% -------------------
% Package tikzorbital
% -------------------
%
% This package provides several commands in order to draw atomic orbitals and
% molecular diagrams.
%
% Germain Vallverdu <[email protected]>
% 05 decembre 2012
% http://gvallver.perso.univ-pau.fr/
%
% Licence : LaTeX Project Public Licence
% http://www.latex-project.org/lppl.txt
%
% Feel free to contact me if you have any ideas, suggestions or bugs report !
%
% Change
% ------
% 27/02/2013 : add -px, -py, -pz orbital type
% 05/03/2015 : add satom macro, with scaling options for each lobe
%
% -----------------------------------------------------------------------------
\NeedsTeXFormat{LaTeX2e}
\ProvidesPackage{tikzorbital}[2012/12/05 draw atomic orbitals and molecular diagrams with tikz]
% -----------------------------------------------------------------------------

\RequirePackage{tikz}
\usetikzlibrary{shapes}
\RequirePackage{ifthen}

\pgfdeclarelayer{background}
\pgfdeclarelayer{main}
\pgfdeclarelayer{foreground}
\pgfsetlayers{background,main,foreground}

% -----------------------------------------------------------------------------
% keys in order to submit tikz command to macro
% -----------------------------------------------------------------------------
\pgfkeys{/tikz/.cd,
   execute style/.style = {#1},
   execute macro/.style = {execute style/.expand once=#1}
}

% -----------------------------------------------------------------------------
% commande \drawLevel[key = value]{name}
% -----------------------------------------------------------------------------
% draw a level with a given name in order to draw molecular diagrams
%
%  argument
%     name       : base name of level anchor.
%
%  options
%     elec       : Number of electrons : up, down, updown or pair
%     pos        : left position of the level
%     width      : level widht
%     style      : level style (a tikzstyle)
%     spinstyle  : style of arrows which represents electrons (a tikzstyle)
%     spinlength : length of spin arrows
% -----------------------------------------------------------------------------

\pgfkeys{/tikzorbital/drawLevel/.cd,
% number of electron in the level : up, down, updown or pair
   elec/.store in = \drawLevel@elec,
   elec/.default = no,
% position of the left anchor of the level
   pos/.store in = \drawLevel@pos,
   pos/.default = {(0,0)},
% width of levels
   width/.store in = \drawLevel@width,
   width/.default = 2,
% style of levels
   style/.store in = \drawLevel@style,
   style/.default = {line width = 2pt, color = black!80, line cap = round},
% style of arrows
   spinstyle/.store in = \drawLevel@spinstyle,
   spinstyle/.default = {very thick, color = red!80, -stealth},
% length of spin arrows
   spinlength/.store in = \drawLevel@spinlength,
   spinlength/.default = 1,
% execute options
   elec, pos, width, style, spinstyle, spinlength
}

% the drawLevel command
\newcommand{\drawLevel}[2][]{%
   \begingroup
   \pgfkeys{/tikzorbital/drawLevel/.cd, #1}
   \def\drawLevel@name{#2}

   \draw[execute macro = \drawLevel@style]
       \drawLevel@pos
       node (left \drawLevel@name) {}
       -- ++ (\drawLevel@width, 0)
       node (right \drawLevel@name) {}
       node[pos=0.5] (middle \drawLevel@name) {}
       node[pos=0.3] (pos1) {}
       node[pos=0.7] (pos2) {};

   \ifthenelse{\equal{\drawLevel@elec}{updown} \or \equal{\drawLevel@elec}{pair}}{
       \draw[execute macro = \drawLevel@spinstyle]
           (pos1.center) ++ (0,-\drawLevel@spinlength/2) --
                         ++ (0,\drawLevel@spinlength);
       \draw[execute macro = \drawLevel@spinstyle]
           (pos2.center) ++ (0, \drawLevel@spinlength/2) --
                         ++ (0,-\drawLevel@spinlength);
   }{
       \ifthenelse{\equal{\drawLevel@elec}{up}}{
           \draw[execute macro = \drawLevel@spinstyle]
               (middle #2.center) ++ (0,-\drawLevel@spinlength/2) --
                                  ++ (0,\drawLevel@spinlength);
       }{
           \ifthenelse{\equal{\drawLevel@elec}{down}}{
               \draw[execute macro = \drawLevel@spinstyle]
                   (middle #2.center) ++(0,\drawLevel@spinlength/2) --
                                      ++ (0,-\drawLevel@spinlength);
           }{
           }
       }
   }
   \endgroup
}

% -----------------------------------------------------------------------------
% some customization of orbital
% -----------------------------------------------------------------------------

% inner color for orbital filling
\colorlet{innerColor}{black!10}

% color for orbital drawing
\colorlet{drawColor}{black!80}

% more style for lobe orbital drawing
\newcommand{\setOrbitalDrawing}[1]{\def\orbitalDrawing{#1}}
\setOrbitalDrawing{thick}

% -----------------------------------------------------------------------------
% inner \@alobe command
% -----------------------------------------------------------------------------
% Draw one lobe of a p or d atomic orbital, at a given position with a given scale,
% color, rotation and opacity. Draw zero, one or two balls which represent electrons.
%
% arguments
%     #1 : position
%     #2 : rotation
%     #3 : scale
%     #4 : color
%     #5 : number of electron
%     #6 : opacity
% -----------------------------------------------------------------------------
\newcommand{\@alobe}[6]{
   \begin{scope}[rotate around = {#2:#1}]
       % draw orbital lobe
       \begin{pgfonlayer}{background}
           \draw[draw = drawColor, outer color = #4, inner color = innerColor,
                 opacity = #6, execute macro = \orbitalDrawing]
               #1 .. controls ++ (#3, #3) and ++ (#3, - #3) .. #1;
       \end{pgfonlayer}

       %Coordinates of the electrons
       \path #1 ++ (0.50 * #3, 0) node (e1) {};
       \path #1 ++ (0.25 * #3, 0) node (e2) {};
   \end{scope}

   % Draw the electrons
   \ifnum#5>0
       \foreach \n in {1,...,#5} {
           \shade[ball color = #4] (e\n) circle (1mm);
       }
   \fi
}

% -----------------------------------------------------------------------------
% commande \orbital[key = value]{type}
% -----------------------------------------------------------------------------
% draw an atomic orbital of a given type.
%
%  argument
%     type    : lobe, s, px, py, pz, dxz, dyz, dxy, dz2, dx2y2
%
%  options
%     pos     : left position of the level
%     pcolor  : color of the positive lobe
%     ncolor  : color of the negative lobe
%     scale   : scaling factor
%     opacity : opacity of the orbital
%     rotate  : rotate of the AO (lobe type only)
%     nelec   : number of electron (lobe type only)
% -----------------------------------------------------------------------------

% define options
\pgfkeys{/tikzorbital/orbital/.cd,
% position of the orbital
   pos/.store in = \orbital@pos,
   pos/.default = {(0,0)},
% color of the positive lobe
   pcolor/.store in = \orbital@pcolor,
   pcolor/.default = blue,
% color of the negative lobe
   ncolor/.store in = \orbital@ncolor,
   ncolor/.default = black!30,
% color for s type
   color/.store in = \orbital@color,
   color/.default = empty,
% scale factor
   scale/.store in = \orbital@scale,
   scale/.default = 1,
% opacity of the orbital
   opacity/.store in = \orbital@opacity,
   opacity/.default = 1.,
% lobe type options
% rotation of the orbital
   rotate/.store in = \orbital@rotate,
   rotate/.default = 0,
% number of electrons
   nelec/.store in = \orbital@nelec,
   nelec/.default = 0,
% execute options
   pos, pcolor, ncolor, scale, opacity, rotate, nelec, color
}

% orbital command
\newcommand{\orbital}[2][]{
   \begingroup
   \pgfkeys{/tikzorbital/orbital/.cd, #1}

   % orbital type
   \def\orbital@type{#2}

   % general style
   \tikzstyle{base} = [draw = drawColor, thick, inner color = innerColor,
                       circle, opacity = \orbital@opacity,
                       execute macro = \orbitalDrawing]

   % check if color was setted
   \ifthenelse{\equal{\orbital@color}{empty}}{
       \pgfkeys{/tikzorbital/orbital/.cd, color = \orbital@pcolor}
   }{}

   % draw the whished orbital
   \ifthenelse{\equal{\orbital@type}{lobe}}{
       \@alobe{\orbital@pos}{\orbital@rotate}{\orbital@scale}{\orbital@color}{\orbital@nelec}{\orbital@opacity}
   }{
   \ifthenelse{\equal{\orbital@type}{py}}{
       \@alobe{\orbital@pos}{0}{\orbital@scale}{\orbital@pcolor}{0}{\orbital@opacity}
       \@alobe{\orbital@pos}{180}{\orbital@scale}{\orbital@ncolor}{0}{\orbital@opacity}
   }{
   \ifthenelse{\equal{\orbital@type}{-py}}{
       \@alobe{\orbital@pos}{180}{\orbital@scale}{\orbital@pcolor}{0}{\orbital@opacity}
       \@alobe{\orbital@pos}{0}{\orbital@scale}{\orbital@ncolor}{0}{\orbital@opacity}
   }{
   \ifthenelse{\equal{\orbital@type}{pz}}{
       \@alobe{\orbital@pos}{90}{\orbital@scale}{\orbital@pcolor}{0}{\orbital@opacity}
       \@alobe{\orbital@pos}{270}{\orbital@scale}{\orbital@ncolor}{0}{\orbital@opacity}
   }{
   \ifthenelse{\equal{\orbital@type}{-pz}}{
       \@alobe{\orbital@pos}{270}{\orbital@scale}{\orbital@pcolor}{0}{\orbital@opacity}
       \@alobe{\orbital@pos}{90}{\orbital@scale}{\orbital@ncolor}{0}{\orbital@opacity}
   }{
   \ifthenelse{\equal{\orbital@type}{px}}{
       \node[base, outer color = \orbital@ncolor, scale = \orbital@scale * 1.8,
             xshift = 2pt, yshift = 2pt] at \orbital@pos {};
       \node[base, outer color = \orbital@pcolor, scale = \orbital@scale * 1.8]
           at \orbital@pos {};
   }{
   \ifthenelse{\equal{\orbital@type}{-px}}{
       \node[base, outer color = \orbital@pcolor, scale = \orbital@scale * 1.8,
             xshift = 2pt, yshift = 2pt] at \orbital@pos {};
       \node[base, outer color = \orbital@ncolor, scale = \orbital@scale * 1.8]
           at \orbital@pos {};
   }{
   \ifthenelse{\equal{\orbital@type}{dyz}}{
       \@alobe{\orbital@pos}{45}{\orbital@scale}{\orbital@pcolor}{0}{\orbital@opacity}
       \@alobe{\orbital@pos}{135}{\orbital@scale}{\orbital@ncolor}{0}{\orbital@opacity}
       \@alobe{\orbital@pos}{225}{\orbital@scale}{\orbital@pcolor}{0}{\orbital@opacity}
       \@alobe{\orbital@pos}{315}{\orbital@scale}{\orbital@ncolor}{0}{\orbital@opacity}
   }{
   \ifthenelse{\equal{\orbital@type}{dxz}}{
       \@alobe{\orbital@pos}{80}{\orbital@scale}{\orbital@ncolor}{0}{\orbital@opacity}
       \@alobe{\orbital@pos}{280}{\orbital@scale}{\orbital@pcolor}{0}{\orbital@opacity}
       \@alobe{\orbital@pos}{100}{\orbital@scale}{\orbital@pcolor}{0}{\orbital@opacity}
       \@alobe{\orbital@pos}{260}{\orbital@scale}{\orbital@ncolor}{0}{\orbital@opacity}
   }{
   \ifthenelse{\equal{\orbital@type}{dxy}}{
       \@alobe{\orbital@pos}{10}{\orbital@scale}{\orbital@ncolor}{0}{\orbital@opacity}
       \@alobe{\orbital@pos}{170}{\orbital@scale}{\orbital@pcolor}{0}{\orbital@opacity}
       \@alobe{\orbital@pos}{350}{\orbital@scale}{\orbital@pcolor}{0}{\orbital@opacity}
       \@alobe{\orbital@pos}{190}{\orbital@scale}{\orbital@ncolor}{0}{\orbital@opacity}
   }{
   \ifthenelse{\equal{\orbital@type}{dx2y2}}{
       \begin{pgfonlayer}{background}
       \node[base, outer color = \orbital@pcolor, scale = \orbital@scale * 1.8,
             xshift = 2pt, yshift = 2pt] at \orbital@pos {};
       \end{pgfonlayer}
       \@alobe{\orbital@pos}{0}{\orbital@scale}{\orbital@ncolor}{0}{\orbital@opacity}
       \@alobe{\orbital@pos}{180}{\orbital@scale}{\orbital@ncolor}{0}{\orbital@opacity}
       \node[base, outer color = \orbital@pcolor, scale = \orbital@scale * 1.8]
           at \orbital@pos {};
   }{
   \ifthenelse{\equal{\orbital@type}{dz2}}{
       \@alobe{\orbital@pos}{270}{\orbital@scale}{\orbital@pcolor}{0}{\orbital@opacity}
       \begin{pgfonlayer}{background}
       \node[ellipse, minimum width = \orbital@scale * .8cm,
             minimum height = \orbital@scale * .3cm, draw = drawColor,
             inner color = innerColor, outer color = \orbital@ncolor,
             execute macro = \orbitalDrawing]
           at \orbital@pos {};
       \end{pgfonlayer}
       \@alobe{\orbital@pos}{90}{\orbital@scale}{\orbital@pcolor}{0}{\orbital@opacity}
   }{
   \ifthenelse{\equal{\orbital@type}{s}}{
       \node[base, outer color = \orbital@color, scale = \orbital@scale * 1.8]
           at \orbital@pos {};
   }{
       \node[red] at \orbital@pos {orbital type unknown};
   }}}}}}}}}}}}}
   \endgroup
}

%
% other possibility for dxy and dxz atomic orbital
% ------------------------------------------------
%
% dxz
%    \begin{scope}[xshift = 2.2pt, yshift = 2pt]
%        \@alobe{\orbital@pos}{90}{\orbital@scale}{\orbital@ncolor}{0}{\orbital@opacity}
%        \@alobe{\orbital@pos}{270}{\orbital@scale}{\orbital@pcolor}{0}{\orbital@opacity}
%    \end{scope}
%    \@alobe{\orbital@pos}{90}{\orbital@scale}{\orbital@pcolor}{0}{\orbital@opacity}
%    \@alobe{\orbital@pos}{270}{\orbital@scale}{\orbital@ncolor}{0}{\orbital@opacity}
%
% dxy
%    \begin{scope}[xshift = 2.2pt, yshift = 2pt]
%        \@alobe{\orbital@pos}{10}{\orbital@scale}{\orbital@ncolor}{0}{\orbital@opacity}
%        \@alobe{\orbital@pos}{170}{\orbital@scale}{\orbital@pcolor}{0}{\orbital@opacity}
%    \end{scope}
%    \@alobe{\orbital@pos}{350}{\orbital@scale}{\orbital@pcolor}{0}{\orbital@opacity}
%    \@alobe{\orbital@pos}{190}{\orbital@scale}{\orbital@ncolor}{0}{\orbital@opacity}
%
% -------------------------------------------------

% -----------------------------------------------------------------------------
% commande \atom[options]{lobes}
% -----------------------------------------------------------------------------
% quickly draw an atom with several orbital lobes around it.
% DEPRECATED, use satom insteed.
%
%  argument
%     lobes   : A comma separated list lobe definition with
%                  color/rotation-angle/anchor/number of electrons
%
%  options
%     pos     : position of the atom
%     name    : name of the atom, also used to label the node
%     color   : color of the atom
%     opacity : opacity of the orbital
%     scale   : scaling factor
% -----------------------------------------------------------------------------

% define options
\pgfkeys{/tikzorbital/atom/.cd,
% position of the atom
   pos/.store in = \atom@pos,
   pos/.default = {(0,0)},
% atom name
   name/.store in = \atom@name,
   name/.default = X,
% color of the atom
   color/.store in = \atom@color,
   color/.default = green,
% opacity of the orbitals
   opacity/.store in = \atom@opacity,
   opacity/.default = .8,
% scaling factor
   scale/.store in = \atom@scale,
   scale/.default = 1.,
% execute options
   pos, name, color, opacity, scale
}

% atom definition
\newcommand{\atom}[2][]{
   \begingroup
   \pgfkeys{/tikzorbital/atom/.cd, #1}
   \colorlet{atomColor}{\atom@color}
   \node[shape = circle, thick, inner sep = 0pt, minimum size = 1.5em,
         draw = atomColor!40, color = atomColor!70!gray, fill = atomColor!20,
         scale = \atom@scale]
         at \atom@pos (\atom@name) {\atom@name};
   \def\s{1.}
   \foreach \acolor/\rot/\anchor/\Ne in {#2} {
       \@alobe{(\atom@name.\anchor)}{\rot}{1.5*\atom@scale}{\acolor}{\Ne}{\atom@opacity}
   }
   \endgroup
}

% -----------------------------------------------------------------------------
% commande \satom[options]{lobes}
% -----------------------------------------------------------------------------
% quickly draw an atom with several orbital lobes around it
%
%  argument
%     lobes   : A comma separated list lobe definition with
%                  color/rotation-angle/anchor/number of electrons/scale
%
%  options
%     pos     : position of the atom
%     name    : name of the atom, also used to label the node
%     color   : color of the atom
%     opacity : opacity of the orbital
%     scale   : global scaling factor
% -----------------------------------------------------------------------------

% define options
\pgfkeys{/tikzorbital/satom/.cd,
% position of the atom
   pos/.store in = \satom@pos,
   pos/.default = {(0,0)},
% atom name
   name/.store in = \satom@name,
   name/.default = X,
% color of the atom
   color/.store in = \satom@color,
   color/.default = green,
% opacity of the orbitals
   opacity/.store in = \satom@opacity,
   opacity/.default = .8,
% scaling factor
   scale/.store in = \satom@scale,
   scale/.default = 1.,
% execute options
   pos, name, color, opacity, scale
}

% atom definition
\newcommand{\satom}[2][]{
   \begingroup
   \pgfkeys{/tikzorbital/satom/.cd, #1}
   \colorlet{atomColor}{\satom@color}
   \node[shape = circle, thick, inner sep = 0pt, minimum size = 1.5em,
         draw = atomColor!40, color = atomColor!70!gray, fill = atomColor!20,
         scale = \satom@scale]
         at \satom@pos (\satom@name) {\satom@name};
   \foreach \acolor/\rot/\anchor/\Ne/\s in {#2} {
       \@alobe{(\satom@name.\anchor)}{\rot}{1.5*\s*\atom@scale}{\acolor}{\Ne}{\satom@opacity}
   }
   \endgroup
}

%% end of file %%

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