}\Default{false} Switch rounding
- mode to places.
+ \Option{energy-unit}{<unit>}\Default
+ The unit of the energy scale. A unit in the \paket{siunitx} sense.
+ \Option{energy-step}{<num>}\Default{1}
+ Determines which increment on the energy scale corresponds to the \ac{su}.
+ \Option{energy-zero}{<num>}\Default{0}
+ Shifts the origin of the energy scale by \code{<num>} in multiples of the
+ energy scale.
+ \Option{energy-unit-separator}{<anything>}\Default{/}
+ Separates the $y$ axes label from the unit.
+ \Option{energy-round}{<num>}\Default{3}
+ Rounds the value to this number of figures.
+ \Option{energy-round-places}{\default{true}|false}\Default{false}
+ Switch rounding mode to places.
\end{beschreibung}
Choosing a unit will add ticks and labels to the $y$ axis automatically and has
an impact on the commands \cmd{ShowGain} and \cmd{ShowEa}, see section~\ref{ssec:real_einfluss}.
@@ -1171,7 +1191,7 @@ an exception to the principle. The figure is a reproduction of a similar figure
in~\cite{brueckner}.
\begin{beispiel}[code and float]
% uses the packages `chemmacros', `chemfig' and `libertine'
-\begin{figure}[h]
+\begin{figure}[ht]
\centering
\setatomsep{1.5em}
\DeclareChemIUPAC\iso{\textit{i}}