From 9adf8e355a84312cf403250df2e41e11b893e687 Mon Sep 17 00:00:00 2001
From: Karl Berry <karl@freefriends.org>
Date: Tue, 21 Aug 2012 22:32:05 +0000
Subject: new latex package endiagram (21aug12)

git-svn-id: svn://tug.org/texlive/trunk@27489 c570f23f-e606-0410-a88d-b1316a301751
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+% arara: pdflatex
+% arara: makeindex: { sort: true , style: endiagram_en.ist }
+% arara: biber
+% arara: pdflatex
+% arara: pdflatex
+% --------------------------------------------------------------------------
+% the ENdiagram package
+%
+%   easy creation of potential energy curve diagrams
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% Web:    https://www.bitbucket.org/cgnieder/endiagram
+% E-Mail: contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2012 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.
+%
+% This work consists of the files endiagram.sty, endiagram_en.tex,
+% README and the derived file endiagram_en.pdf.
+% --------------------------------------------------------------------------
+% if you want to compile this documentation you'll need the document class
+% `cnpkgdoc' which you can get here:
+%    https://bitbucket.org/cgnieder/cnpkgdoc/
+%    the class is licensed LPPL 1.3 or later
+\documentclass[DIV10,toc=index,toc=bib]{cnpkgdoc}
+\docsetup{
+  language     = en ,
+  title        = ENdiagram ,
+  subtitle     = {Easy creation of potential energy curve diagrams.} ,
+  name         = ENdiagram ,
+  info         = {Easy creation of potential energy curve diagrams} ,
+  date         = 2012/08/20 ,
+  version      = 0.1a ,
+  keywords     = {energy diagrams,tikz,LaTeX},
+  modules      = true ,
+  code-box     = {
+    backgroundcolor = gray!2!white ,
+    skipbelow       = .6\baselineskip plus .5ex minus .5ex ,
+    skipabove       = .6\baselineskip plus .5ex minus .5ex ,
+    roundcorner     = 3pt
+  }
+}
+\usepackage[osf]{libertine}
+\cnpkgcolors{
+  main   => cnpkgred ,
+  key    => yellow!40!brown ,
+  module => cnpkgblue ,
+  link   => black!90
+}
+
+\renewcommand*\othersectionlevelsformat[3]{%
+  \textcolor{main}{#3\autodot}\enskip}
+\renewcommand*\partformat{%
+  \textcolor{main}{\partname~\thepart\autodot}}
+
+\addcmds{
+  AddAxisLabel,
+  arrow,
+  calory,
+  ch,
+  chemfig,
+  chemsetup,
+  color,
+  command,
+  DeclareChemIUPAC,
+  draw,
+  ENcurve,
+  ENsetup,
+  fontfamily,
+  iso,
+  joule,
+  kilo,
+  lewis,
+  MakeOrigin,
+  mole,
+  node,
+  per,
+  schemestart,
+  schemestop,
+  selectfont,
+  setatomsep,
+  ShowEa,
+  ShowGain,
+  ShowNiveaus,
+  sisetup,
+  tert,
+  tikz,
+  transitionstatesymbol
+}
+\usepackage{endiagram,chemmacros,chemfig,ragged2e,fnpct}
+
+\usepackage{acro}
+\acsetup{short-format=\scshape}
+\DeclareAcronym{su}{su}{standard unit}
+\DeclareAcronym{CTAN}{ctan}{Comprehensive \TeX\ Archive Network}
+\DeclareAcronym{MWE}{mwe}{minimal working example}
+
+\begin{filecontents}{\jobname.ist}
+ heading_prefix "{\\bfseries "
+ heading_suffix "\\hfil}\\nopagebreak\n"
+ headings_flag  1
+ delim_0 "\\dotfill "
+ delim_1 "\\dotfill "
+ delim_2 "\\dotfill "
+ delim_r "\\nohyperpage{\\textendash}"
+ suffix_2p "\\nohyperpage{\\,f.}"
+ suffix_3p "\\nohyperpage{\\,ff.}"
+\end{filecontents}
+
+\begin{filecontents}{\jobname.bib}
+@book{brueckner,
+  author    = {Reinhard Br\"uckner},
+  title     = {Reaktionsmechanismen},
+  publisher = {Springer-Verlag Berlin Heidelberg},
+  edition   = {3.\,Auflage, 2.\,korrigierter Nachdruck},
+  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}
+}
+\end{filecontents}
+
+\usepackage[backend=biber,style=alphabetic]{biblatex}
+\addbibresource{\jobname.bib}
+
+\setlength{\marginparwidth}{1.5\marginparwidth}
+
+\ExplSyntaxOn
+\NewDocumentCommand \Default {g}
+  {
+    \hfill\llap
+      {
+        \IfNoValueTF { #1 }
+          {(initially~empty)}
+          {Default:~\code{#1}}
+      }
+    \newline
+  }
+\NewDocumentCommand \NoDefault {}
+  { \hfill \newline }
+\ExplSyntaxOff
+
+\makeindex
+\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
+(\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}.
+
+Basic knowledge of \TikZ/pgf \cite{tikz} is recommended.
+
+\section{Caveat}
+This package is in an experimental state. There is lots of code to clean up and
+there are many loose ends to be tied together until I'll be satisfied to publish
+this package as stable. However, as the unofficial release on my blog has gotten
+quite some interest\footnote{$\ge 400$ downloads} I decided to publish this
+experimental version on the \ac{CTAN} nonetheless.
+
+If you detect any bugs -- and I guess you will -- please write me a short email
+with a \ac{MWE} showing the undesired behaviour or report on issue on
+\url{https://www.bitbucket.org/cgnieder/endiagram}.
+
+\section{Before We Start}
+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}}.
+\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
+\code{|}; an underlined value is a default value that is used, if no value is
+given. The others need a value of a certain type like a number (\code{<num>}),
+arbitrary input (\code{<text>}), \TikZ\ options (\code{<tikz>}) \etc.
+
+As a rule commands are only defined inside the \env{endiagram}{} environment.
+
+Options can also be set up with this command:
+\begin{beschreibung}
+ \Befehl{ENsetup}[<module>]{<options>}
+\end{beschreibung}
+
+\begin{beispiel}[code only]
+ \ENsetup{option1 = value1, option2 = value2}
+ \ENsetup{module/option = value}
+ \ENsetup[module]{option = value}
+\end{beispiel}
+
+Options that belong to a module are specific to a command. The command
+\cmd{command} they belong to can \emph{only} have the options marked with
+\textcolor{module}{\code{command}} in his argument \oa{<options>}.
+
+All other options can also be set globally as package options. These are options
+which do \emph{not} belong to a module like for example the \key{draft} option
+(see page~\pageref{key:debug}):
+\begin{beispiel}[code only]
+ \usepackage[draft]{endiagram}
+\end{beispiel}
+
+\section{The Curve --  \cmd{ENcurve}}\secidx{curve}
+The potential energy curves are drawn inside the \env{endiagram}{\ldots}
+environment using the command \cmd{ENcurve}.
+\begin{beschreibung}
+ \Umg{endiagram}[<options>]{}
+ \Befehl{ENcurve}[<options>]{<level1>,<level2>,<level3>}
+\end{beschreibung}
+The command needs a comma separated list of relative energy levels.
+\cmd{ENcurve}{1,4,0} means the maximum is four times higher above the end level
+than the starting level.
+\begin{beispiel}
+\begin{endiagram}
+ \ENcurve{1,4,0}
+\end{endiagram}
+\end{beispiel}
+
+\cmd{ENcurve} can read any number of values but needs \emph{at least three}.
+Less values will cause an error.
+\begin{beispiel}[below]
+\begin{endiagram}
+ \ENcurve{1,5,2.5,4,0}
+\end{endiagram}
+\quad
+\begin{endiagram}[scale=.7]
+ \ENcurve{1,7,2.5,6,3,4,0}
+\end{endiagram}
+\end{beispiel}
+
+\subsection{Properties}
+\subsubsection{Scaling}\secidx[scaling]{curve}
+Values given to \cmd{ENcurve} are multiples of \ENdiagram's \ac{su}. As a default
+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{scale}{<factor>}\Default{1}
+\end{beschreibung}
+
+A changed \ac{su}:
+\begin{beispiel}
+\begin{endiagram}[unit=2em]
+ \ENcurve{1,4,0}
+\end{endiagram}
+\end{beispiel}
+
+Scaled by the factor \code{1.5}:
+\begin{beispiel}
+\begin{endiagram}[scale=1.5]
+ \ENcurve{1,4,0}
+\end{endiagram}
+\end{beispiel}
+
+\subsubsection{Influencing the position relative to the axes}\secidx[position]{curve}
+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}.
+\end{beschreibung}
+
+The default behaviour for comparison:
+\begin{beispiel}
+\begin{endiagram}
+ \ENcurve{1,4,0}
+\end{endiagram}
+\end{beispiel}
+
+\key{l-offset} controls the distance of the start of the $x$ axis to the start
+of the curve:
+\begin{beispiel}
+closer to the $y$ axis:\\
+\begin{endiagram}[l-offset=-1]
+ \ENcurve{1,4,0}
+\end{endiagram}
+\end{beispiel}
+
+\key{r-offset} controls the ``protruding'' of the $x$ axis after the curve:
+\begin{beispiel}
+$x$ axis extended to the right:\\
+\begin{endiagram}[r-offset=1]
+ \ENcurve{1,4,0}
+\end{endiagram}
+\end{beispiel}
+
+\key{offset} changes both values equally:
+\begin{beispiel}
+$x$ extended to the left and the right:\\
+\begin{endiagram}[offset=1]
+ \ENcurve{1,4,0}
+\end{endiagram}
+\end{beispiel}
+
+\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}).
+\end{beschreibung}
+the default increment between the levels can be changed.
+\begin{beispiel}[below]
+\begin{endiagram}
+ \ENcurve{1,4,0}
+\end{endiagram}
+\quad
+\begin{endiagram}
+ \ENcurve[step=3]{1,4,0}
+\end{endiagram}
+\end{beispiel}
+
+Sometimes a certain level should be shifted against the others. This is possible
+using an optional argument to the value of that level:
+\begin{beschreibung}
+ \Befehl{ENcurve}{<level>[<offset>],...}\NoDefault
+   \oa{<offset>} is a multiple of the \ac{su} (see page~\pageref{key:unit}) and is set
+   to \code{0} as default. The level will be shifted to the right (positive values)
+   or left (negative values).
+\end{beschreibung}
+\begin{beispiel}[below]
+\begin{endiagram}
+ \ENcurve{1,4,0}
+\end{endiagram}
+\quad
+\begin{endiagram}
+ \ENcurve{1,4[.5],0}
+\end{endiagram}
+\quad
+\begin{endiagram}
+ \ENcurve{1,4[-.5],0}
+\end{endiagram}
+\end{beispiel}
+
+\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}.
+\end{beschreibung}
+changes the shape of the curve.
+\begin{beispiel}[below]
+\begin{endiagram}
+ \ENcurve[looseness=0]{0,3,1}
+\end{endiagram}
+\quad
+\begin{endiagram}
+ \ENcurve{0,3,1}% corresponds looseness=.5
+\end{endiagram}
+\quad
+\begin{endiagram}
+ \ENcurve[looseness=1]{0,3,1}
+\end{endiagram}
+\end{beispiel}
+
+\subsubsection{Ending minima}\secidx[minima]{curve}
+Sometimes potential energy curves are drawn with local minima at the start and
+the end of the cuve. The option
+\begin{beschreibung}
+ \Option[ENcurve]{minima}{\default{true}|false}\Default{false}
+\end{beschreibung}
+en- or disables them:
+\begin{beispiel}
+\begin{endiagram}
+ \ENcurve[minima]{1,4,0}
+\end{endiagram}
+\end{beispiel}
+
+\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=.
+\end{beschreibung}
+\begin{beispiel}
+\begin{endiagram}
+ \ENcurve[tikz={red,dotted}]{0,3,1}
+\end{endiagram}
+\end{beispiel}
+
+\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.
+\end{beschreibung}
+
+No axes:
+\begin{beispiel}
+\begin{endiagram}[axes=false]
+ \ENcurve{1,4,0}
+\end{endiagram}
+\end{beispiel}
+
+All axes:
+\begin{beispiel}
+\begin{endiagram}[axes=all]
+ \ENcurve{1,4,0}
+\end{endiagram}
+\end{beispiel}
+
+Only the $x$ axis:
+\begin{beispiel}
+\begin{endiagram}[axes=x]
+ \ENcurve{1,4,0}
+\end{endiagram}
+\end{beispiel}
+
+Changed labels:
+\begin{beispiel}
+\begin{endiagram}[x-label-text=\footnotesize reaction coordinate]
+ \ENcurve{1,4,0}
+\end{endiagram}
+\end{beispiel}
+
+Different positions of the labels:
+\begin{beispiel}[below]
+\begin{endiagram}[
+  x-label=right,
+  y-label=above]
+ \ENcurve{1,4,0}
+\end{endiagram}
+\quad
+\begin{endiagram}[
+  x-label-pos=.7,
+  y-label-pos=.7,
+  y-label-angle=-90,
+  y-label-offset=5pt]
+ \ENcurve{1,4,0}
+\end{endiagram}
+\end{beispiel}
+
+Crazy setup:
+\begin{beispiel}
+\begin{endiagram}[x-axis={draw=blue,dashed,font=\color{green}}]
+ \ENcurve{1,4,0}
+\end{endiagram}
+\end{beispiel}
+\secidx*{axes}
+
+\subsection{Debugging Information}\secidx[debugging]{curve}\index{debugging}
+For precise adjustments of details -- particularly with the options and commands
+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}.
+\end{beschreibung}
+\begin{beispiel}[below]
+\begin{endiagram}[debug]
+ \ENcurve{1,4,0}
+\end{endiagram}
+\quad
+\begin{endiagram}[debug,unit=2em]
+ \ENcurve[step=3,minima]{1,4,0}
+\end{endiagram}
+\end{beispiel}
+Shown are a grid, the origin and the coordinates and names of the levels.
+Depending on the commands you're using you get more information.It is described
+with the commands they belong to.
+\secidx*{curve}
+
+\section{The Levels}\secidx{levels}
+\subsection{The \cmd{ShowNiveaus} Command}
+The command
+\begin{beschreibung}
+ \Befehl{ShowNiveaus}[<options>]
+\end{beschreibung}
+draws horizontal lines to the levels:
+\begin{beispiel}
+\begin{endiagram}
+ \ENcurve{3,4,0}
+ \ShowNiveaus
+\end{endiagram}
+\end{beispiel}
+
+\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.
+\end{beschreibung}
+
+Longer lines:
+\begin{beispiel}
+\begin{endiagram}
+ \ENcurve{3,4,0}
+ \ShowNiveaus[length=2]
+\end{endiagram}
+\end{beispiel}
+
+Without \key{shift} are centered to the extrema , \ie they protrude by half of
+the value specified with \key{length}.
+\begin{beispiel}[below]
+\begin{endiagram}
+ \ENcurve{3,4,0}
+ \ShowNiveaus[shift=.5]
+\end{endiagram}
+\quad
+\begin{endiagram}
+ \ENcurve{3,4,0}
+ \ShowNiveaus[length=2,shift=1]
+\end{endiagram}
+\end{beispiel}
+Maybe the examples in the next section will make it more clear why \key{shift}
+can be useful.
+
+\subsection{Choose Levels Explicitly}
+If you don't want to draw a line to every level you can use this option:
+\begin{beschreibung}
+ \Option[ShowNiveaus]{niveau}{<id1>,<id2>}\NoDefault
+   The \code{<id>} is the name of the level as shown by the \key{debug} option,
+   see page~\pageref{key:debug}.
+\end{beschreibung}
+
+The debug information helps in choosing the right level. The names of the levels
+follow the scheme \code{N-<number of curve>-<number of level>}.
+\begin{beispiel}[below]
+\begin{endiagram}[debug]
+ \ENcurve{3,4,0}
+\end{endiagram}
+\quad
+\begin{endiagram}
+ \ENcurve{3,4,0}
+ \ShowNiveaus[niveau=N1-2]
+\end{endiagram}
+\end{beispiel}
+
+Every level can have a different color, length and shift:
+\begin{beispiel}
+\begin{endiagram}
+ \ENcurve{3,4,0}
+ \ShowNiveaus[length=2,tikz=red,niveau=N1-2]
+ \ShowNiveaus[niveau=N1-1,shift=-.5]
+ \ShowNiveaus[niveau=N1-3,shift=.5]
+\end{endiagram}
+\end{beispiel}
+\secidx*{Niveaus}
+
+\section{The Energy Gain}\secidx{energy gain}
+\subsection{The \cmd{ShowGain} Command}
+The command
+\begin{beschreibung}
+ \Befehl{ShowGain}[<options>]
+\end{beschreibung}
+enables you the show the energy gain or loss of the reaction. It is always the
+difference between the first and the last level.
+\begin{beispiel}
+\begin{endiagram}
+ \ENcurve{3,4,0}
+ \ShowGain
+\end{endiagram}
+\end{beispiel}
+
+\subsection{Customization}
+The command has options to modify the appearance.
+\begin{beschreibung}
+ %%
+ \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-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]{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-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.
+\end{beschreibung}
+
+\begin{beispiel}
+\begin{endiagram}
+ \ENcurve{3,4,0}
+ \ShowGain[connect={dotted,red},offset=2]
+\end{endiagram}
+\end{beispiel}
+
+Using the \key{label} option:
+\begin{beispiel}[below]
+\begin{endiagram}
+ \ENcurve{3,4,0}
+ \ShowGain[label]
+\end{endiagram}
+\begin{endiagram}
+ \ENcurve{0,4,3}
+ \ShowGain[label]
+\end{endiagram}
+\begin{endiagram}
+ \ENcurve{3,4,0}
+ \ShowGain[label=exothermic]
+\end{endiagram}
+\end{beispiel}
+
+Connecting lines and levels are overlapping:
+\begin{beispiel}
+\begin{endiagram}
+ \ENcurve{3,4,0}
+ \ShowNiveaus
+ \ShowGain[connect=red]
+\end{endiagram}
+\end{beispiel}
+
+A possible solution:
+\begin{beispiel}
+\begin{endiagram}
+ \ENcurve{3,4,0}
+ \ShowNiveaus
+ \ShowGain[connect-from-line,connect=red]
+\end{endiagram}
+\end{beispiel}
+
+Better would be to set \cmd{ShowNiveaus} \emph{after} \cmd{ShowGain}, particularly
+if you're not using the default settings.
+\begin{beispiel}
+\begin{endiagram}
+ \ENcurve{3,4,0}
+ \ShowNiveaus[niveau=N1-1]
+ \ShowGain[connect={red,dotted}]
+\end{endiagram}
+\begin{endiagram}
+ \ENcurve{3,4,0}
+ \ShowGain[connect={red,dotted}]
+ \ShowNiveaus[niveau=N1-1]
+\end{endiagram}
+\end{beispiel}
+
+\subsection{Debugging Information}\index{debugging}\secidx[debugging]{energy gain}
+Using the \key{debug} option (see page~\pageref{key:debug}) gives you further
+information:
+\begin{beispiel}
+\begin{endiagram}[debug]
+ \ENcurve{3,4,0}
+ \ShowGain
+\end{endiagram}
+\end{beispiel}
+\secidx*{energy gain}
+
+\section{The Activation Energy}\secidx{activation energy}
+\subsection{The \cmd{ShowEa} Command}
+This command is similar to the commands \cmd{ShowNiveaus} and \cmd{ShowGain}.
+\begin{beschreibung}
+ \Befehl{ShowEa}[<options>]
+\end{beschreibung}
+It enables to show the activation energy:
+\begin{beispiel}
+\begin{endiagram}
+ \ENcurve{2,4,0}
+ \ShowEa
+\end{endiagram}
+\end{beispiel}
+
+The default behaviour shows the difference between the \emph{first} maximum
+after a \emph{previous} minimum to that minimum:
+\begin{beispiel}
+\begin{endiagram}
+ \ENcurve{2,0,4}
+ \ShowEa
+\end{endiagram}
+\end{beispiel}
+
+This also holds if there is more than one maximum. How you choose a different
+one is described in the next section.
+\begin{beispiel}
+\begin{endiagram}
+ \ENcurve{1,5,2.5,4,0}
+ \ShowEa
+\end{endiagram}
+\end{beispiel}
+
+\subsection{Choose Level Explicitly}
+The default behaviour is all right if there is only one maximum. If there are
+more one might want to choose a different one. The following options allow that.
+\begin{beschreibung}
+ \Option[ShowEa]{max}{first|all}\Default{first}
+   Show the difference to the first maximum or to all maxima.
+ \Option[ShowEa]{from}{\{(<coordinate1>)to(<coordinate2>)\}}\NoDefault
+   Specify the coordinates that should be connected. You can either use the
+   coordinates \code{(<x>,<y>)} or the name \code{(<name>)} of the node.
+\end{beschreibung}
+
+Using \key[ShowEa]{max}{all}:
+\begin{beispiel}
+\begin{endiagram}
+ \ENcurve{1,5,2.5,4,0}
+ \ShowEa[max=all]
+\end{endiagram}
+\end{beispiel}
+
+
+Since in most cases this won't be what you want you can specify the coordinates
+yourself. The option \key{debug} (see page~\pageref{key:debug}) may help.
+\begin{beispiel}[below]
+\begin{endiagram}[debug]
+ \ENcurve{1,5,2.5,4,0}
+ \ShowEa
+\end{endiagram}
+\quad
+\begin{endiagram}
+ \ENcurve{1,5,2.5,4,0}
+ \ShowEa[from={(0,1) to (6,4)}]
+\end{endiagram}
+
+\begin{endiagram}
+ \ENcurve{1,5,2.5,4,0}
+ \ShowEa[from={(N1-1) to (N1-3)}]
+\end{endiagram}
+\quad
+\begin{endiagram}
+ \ENcurve{1,5,2.5,4,0}
+ \ShowEa[from={(N1-5) to (N1-4)}]
+\end{endiagram}
+\end{beispiel}
+In every case the position of the vertical line is determined by the \emph{first}
+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.
+\end{beschreibung}
+
+\begin{beispiel}
+\begin{endiagram}
+ \ENcurve[step=4]{1,6,0}
+ \ShowEa[label,label-pos=.3]
+\end{endiagram}
+\end{beispiel}
+
+\begin{beispiel}
+\begin{endiagram}
+ \ENcurve{1,5,2.5,4,0}
+ \ShowEa[
+   from    = {(N1-1) to (N1-3)},
+   connect = {draw=none},
+   label   = endoth.]
+ \ShowEa[
+   from  = (N1-3) to (N1-5),
+   label = exoth.,
+   label-pos = .7]
+ \ShowGain[label=exoth.] 
+\end{endiagram}
+\end{beispiel}
+
+\subsection{Debugging Information}\index{debugging}\secidx[debugging]{activation energy}
+The \key{debug} option gives you further information.
+\begin{beispiel}[below]
+\begin{endiagram}[debug]
+ \ENcurve{1,5,2,3,0}
+ \ShowEa[max=all]
+\end{endiagram}
+\quad
+\begin{endiagram}[debug]
+ \ENcurve{1,5,2,3,0}
+ \ShowEa[from={(0,1) to (6,3)}]
+\end{endiagram}
+\end{beispiel}
+\secidx*{activation energy}
+
+\section{Several Curves in one Diagram}\secidx{several curves}
+It's easy to draw several curves. You only need to use \cmd{ENcurve} more than
+once.
+\begin{beispiel}
+\begin{endiagram}
+ \ENcurve[tikz=blue]{1,4,0}
+ \ENcurve[tikz=red]{1,2.5,0}
+ \draw[blue] (5,5) -- ++(1,0) node[black,right] {with enzyme};
+ \draw[red] (5,4) -- ++(1,0) node[black,right] {without enzyme};
+\end{endiagram}
+\end{beispiel}
+
+The commands \cmd{ShowNiveaus}, \cmd{ShowGain} and \cmd{ShowEa} always relate to
+the curve set at last. This means you can use them selectively.
+\begin{beispiel}
+\begin{endiagram}
+ \ENcurve[tikz=blue]{1,4,0}
+ \ShowEa[tikz={blue,<->}]
+ \ENcurve[tikz=red]{1,2.5,0}
+\end{endiagram}
+
+\begin{endiagram}
+ \ENcurve[tikz=blue]{1,4,0}
+ \ENcurve[tikz=red]{1,2.5,0}
+ \ShowEa[tikz={red,<->}]
+\end{endiagram}
+\end{beispiel}
+
+Using more than one curves explains the multiple numbering of the level names:
+\begin{beispiel}
+% the names of the levels (N1-1)
+% and (N1-3) are hidden behind
+% (N2-1) and (N2-3), resp.
+\begin{endiagram}[debug]
+ \ENcurve{1,4,0}
+ \ENcurve{1,2.5,0}
+\end{endiagram}
+
+\begin{endiagram}
+ \ENcurve[tikz=blue]{1,4,0}
+ \ENcurve[tikz=red]{1,2.5,0}
+ \draw[<->] (N1-2) -- (N2-2) ;
+\end{endiagram}
+\end{beispiel}
+
+Of course it's possible to choose different options for different curves. This
+means you can use curves with a different number of maxima.
+\begin{beispiel}
+\begin{endiagram}
+ \ENcurve[step=4]{1,6,0}
+ \ENcurve[
+   tikz={densely dotted}]
+  {1,4[1],2.5,3[-1],0}
+\end{endiagram}
+\end{beispiel}
+\secidx*{several curves}
+
+\section{Usage of Ti\textit{k}Z}\index{TikZ@\TIKZ}
+Since the \env{endiagram}{\ldots} environment only is a \code{tikzpicture}
+environment (well, more or less) you can use \TikZ commands inside it. This
+means you can easily add additional information to the diagram.
+\begin{beispiel}
+% needs the package `chemmacros'
+\begin{endiagram}
+ \ENcurve{1,5,2,3,0}
+ \ShowNiveaus[length=2,niveau={N1-2,N1-3,N1-4}]
+ \node[above,xshift=4pt] at (N1-2) {[\"UZ1]$^{\transitionstatesymbol}$} ;
+ \node[below] at (N1-3) {ZZ} ;
+ \node[above,xshift=4pt] at (N1-4) {[\"UZ2]$^{\transitionstatesymbol}$} ;
+\end{endiagram}
+\quad
+\begin{endiagram}
+ \ENcurve{2,3,0}
+ \draw[<-,red] (N1-2) -- ++(2,1) node[right] {transition state} ;
+\end{endiagram}
+\end{beispiel}
+
+\subsection{The Origin}\index{origin}
+The nodes \code{(origin-l)} and \code{(origin-r)} are set at the end of the
+environment. This means they are \emph{not} available inside the
+\env{endiagram}{\ldots} environment. If you want to use them you either need to
+look up their coordinates using the \key{debug} option (see
+page~\pageref{key:debug}) \ldots
+\begin{beispiel}
+\begin{endiagram}[y-label=above]
+ \ENcurve{1,3[.5],0}
+ \draw[dashed,help lines]
+   (N1-2) -- (N1-2 -| -1.5,-1)
+   node[left,black] {max} ;
+\end{endiagram}
+\end{beispiel}
+\ldots\ or use this option:
+\begin{beschreibung}
+ \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.
+\begin{beispiel}
+\begin{endiagram}[
+   y-label = above,
+   tikz    = {remember picture}]
+ \ENcurve{1,3[.5],0}
+\end{endiagram}
+\tikz[remember picture,overlay]{
+ \draw[dashed,help lines]
+   (N1-2) -- (N1-2 -| origin-l)
+   node[left,black] {max} ;
+}
+\end{beispiel}
+
+There is an easier way, though: you can use the following command \emph{after}
+drawing all curves:
+\begin{beschreibung}
+ \Befehl{MakeOrigin}\label{cmd:makeorigin}
+\end{beschreibung}
+
+\begin{beispiel}
+\begin{endiagram}[y-label = above]
+ \ENcurve{1,3[.5],0}
+ \MakeOrigin
+ \draw[dashed,help lines]
+   (N1-2) -- (N1-2 -| origin-l)
+   node[left,black] {max} ;
+\end{endiagram}
+\end{beispiel}
+
+\section{Axes Ticks and Labels}\secidx{axes ticks and labels}
+\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.
+\end{beschreibung}
+\begin{beispiel}
+\ENsetup{ticks,y-label=above}
+\begin{endiagram}
+ \ENcurve{1,5,2.5,4,0}
+\end{endiagram}
+\begin{endiagram}[ticks-step=2]
+ \ENcurve{1,5,2.5,4,0}
+\end{endiagram}
+\end{beispiel}
+These ticks obey the \key{energy-unit} option, see section~\ref{sec:reale_werte}.
+
+\subsection{The \cmd{AddAxisLabel} Command}
+% 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>;...}
+\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
+optional argument with which you can specify the label.
+
+The first variant also draws lines between the points specifiad and the $y$ axis.
+Internally this command calls \cmd{MakeOrigin}, see p.\,\pageref{cmd:makeorigin},
+which means it should be used \emph{after} drawing all curves.
+
+Example for the second variant:
+\begin{beispiel}
+\begin{endiagram}[y-label=above]
+ \ENcurve{1,3,2}
+ \AddAxisLabel*{1;2;3}
+\end{endiagram}
+\begin{endiagram}[y-label=above]
+ \ENcurve{1,3,2}
+ \AddAxisLabel*{1[10];2[20];3[30]}
+\end{endiagram}
+\end{beispiel}
+
+Example for the first variant:
+\begin{beispiel}
+\begin{endiagram}[y-label=above]
+ \ENcurve{1,3,2}
+ \AddAxisLabel{(N1-1)[$H_1$];(N1-3)[$H_2$]}
+\end{endiagram}
+\end{beispiel}
+
+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>]}
+\end{beschreibung}
+
+\begin{beispiel}
+\begin{endiagram}[y-label=above]
+ \ENcurve{1,3,2}
+ \AddAxisLabel*{1[10];2[20,{draw,fill=green!15}];3[30]}
+\end{endiagram}
+\begin{endiagram}[y-label=above]
+ \ENcurve{1,3,2}
+ \AddAxisLabel{(N1-1)[$H_1$];(N1-3)[$H_2$,{draw,font=\color{red},fill=green!15}]}
+\end{endiagram}
+\end{beispiel}
+
+\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.
+\end{beschreibung}
+
+\begin{beispiel}[below]
+\begin{endiagram}[y-label=above]
+ \ENcurve{1,3,2}
+ \AddAxisLabel{(2,3)[\"UZ]}
+\end{endiagram}
+\begin{endiagram}[y-label=above,x-label=right]
+ \ENcurve{1,3,2}
+ \AddAxisLabel[axis=x,connect=dotted]{(2,3)[\"UZ]}
+\end{endiagram}
+\begin{endiagram}[axes=all,y-label=above]
+ \ENcurve{1,3,2}
+ \AddAxisLabel[axis=y-r,connect=red]{(2,3)[\"UZ]}
+\end{endiagram}
+\end{beispiel}
+\secidx*{axes ticks and labels}
+
+\section{Actual Values}\secidx{actual values}\label{sec:reale_werte}
+\subsection{The Basics}
+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.
+\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}.
+
+\begin{beispiel}
+\begin{endiagram}[ticks,y-label=above,energy-step=10]
+ \ENcurve{1,3,2}
+\end{endiagram}
+\begin{endiagram}[y-label=above,energy-step=10,energy-zero=30]
+ \ENcurve{1,3,2}
+ \AddAxisLabel*{1;2;3}
+\end{endiagram}
+\end{beispiel}
+
+\begin{beispiel}
+\begin{endiagram}[y-label=above,energy-step=15,energy-zero=30,energy-unit=\kilo\joule]
+ \ENcurve{1,3,2}
+ \AddAxisLabel*{1;2;3}
+\end{endiagram}
+\begin{endiagram}[y-label=above,energy-step=10,energy-unit=\kilo\joule,energy-unit-separator={ in }]
+ \ENcurve{1,3,2}
+ \AddAxisLabel*{1;2;3}
+\end{endiagram}
+\end{beispiel}
+
+\begin{beispiel}
+\ENsetup{energy-unit=kJ,energy-step=10,energy-zero=.613,y-label-offset=20pt}
+\begin{endiagram}
+ \ENcurve{1.0613,4.3465,2.9876}
+ \ShowGain[label]
+\end{endiagram}
+
+\begin{endiagram}[energy-round-places]
+ \ENcurve{1.0613,4.3465,2.9876}
+ \ShowGain[label]
+\end{endiagram}
+\end{beispiel}
+
+\subsection{Impact on Other Commands}\label{ssec:real_einfluss}
+Using the option \key{energy-unit} changes the default labels of \cmd{ShowGain}
+and \cmd{ShowEa}. Now an actual value is shown:
+\begin{beispiel}[below]
+ % uses \DeclareSIUnit{\calory}{cal}
+\sisetup{per-mode = fraction}
+\ENsetup{
+  energy-step           = 100,
+  energy-unit           = \kilo\calory\per\mole,
+  energy-unit-separator = { in },
+  y-label               = above,
+  AddAxisLabel/font     = \fontfamily{fxlf}\selectfont\footnotesize
+}
+\begin{endiagram}[scale=1.5]
+ \ENcurve{2.232,4.174,.308}
+ \AddAxisLabel*{0;1;2;3;4}
+ \ShowEa[label,connect={draw=none}]
+ \ShowGain[label]
+\end{endiagram}
+\end{beispiel}
+
+This behaviour can be switched off, though:
+\begin{beschreibung}
+ \Option{calculate}{\default{true}|false}\Default{true}
+\end{beschreibung}
+\begin{beispiel}
+ % uses \DeclareSIUnit{\calory}{cal}
+\sisetup{per-mode = fraction}
+\ENsetup{
+  energy-step           = 100,
+  energy-unit           = \kilo\calory\per\mole,
+  energy-unit-separator = { in },
+  y-label               = above,
+  AddAxisLabel/font     = \footnotesize,
+}
+\begin{endiagram}[scale=1.5,calculate=false]
+ \ENcurve{2.232,4.174,.308}
+ \AddAxisLabel*{0;1;2;3;4}
+ \ShowEa[label,connect={draw=none}]
+ \ShowGain[label]
+\end{endiagram}
+\end{beispiel}
+\secidx*{Actual values}
+
+\section{Example}
+The illustration of the Bell-Evans-Polanyi principle (figure~\ref{fig:bell-evans-polanyi})
+serves as an example for a more complex usage. One reaction is coloured as it
+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]
+\centering
+\setatomsep{1.5em}
+\DeclareChemIUPAC\iso{\textit{i}}
+\chemsetup[chemformula]{font-family=fxl}
+\ENsetup{
+  ENcurve/minima,
+  AddAxisLabel/font=\fontfamily{fxlf}\selectfont\footnotesize
+}
+\begin{endiagram}[
+   tikz         = {yscale=1.5}, scale        = 1.7,
+   y-label      = above,        y-label-text = $\Delta H$,
+   x-label      = right,        x-label-text = RK,
+   energy-step  = 10]
+ \ENcurve{0,3.5,1}
+ \ENcurve[tikz=red]{0,3.7,.4}
+ \ENcurve{0,4.3[.2],2.4}
+ \ENcurve{0,4.7[.3],2.7}
+ \ENcurve{0,4.9[.35],2.9}
+ \ENcurve{0,5.2[.4],3.3}
+ \AddAxisLabel*{1;2;3;4;6}
+ \AddAxisLabel{(N1-1)[0];(N1-2)[35];(N2-2)[37];(N3-2)[43];(N4-2)[47];(N5-2)[49];(N6-2)[52]}
+ \draw[right] (N1-3) ++ (1,0) node {\small \ch{2 "\chemfig{=_[:30]-[::-60]\lewis{0.,}}~" + N2} } ;
+ \draw[right,red] (N2-3) ++ (1,-.3) node {\small \ch{2 "\chemfig{[:-60]*6(=-=-(-\lewis{0.,})=-)}~" + N2} } ;
+ \draw[right] (N3-3) ++ (1,-.2) node {\small \ch{2 "\tert-\lewis{0.,Bu}~" + N2} } ;
+ \draw[right] (N4-3) ++ (1,-.1) node {\small \ch{2 "\iso-\lewis{0.,Pr}~" + N2} } ;
+ \draw[right] (N5-3) ++ (1,0) node {\small \ch{2 "\lewis{0.,Et}~" + N2} } ;
+ \draw[right] (N6-3) ++ (1,0) node {\small \ch{2 "\lewis{0.,Me}~" + N2} } ;
+ \draw[above,font=\fontfamily{fxlf}\selectfont\footnotesize]
+   (N1-3) node {10} (N2-3) node[red] {4}
+   (N3-3) node {24} (N4-3) node {27}
+   (N5-3) node {29} (N6-3) node {33} ;
+\end{endiagram}
+
+\setatomsep{2em}
+\schemestart
+ \chemfig{R-[:30]N=N-[:30]R}
+ \arrow{->[$\Delta$]}[,2.1]
+ \ch{2 "\lewis{0.,R}~" + N2}
+\schemestop
+\caption{\label{fig:bell-evans-polanyi}Enthalpie-Entwicklung entlang
+der Reaktionskoordinate bei einer Serie von Thermolysen aliphatischer
+Azoverbindungen. Alle Thermolysen dieser Serie -- mit Ausnahme der
+farbig hervorgehobenen -- folgen dem Bell-Evans-Polanyi-Prinzip~\cite{brueckner}.}
+\end{figure}
+\end{beispiel}
+
+\clearpage
+{\RaggedRight
+\printbibliography}
+
+\setindexpreamble{Section titles are indicated \textbf{bold}, packages
+\textsf{sans serif}, commands \code{\textbackslash\textcolor{code}{brown}},
+ options \textcolor{key}{\code{yellow}} and modules \textcolor{module}{\code{blue}}.
+ \par\bigskip}
+\printindex
+
+\end{document}
\ No newline at end of file
-- 
cgit v1.2.3

