% --------------------------------------------------------------------------
% the BOHR package
%
% simple atom representation according to the Bohr model
%
% --------------------------------------------------------------------------
% Clemens Niederberger
% Web: https://bitbucket.org/cgnieder/bohr/
% E-Mail: contact@mychemistry.eu
% --------------------------------------------------------------------------
% Copyright 2012-2015 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.
% --------------------------------------------------------------------------
% If you have any ideas, questions, suggestions or bugs to report, please
% feel free to contact me.
% --------------------------------------------------------------------------
\newcommand*\@bohr@date{2015/06/24}
\newcommand*\@bohr@version{v1.0}
\newcommand*\@bohr@description{simple atom representation according to the Bohr model}
\ProvidesPackage{bohr}[\@bohr@date\space \@bohr@version\space \@bohr@description]
\RequirePackage{tikz,pgfopts,elements}
% --------------------------------------------------------------------------
% message handling
\newcommand*\@bohr@error@message{%
For details have a look at the `bohr' manual.%
}
\newrobustcmd*\@bohr@error[1]{\PackageError{bohr}{#1}{#1 \@bohr@error@message}}
\newrobustcmd*\@bohr@warning[1]{\PackageWarning{bohr}{#1}}
\newrobustcmd*\@bohr@warningnoline[1]{\PackageWarningNoLine{bohr}{#1}}
\newrobustcmd*\@bohr@info[1]{\PackageInfo{bohr}{#1}}
\newrobustcmd*\@bohr@expand@arg[2]{%
\edef\@bohr@tmpa{{#2}}%
\expandafter#1\@bohr@tmpa
}
\newrobustcmd*\@bohr@expand@second@arg[3]{%
\edef\@bohr@tmpa{{#3}}%
\def\@bohr@tmpb{{#2}}%
\expandafter\expandafter\expandafter#1\expandafter\@bohr@tmpb\@bohr@tmpa
}
% --------------------------------------------------------------------------
% options
\newcommand*\@bohr@name@options{}
\newcommand*\@bohr@write@atom[1]{#1}
\newcommand*\@bohr@nucleus@radius{1em}
\newcommand*\@bohr@electron@options{blue!50!black!50}
\newcommand*\@bohr@electron@radius{1.5pt}
\newcommand*\@bohr@shell@dist{1em}
\newcommand*\@bohr@nucleus@options{draw=black!80,fill=black!10,opacity=.25}
\newcommand*\@bohr@shell@options{draw=blue!75,thin}
\newbool{bohr@insert@symbol}
\newbool{bohr@insert@number}
\newcommand*\@bohr@insert@symbol[2]{%
\ifbool{bohr@insert@symbol}
{%
\ifblank{#2}
{\@elements@get@atom@symbol{#1}}
{\@bohr@write@atom{#2}}%
}
{\@bohr@write@atom{#2}}%
}
\newcommand\@bohr@add@options@to[2]{%
\edef#1{\expandonce#1,\unexpanded{#2}}%
}
\newcommand*\@bohr@option@deprecated[2]{%
\@bohr@warning{option `#1' has deprecated, use `#2' instead}%
}
\pgfkeys{
bohr/.cd,
insert-symbol/.is if = bohr@insert@symbol ,
insert-number/.is if = bohr@insert@number ,
insert-missing/.is choice,
insert-missing/true/.code =
\booltrue{bohr@insert@symbol}\booltrue{bohr@insert@number} ,
insert-missing/false/.code =
\boolfalse{bohr@insert@symbol}\boolfalse{bohr@insert@number} ,
insert-missing/.default = true ,
atom-style/.code = \def\@bohr@write@atom{#1} ,
name-options-set/.code = \def\@bohr@name@options{#1} ,
name-options-add/.code =
\@bohr@add@options@to\@bohr@name@options{#1} ,
nucleus-radius/.code = \def\@bohr@nucleus@radius{#1} ,
nucleus-options-set/.code = \def\@bohr@nucleus@options{#1} ,
nucleus-options-add/.code =
\@bohr@add@options@to\@bohr@nucleus@options{#1} ,
electron-radius/.code = \def\@bohr@electron@radius{#1} ,
electron-options-set/.code = \def\@bohr@electron@options{#1} ,
electron-options-add/.code =
\@bohr@add@options@to\@bohr@electron@options{#1} ,
shell-dist/.code = \def\@bohr@shell@dist{#1} ,
shell-options-set/.code = \def\@bohr@shell@options{#1} ,
shell-options-add/.code =
\@bohr@add@options@to\@bohr@shell@options{#1} ,
german/.code = \def\@bohr@language{german} ,
ngerman/.code = \def\@bohr@language{german} ,
french/.code = \def\@bohr@language{french} ,
frenchb/.code = \def\@bohr@language{french} ,
language/.code = \def\@bohr@language{#1} ,
distribution-method/.is choice ,
distribution-method/periodic/.code =
\def\@bohr@draw@electrons{\@bohr@draw@electrons@periodic}
\def\@bohr@get@shell@num{\@bohr@get@shell@num@periodic} ,
distribution-method/quantum/.code =
\def\@bohr@draw@electrons{\@bohr@draw@electrons@quantum}
\def\@bohr@get@shell@num{\@bohr@get@shell@num@quantum}
}
\newrobustcmd\setbohr[1]{\pgfqkeys{/bohr}{#1}}
\setbohr{distribution-method=quantum}
\ProcessPgfOptions*
% --------------------------------------------------------------------------
% the \bohr command
% optional #1: number of shells
% #2: number of electrons
% #3: atom name
\newrobustcmd*\bohr[3][]{\@bohr{#1}{#2}{#3}}
\newcommand*\@bohr[3]{%
\ifblank{#2}% electron number given ?
{% no
\ifboolexpr{ bool {bohr@insert@number} and test {\ifblank{#3}} }
{%
\@bohr@error{I can't insert the electron number. You haven't
specified the element.}%
}{%
\ifboolexpr
{
bool {bohr@insert@number} and not
test {\lowercase{\ifcsvoid{@elements@atom@number@#3}}}
}
{%
\lowercase{%
\def\@bohr@electron@current@number{\csuse{@elements@atom@number@#3}}}%
}{%
\@bohr@error{You must specify an electron number, possibly 0.}%
}%
}%
}{% yes
\ifnum#2<0\relax
\@bohr@error{The electron number cannot be negative!}%
\else
\ifnum#2>112\relax
\@bohr@warning{I only know atoms up to 112 (Copernicium). You
gave me #2 so I am using 112 instead.}
\def\@bohr@electron@current@number{112}%
\else
\def\@bohr@electron@current@number{#2}%
\fi
\fi
}%
\ifblank{#1}
{\@bohr@get@shell@num{\@bohr@electron@current@number}}
{
\@bohr@get@shell@num{\@bohr@electron@current@number}%
\ifnum#1<\@bohr@shell@num
\@bohr@warning{The shell number you provided (#1) is too small for the
electron number you provided (\@bohr@electron@current@number)! I'll
use \@bohr@shell@num\space shells.}%
\else
\ifnum#1>7\relax
\@bohr@warning{I know only of 7 electron shells. You gave me #1 so I'll
be using 7 instead.}
\def\@bohr@shell@num{7}%
\else
\def\@bohr@shell@num{#1}%
\fi
\fi
}%
\tikzpicture[baseline=(nucleus.base)]
\expandafter\node\expandafter[\@bohr@name@options]
(nucleus) at (0,0) {\@bohr@insert@symbol{\@bohr@electron@current@number}{#3}} ;
\expandafter\draw\expandafter[\@bohr@nucleus@options]
(nucleus) circle (\@bohr@nucleus@radius) ;
\foreach\@bohr@current@shell@num in {1,...,\@bohr@shell@num}
{
\expandafter\draw\expandafter[\@bohr@shell@options]
(nucleus) circle (\@bohr@nucleus@radius+\@bohr@current@shell@num*\@bohr@shell@dist) ;
}
\@bohr@draw@electrons{\@bohr@electron@current@number}
\endtikzpicture
}
\newcommand*\@bohr@get@shell@num@periodic[1]{%
\ifnum#1<3\relax
\def\@bohr@shell@num{1}%
\else
\ifnum#1<11\relax
\def\@bohr@shell@num{2}%
\else
\ifnum#1<19\relax
\def\@bohr@shell@num{3}%
\else
\ifnum#1<37\relax
\def\@bohr@shell@num{4}%
\else
\ifnum#1<55\relax
\def\@bohr@shell@num{5}%
\else
\ifnum#1<87\relax
\def\@bohr@shell@num{6}%
\else
\def\@bohr@shell@num{7}%
\fi
\fi
\fi
\fi
\fi
\fi
}
\newrobustcmd*\@bohr@distribute@electrons[4]{%
\pgfmathparse{int(#2)}%
\let\@bohr@last@electron\pgfmathresult
\ifnum\@bohr@last@electron=0\relax
\else
\foreach\@bohr@electron@number in {#1,...,\@bohr@last@electron}
{
\expandafter\fill\expandafter[\@bohr@electron@options] (nucleus)
++(#3*\@bohr@electron@number-#3:\@bohr@nucleus@radius+#4*\@bohr@shell@dist)
circle (\@bohr@electron@radius) ;
}
\fi
}
% the simple model according to periods:
\newcommand*\@bohr@draw@electrons@periodic[1]{%
\ifnum#1<1\relax\else
\ifnum#1<3\relax
\@bohr@distribute@electrons{1}{#1}{180}{1}%
\else
\ifnum#1<11\relax
\@bohr@distribute@electrons{1}{2}{180}{1}%
\@bohr@distribute@electrons{1}{#1-2}{45}{2}%
\else
\ifnum#1<19\relax
\@bohr@distribute@electrons{1}{2}{180}{1}%
\@bohr@distribute@electrons{1}{8}{45}{2}%
\@bohr@distribute@electrons{1}{#1-10}{45}{3}%
\else
\ifnum#1<37\relax
\@bohr@distribute@electrons{1}{2}{180}{1}%
\@bohr@distribute@electrons{1}{8}{45}{2}%
\@bohr@distribute@electrons{1}{8}{45}{3}%
\@bohr@distribute@electrons{1}{#1-18}{20}{4}%
\else
\ifnum#1<55\relax
\@bohr@distribute@electrons{1}{2}{180}{1}%
\@bohr@distribute@electrons{1}{8}{45}{2}%
\@bohr@distribute@electrons{1}{8}{45}{3}%
\@bohr@distribute@electrons{1}{18}{20}{4}%
\@bohr@distribute@electrons{1}{#1-36}{20}{5}%
\else
\ifnum#1<87\relax
\@bohr@distribute@electrons{1}{2}{180}{1}%
\@bohr@distribute@electrons{1}{8}{45}{2}%
\@bohr@distribute@electrons{1}{8}{45}{3}%
\@bohr@distribute@electrons{1}{18}{20}{4}%
\@bohr@distribute@electrons{1}{18}{20}{5}%
\@bohr@distribute@electrons{1}{#1-54}{11.25}{6}%
\else
\@bohr@distribute@electrons{1}{2}{180}{1}%
\@bohr@distribute@electrons{1}{8}{45}{2}%
\@bohr@distribute@electrons{1}{8}{45}{3}%
\@bohr@distribute@electrons{1}{18}{20}{4}%
\@bohr@distribute@electrons{1}{18}{20}{5}%
\@bohr@distribute@electrons{1}{32}{11.25}{6}%
\ifnum#1<113\relax
\@bohr@distribute@electrons{1}{#1-86}{11.25}{7}%
\else
\@bohr@distribute@electrons{1}{26}{11.25}{7}%
\@bohr@warning{%
I only know atoms up to 112 (Copernicium). You gave me
#1 so I am using 112 instead.%
}%
\fi
\fi
\fi
\fi
\fi
\fi
\fi
\fi
}
% --------------------------------------------------------------------------
% electron distribution per electron number
\newcounter{@bohr@shell@number}
\newrobustcmd*\@bohr@get@shell@num@quantum[1]{%
\setcounter{@bohr@shell@number}{0}%
\@bohr@expand@second@arg\forcsvlist
{\stepcounter{@bohr@shell@number}\@gobble}
{\csuse{@elements@electron@distribution@\romannumeral#1}}%
\edef\@bohr@shell@num{\arabic{@bohr@shell@number}}%
}
\newrobustcmd*\@bohr@draw@electrons@quantum[1]{%
\@bohr@expand@arg\@bohr@get@shell@electrons
{\csuse{@elements@electron@distribution@\romannumeral#1}}%
}
\newrobustcmd*\@bohr@get@shell@electrons[1]{%
\setcounter{@bohr@shell@number}{0}%
\forcsvlist{\@bohr@draw@shell@electrons}{#1}%
}
\newrobustcmd*\@bohr@draw@shell@electrons[1]{%
\stepcounter{@bohr@shell@number}%
\ifnum\value{@bohr@shell@number}=1\relax % n=1
\@bohr@distribute@electrons{1}{#1}{180}{1}%
\fi
\ifnum\value{@bohr@shell@number}=2\relax % n=2
\@bohr@distribute@electrons{1}{#1}{45}{2}%
\fi
\ifnum\value{@bohr@shell@number}=3\relax % n=3
\ifnum\numexpr#1\relax<9\relax
\@bohr@distribute@electrons{1}{#1}{45}{3}%
\else
\@bohr@distribute@electrons{1}{#1}{20}{3}%
\fi
\fi
\ifnum\value{@bohr@shell@number}=4\relax % n=4
\ifnum\numexpr#1\relax<9\relax
\@bohr@distribute@electrons{1}{#1}{45}{4}%
\else
\ifnum\numexpr#1\relax<18\relax
\@bohr@distribute@electrons{1}{#1}{20}{4}%
\else
\@bohr@distribute@electrons{1}{#1}{11.25}{4}%
\fi
\fi
\fi
\ifnum\value{@bohr@shell@number}=5\relax % n=5
\ifnum\numexpr#1\relax<9\relax
\@bohr@distribute@electrons{1}{#1}{45}{5}%
\else
\ifnum\numexpr#1\relax<18\relax
\@bohr@distribute@electrons{1}{#1}{20}{5}%
\else
\@bohr@distribute@electrons{1}{#1}{11.25}{5}%
\fi
\fi
\fi
\ifnum\value{@bohr@shell@number}=6\relax % n=6
\ifnum\numexpr#1\relax<9\relax
\@bohr@distribute@electrons{1}{#1}{45}{6}%
\else
\ifnum\numexpr#1\relax<18\relax
\@bohr@distribute@electrons{1}{#1}{20}{6}%
\else
\@bohr@distribute@electrons{1}{#1}{11.25}{6}%
\fi
\fi
\fi
\ifnum\value{@bohr@shell@number}=7\relax % n=7
\@bohr@distribute@electrons{1}{#1}{180}{7}%
\fi
}
% --------------------------------------------------------------------------
\endinput
% HISTORY
2012/09/21 v0.1a - first version on bitbucket
2012/09/22 v0.2 - added compatibility up to atomic number 112
- added the commands \elementname and \elementsymbol with
language support German and English
- improved error checking
2012/12/30 v0.2c - bug fixes in error checking
2013/07/25 v0.2d - bug fix in warning message
- added missing \@bohr@write@atom to \@bohr@insert@symbol
- extended language support, added french element names
- corrected name of Praseodynium
2013/11/05 v0.3 - draw shell electrons according to main quantum number
- French language file
2013/11/10 v0.4 - allow `0' as value in electron distribution => this enables
to draw excited states
- new commands \setatomname, \setatomsymbol,
\setelectrondistribution
- new commands \elconf and \writeelconf
- \elementsymbol prints symbols according to option
`atom-style'
2014/09/29 v0.4a - alias options for `language=german' and `language=french'
2014/11/06 v0.4b - corrected wrong element symbol for Rhenium
2015/06/14 v1.0 -