pes.sty

%%
%% This is file `pes.sty',
%% generated with the docstrip utility.
%%
%% The original source files were:
%%
%% pes.dtx  (with options: `package')
%% ---------------------------------------------------------------
%% pes --- Potential energy surface diagrams
%% Maintained by Sverre Loeyland
%% Contact: https://github.com/sverl/pes
%% Released under the LaTeX Project Public License v1.3c or later
%% See https://www.latex-project.org/lppl.txt
%% ---------------------------------------------------------------
%% Copyright (C) 2018 by
%%   Sverre Loeyland https://github.com/sverl/pes
%% 
%% It may be distributed and/or modified under the conditions of
%% the LaTeX Project Public License (LPPL), either version 1.3c of
%% this license or (at your option) any later version. The latest
%% version of this license is in the file:
%% 
%%    https://www.latex-project.org/lppl.txt
%% 
%% This work is "maintained" (as per LPPL maintenance status) by
%%   Sverre Loeyland.
%% 
%% This work consists of the files pes.dtx and
%%                                 makefile
%%           and the derived files pes.ins,
%%                                 pes.pdf,
%%                                 pes.sty and
%%                                 README.md
%% ---------------------------------------------------------------
\RequirePackage{xparse}
\ProvidesExplPackage
  {pes} {2018/06/07} {1.0}
  {Potential energy surface diagrams}

\RequirePackage{siunitx}
\DeclareSIUnit[number-unit-product = {}] \Hartree {Ha}

\RequirePackage{pgfplots}
\pgfplotsset{compat=1.15}
\keys_define:nn {pes} {
  env .tl_set:N = \__pes_env,
  env .initial:n = {figure},

  width .tl_set:N = \__pes_width,
  width .initial:n = {\axisdefaultwidth},

  height .tl_set:N = \__pes_height,
  height .initial:n = {\axisdefaultheight},

  xlabel .tl_set:N = \__pes_xlabel,
  xlabel .initial:n = {reaction~coordinate},

  ylabel .tl_set:N = \__pes_ylabel,
  ylabel .initial:n = {$E/\si{\Hartree}$},
}
\ProcessKeysOptions{pes}
\keys_define:nn {pes/env} {
  env .choice:,
  env / none .code:n = { \tl_set_eq:NN \__pes_env \c__pes_env_none },
  env / .code:n = { \tl_set_eq:NN \__pes_env figure },
  env / unknown .code:n = { \tl_set_eq:NN \__pes_env #1 },

  width .tl_set:N = \__pes_width,
  width .default:n = {\axisdefaultwidth},

  height .tl_set:N = \__pes_height,
  height .default:n = {\axisdefaultheight},

  xlabel .tl_set:N = \__pes_xlabel,
  xlabel .default:n = {reaction~coordinate},

  ylabel .tl_set:N = \__pes_ylabel,
  ylabel .default:n = {$E/\si{\Hartree}$},

  caption .tl_set:N = \__pes_caption,

  label .tl_set:N = \__pes_label,

  zero .tl_set:N = \__pes_zero,
  zero .initial:n = {0},
}
\NewDocumentEnvironment{pes}{O{}}{
  \keys_set:nn {pes/env}{#1}

  \tl_if_eq:NNTF \__pes_env \__pes_env_none {} {
    \begin{\__pes_env}
    \centering
  }
    \begin{tikzpicture}
    \begin{axis}[width=\__pes_width,
    height=\__pes_height,
    axis~lines=left,
    enlarge~x~limits=0.2,
    enlarge~y~limits=0.2,
    xlabel=\__pes_xlabel,
    ylabel=\__pes_ylabel,
    xmajorticks=false]
  }{
    \end{axis}
    \end{tikzpicture}

    \tl_if_empty:NF \__pes_caption {\caption{\__pes_caption}}
    \tl_if_empty:NF \__pes_label {\label{\__pes_label}}

    \tl_if_eq:NNTF \__pes_env \__pes_env_none {} {
      \end{\__pes_env}
   }
}
\tikzset{coord/.style={mark=none}}
\tikzset{level/.style={minimum~width=8mm}}
\tikzset{levelline/.style={ultra~thick}}
\tikzset{levellabel/.style={node~distance=1em}}
\NewDocumentCommand{\level}{mmmo}{
  \addplot[coord]coordinates{(#2,#3-\__pes_zero)}
  node(#1)[level]{}
  \IfValueT{#4}{
    node[graphics]{#4}
  };
  \draw[levelline](#1.west)--(#1.east);
  \node[levellabel,below~of=#1]{#1};
}
\tikzset{edge/.style={}}
\NewDocumentCommand{\edge}{mm}{
  \draw[edge](#1.east)--(#2.west);
}
\endinput
%%
%% End of file `pes.sty'.