texlive[52589] Master/texmf-dist: modiagram (31oct19)
commits+karl at tug.org
commits+karl at tug.org
Thu Oct 31 23:22:28 CET 2019
Revision: 52589
http://tug.org/svn/texlive?view=revision&revision=52589
Author: karl
Date: 2019-10-31 23:22:27 +0100 (Thu, 31 Oct 2019)
Log Message:
-----------
modiagram (31oct19)
Modified Paths:
--------------
trunk/Master/texmf-dist/doc/latex/modiagram/README
trunk/Master/texmf-dist/doc/latex/modiagram/modiagram_en.pdf
trunk/Master/texmf-dist/doc/latex/modiagram/modiagram_en.tex
trunk/Master/texmf-dist/tex/latex/modiagram/modiagram.sty
Modified: trunk/Master/texmf-dist/doc/latex/modiagram/README
===================================================================
--- trunk/Master/texmf-dist/doc/latex/modiagram/README 2019-10-31 22:22:15 UTC (rev 52588)
+++ trunk/Master/texmf-dist/doc/latex/modiagram/README 2019-10-31 22:22:27 UTC (rev 52589)
@@ -1,5 +1,5 @@
--------------------------------------------------------------------------
-the MODIAGRAM package 2015/09/23 v0.2g
+the MODIAGRAM package 2019/10/31 v0.3
easy creation of molecular orbital diagrams
@@ -11,7 +11,7 @@
If you have any ideas, questions, suggestions or bugs to report, please
feel free to contact me.
--------------------------------------------------------------------------
-Copyright 2011--2015 Clemens Niederberger
+Copyright 2011--2019 Clemens Niederberger
This work may be distributed and/or modified under the
conditions of the LaTeX Project Public License, either version 1.3
Modified: trunk/Master/texmf-dist/doc/latex/modiagram/modiagram_en.pdf
===================================================================
(Binary files differ)
Modified: trunk/Master/texmf-dist/doc/latex/modiagram/modiagram_en.tex
===================================================================
--- trunk/Master/texmf-dist/doc/latex/modiagram/modiagram_en.tex 2019-10-31 22:22:15 UTC (rev 52588)
+++ trunk/Master/texmf-dist/doc/latex/modiagram/modiagram_en.tex 2019-10-31 22:22:27 UTC (rev 52589)
@@ -13,7 +13,7 @@
% If you have any ideas, questions, suggestions or bugs to report, please
% feel free to contact me.
% --------------------------------------------------------------------------
-% Copyright 2011--2015 Clemens Niederberger
+% Copyright 2011--2019 Clemens Niederberger
%
% This work may be distributed and/or modified under the
% conditions of the LaTeX Project Public License, either version 1.3
@@ -45,9 +45,9 @@
connect,
EnergyAxis,
molecule,
- MOsetup
+ setmodiagram
} ,
- add-envs = { MOdiagram } ,
+ add-envs = { modiagram } ,
add-silent-cmds = {
ch,
draw,
@@ -58,7 +58,7 @@
chemSigma
} ,
abstract = {%
- \begin{MOdiagram}[style=fancy,distance=7cm,AO-width=15pt,labels,names]
+ \begin{modiagram}[style=fancy,distance=7cm,AO-width=15pt,labels,names]
\atom[N]{left}{ 2p = {0;up,up,up} }
\atom[O]{right}{ 2p = {2;pair,up,up} }
\molecule[NO]{
@@ -65,10 +65,12 @@
2pMO = {1.8,.4;pair,pair,pair,up},
color = { 2piy*=red }
}
- \end{MOdiagram}
+ \end{modiagram}
}
}
+\newpackagename\modiag{modiagram}
+
\defbibheading{bibliography}{\addsec{References}}
\usepackage{booktabs}
@@ -83,9 +85,14 @@
long = molecular orbital
}
-\expandafter\def\csname libertine at figurestyle\endcsname{LF}
-\usepackage[libertine]{newtxmath}
-\expandafter\def\csname libertine at figurestyle\endcsname{OsF}
+\makeatletter
+\def\libertine at figurestyle{LF}
+\RequirePackage{amsmath}
+\undef\lvert \undef\lVert
+\undef\rvert \undef\rVert
+\RequirePackage[libertine]{newtxmath}
+\def\libertine at figurestyle{OsF}
+\makeatother
\usepackage{chemmacros,chemformula}
\chemsetup{
@@ -98,11 +105,11 @@
{%
\begingroup
\IfNoValueTF{#1}
- {\MOsetup{ style=square,AO-width=8pt }}%
- {\MOsetup{ style=square,AO-width=8pt , #1 }}%
- \begin{MOdiagram}
+ {\setmodiagram{ style=square,AO-width=8pt }}%
+ {\setmodiagram{ style=square,AO-width=8pt , #1 }}%
+ \begin{modiagram}
\AO{s}{0;#2}
- \end{MOdiagram}%
+ \end{modiagram}%
\endgroup
}
@@ -113,7 +120,7 @@
\section{Licence, Requirements}
\license
-\modiagram\ uses \bnd{l3kernel}~\cite{bnd:l3kernel} and
+\modiag\ uses \bnd{l3kernel}~\cite{bnd:l3kernel} and
\bnd{l3packages}~\cite{bnd:l3packages}. It also uses \TikZ~\cite{pkg:pgf} and
the package \pkg{chemgreek}~\cite{pkg:chemgreek} bundle. Additionally the
\TikZ\ libraries \code{calc} and \code{arrows} are loaded. Knowledge of
@@ -133,14 +140,14 @@
Otherwise, I think I'll have a go at it in \TikZ.
\end{cnltxquote}
The problem was solved using \TikZ, since no package existed for that purpose.
-For one thing \modiagram\ is intended to fill this gap. I also found it very
+For one thing \modiag\ is intended to fill this gap. I also found it very
tedious, to make all this copying and pasting when I needed a second, third,
-\ldots\ diagram. \modiagram\ took care of that.
+\ldots\ diagram. \modiag\ took care of that.
\section{Main Commands}
All molecular orbital (MO) diagrams are created using the environment
-\env{MOdiagram}{}.
+\env{modiagram}{}.
\subsection{The \cs*{atom} Command}
\begin{commands}
@@ -152,13 +159,13 @@
Let's take a look at an example:
\begin{example}[side-by-side]
- \begin{MOdiagram}
+ \begin{modiagram}
\atom{right}{
1s = { 0; pair} ,
2s = { 1; pair} ,
2p = {1.5; up, down }
}
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
As you can see, the argument \meta{AO-spec} is essential to create the actual
@@ -180,13 +187,13 @@
The argument \meta{left}/\meta{right} is important, when p~orbitals are used.
For instance compare the following example to the one before:
\begin{example}[side-by-side]
- \begin{MOdiagram}
+ \begin{modiagram}
\atom{left}{
1s = { 0; pair} ,
2s = { 1; pair} ,
2p = {1.5; up, down }
}
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
When both variants are used one can also see, that the right atom is shifted to
@@ -193,7 +200,7 @@
the right (hence the naming). The right atom is shifted by \SI{4}{\centi\metre}
per default and can be adjusted individually, see page~\pageref{option:distance}.
\begin{example}
- \begin{MOdiagram}
+ \begin{modiagram}
\atom{left}{
1s = { 0; pair} ,
2s = { 1; pair} ,
@@ -204,7 +211,7 @@
2s = { 1; pair} ,
2p = {1.5; up, down }
}
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
With the command \cs{molecule} (section~\ref{ssec:molecule}) the reason for the
shift becomes clear.
@@ -212,23 +219,23 @@
Any of the arguments for the \ac{AO} can be left empty or be omitted.
\begin{example}[side-by-side]
Without argument: default height, full:\par
- \begin{MOdiagram}
+ \begin{modiagram}
\atom{left}{1s, 2s, 2p}
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\begin{example}[side-by-side]
empty argument: default height, empty:\par
- \begin{MOdiagram}
+ \begin{modiagram}
\atom{left}{1s=, 2s=, 2p=}
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\begin{example}[side-by-side]
using some values:\par
- \begin{MOdiagram}
+ \begin{modiagram}
\atom{left}{1s, 2s=1, 2p={;,up} }
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\subsection{The \cs*{molecule} Command}\label{ssec:molecule}
@@ -240,11 +247,11 @@
An example first:
\begin{example}[side-by-side]
- \begin{MOdiagram}
+ \begin{modiagram}
\atom{left} { 1s = { 0; up } }
\atom{right}{ 1s = { 0; up } }
\molecule { 1sMO = {.75; pair } }
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
The command \cs{molecule} connects the \acp{AO} with the bonding and
anti-bondung \acp{MO}. \cs{molecule} can only be used \emph{after} one has
@@ -269,11 +276,11 @@
Obviously the regarding \acp{AO} must have been set in order to connect them.
This for example won't work:
\begin{sourcecode}
- \begin{MOdiagram}
+ \begin{modiagram}
\atom{left} { 1s = 0 }
\atom{right}{ 1s = 0 }
\molecule { 2sMO = .75 }
- \end{MOdiagram}
+ \end{modiagram}
\end{sourcecode}
The value used in \meta{energy gain} determines how many \si{\centi\metre} the
bonding \ac{MO} lies below the lower \ac{AO} or how many \si{\centi\metre} the
@@ -281,18 +288,18 @@
\begin{example}[side-by-side]
same level:\par
- \begin{MOdiagram}
+ \begin{modiagram}
\atom{left} { 1s = { 0; up } }
\atom{right}{ 1s = { 0; up } }
\molecule { 1sMO = {.75; pair } }
- \end{MOdiagram}
+ \end{modiagram}
different levels:\par
- \begin{MOdiagram}
+ \begin{modiagram}
\atom{left} { 1s = { 0; up } }
\atom{right}{ 1s = { 1; up } }
\molecule { 1sMO = {.25; pair } }
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
If you specify \meta{energy loss} you can create non-symmetrical splittings.
@@ -299,17 +306,17 @@
Then, the first value (\meta{energy gain}) is used for the bonding \ac{MO} and
the second value (\meta{energy loss}) is used for the anti-bonding \ac{MO}.
\begin{example}[side-by-side]
- \begin{MOdiagram}
+ \begin{modiagram}
\atom{left} { 1s = { 0; up } }
\atom{right}{ 1s = { 0; up } }
\molecule { 1sMO = {.75/.25; pair } }
- \end{MOdiagram}
+ \end{modiagram}
- \begin{MOdiagram}
+ \begin{modiagram}
\atom{left} { 1s = { 0; up } }
\atom{right}{ 1s = { 1; up } }
\molecule { 1sMO = {.25/.75; pair } }
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
Please be aware, that you have to specify \emph{two} such values or pairs with
@@ -316,17 +323,17 @@
\option{2pMO}: the splitting of the \chemsigma\ orbitals and the splitting of
the \chempi\ orbitals.
\begin{example}
- \begin{MOdiagram}
+ \begin{modiagram}
\atom{left} { 2p = { 0; up, up } }
\atom{right}{ 2p = { 1; up, up } }
\molecule { 2pMO = { 1.5, .75; pair, up, up } }
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
The complete \ac{MO} diagram for triplett dioxygen now could look something
like that:
\begin{example}
- \begin{MOdiagram}
+ \begin{modiagram}
\atom{left}{
1s, 2s, 2p = {;pair,up,up}
}
@@ -336,7 +343,7 @@
\molecule{
1sMO, 2sMO, 2pMO = {;pair,pair,pair,up,up}
}
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\subsection{The Naming Scheme}\label{Namensgebung}
@@ -344,7 +351,7 @@
nodes in a \env*{tikzpicture}, the internal naming scheme is important. It
closely follows the function:
\begin{center}
- \begin{MOdiagram}[
+ \begin{modiagram}[
distance = 6cm,
AO-width = 20pt,
labels-fs = \ttfamily\footnotesize,
@@ -391,13 +398,13 @@
2piz* = {2piz*}
}
}
- \end{MOdiagram}
+ \end{modiagram}
\end{center}
With these names it is possible to reference the orbitals with the known \TikZ
commands:
\begin{example}[side-by-side]
- \begin{MOdiagram}
+ \begin{modiagram}
\atom{left} { 1s = 0 }
\atom{right}{ 1s = 0 }
\molecule { 1sMO = .75 }
@@ -405,11 +412,11 @@
(1sigma.center) -- (1sigma*.center) ;
\draw[red]
(1sigma*) ++ (2cm,.5cm) node {splitting} ;
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\begin{example}
- \begin{MOdiagram}
+ \begin{modiagram}
\atom{left} { 1s = 0 }
\atom{right}{ 1s = 0 }
\molecule { 1sMO = .75 }
@@ -417,7 +424,7 @@
(1sigma*) circle (8pt);
\draw[<-,shorten <=8pt,shorten >=15pt,blue]
(1sigma*) --++(2,1) node {anti-bonding MO};
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\subsection{Placing AOs and MOs Arbitrarily}\label{ssec:AO_MO_irgendwo}
@@ -428,7 +435,7 @@
Xenon:
\begin{center}
- \begin{MOdiagram}[names]
+ \begin{modiagram}[names]
\atom[\chlewis{0.}{F}\hspace*{5mm}\chlewis{180.}{F}]{left}{
1s=.2;up,up-el-pos={1sleft=.5}
}
@@ -440,7 +447,7 @@
\node[right,xshift=4mm] at (1sigma) {\footnotesize bonding};
\node[above] at (AO2.90) {\footnotesize non-bonding};
\node[above] at (1sigma*.90) {\footnotesize anti-bonding};
- \end{MOdiagram}
+ \end{modiagram}
\end{center}
To create diagrams like this there is the following command, which draws a single
@@ -459,10 +466,10 @@
Depending on the \meta{type} one s or three p orbitals are drawn.
\begin{example}[side-by-side]
- \begin{MOdiagram}
+ \begin{modiagram}
\AO{s}{0;}
\AO(-20pt){p}{1;pair,up,down}
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
If one wants to place such an \ac{AO} at the position of an atom, one has to
@@ -475,7 +482,7 @@
\end{itemize}
\begin{example}[side-by-side]
- \begin{MOdiagram}
+ \begin{modiagram}
\atom{left} {1s=0}
\atom{right}{1s=0}
\molecule {1sMO=1}
@@ -482,7 +489,7 @@
\AO(1cm){s}{2}
\AO(3cm){s}{2}
\AO(5cm){s}{2}
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
Within the p orbitals there is an additional shift by \SI{20}{pt} per orbital.
@@ -489,7 +496,7 @@
This is equivalent to a double shift by the length \code{AO-width} (see
section~\ref{option:AO-width}):
\begin{example}
- \begin{MOdiagram}
+ \begin{modiagram}
\atom{left} {2p=0}
\atom{right}{2p=0}
% above the left atom:
@@ -500,7 +507,7 @@
\AO(1cm) {s}{ .5}
\AO(5cm+20pt){s}{ 1;up}
\AO(5cm+40pt){s}{1.5;down}
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
The \acp{AO} created with \cs{AO} also can be connected. For this you can use
@@ -507,19 +514,19 @@
the \TikZ\ command \cs*{draw}, of course. You can use the predefined node
names\ldots
\begin{example}
- \begin{MOdiagram}
+ \begin{modiagram}
\AO{s}{0} \AO(2cm){s}{1}
\AO{s}{2} \AO(2cm){s}{1.5}
\draw[red] (AO1.0) -- (AO2.180) (AO3.0) -- (AO4.180);
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\ldots\ or use own node names
\begin{example}
- \begin{MOdiagram}
+ \begin{modiagram}
\AO[a]{s}{0} \AO[b](2cm){s}{1}
\AO[c]{s}{2} \AO[d](2cm){s}{1.5}
\draw[red] (a.0) -- (b.180) (c.0) -- (d.180);
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
The predefined names are \code{AO1}, \code{AO2} \etc for the type \code{s} and
@@ -527,15 +534,15 @@
\code{p}. Nodes of the type \code{p} get an \code{x}, \code{y} or \code{z} if
you specify your own name, too.
\begin{example}
- \begin{MOdiagram}
+ \begin{modiagram}
\AO{p}{0}
\draw[<-,shorten >=5pt] (AO1y.-90) -- ++ (.5,-1) node {y};
- \end{MOdiagram}
+ \end{modiagram}
and
- \begin{MOdiagram}
+ \begin{modiagram}
\AO[A]{p}{0}
\draw[<-,shorten >=5pt] (Ay.-90) -- ++ (.5,-1) node {y};
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
However, if you want the lines to be drawn in the same style as the ones
@@ -549,11 +556,11 @@
This command expects a comma separated list of node name pairs that are to be
connected. The names have to be connected with a \code{\&}:
\begin{example}[side-by-side]
- \begin{MOdiagram}
+ \begin{modiagram}
\AO{s}{0;} \AO(2cm){s}{1;}
\AO{s}{2;} \AO(2cm){s}{1.5;}
\connect{ AO1 & AO2, AO3 & AO4 }
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
Some things still need to be said: \cs{connect} adds the anchor \code{east} to
@@ -574,7 +581,7 @@
(\meta{AO}). In sections~\ref{option:distance} and \ref{option:AO-width} these
lengths and how they can be changed are discussed.
\begin{center}
- \begin{MOdiagram}[
+ \begin{modiagram}[
AO-width = 22pt ,
labels-fs = \ttfamily\tiny ,
labels-style = {text width=40pt,align=center,yshift=11pt}]
@@ -617,7 +624,7 @@
2piz* = {.5*\meta{dist} + 1cm + \meta{AO}}
}
}
- \end{MOdiagram}
+ \end{modiagram}
\end{center}
\subsection{Default Values}
@@ -663,23 +670,23 @@
Compare these examples:
\begin{example}[side-by-side]
- \begin{MOdiagram}
+ \begin{modiagram}
\atom{left} { 1s={0;pair} }
\atom{right}{ 1s }
- \end{MOdiagram}
+ \end{modiagram}
\hrulefill
- \begin{MOdiagram}
+ \begin{modiagram}
\atom{left}{ 1s=1 }
\atom{right}{ 1s= }
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\section{Customization}
The options of the section~\ref{ssec:umgebungs_optionen} can be set global as
package option, \ie, with \cs*{usepackage}\oarg{options}\Marg{modiagram}, or
-via the setup command \cs{MOsetup}\marg{options}.
+via the setup command \cs{setmodiagram}\marg{options}.
\subsection{Environment Options}\label{ssec:umgebungs_optionen}
There are some options with which the layout of the \ac{MO} diagrams can be
@@ -728,9 +735,9 @@
They all are discussed in the following sections. If they're used as options
for the environment, they're set locally and only change that environment.
\begin{sourcecode}
- \begin{MOdiagram}[options]
+ \begin{modiagram}[options]
...
- \end{MOdiagram}
+ \end{modiagram}
\end{sourcecode}
\subsubsection{Option \option*{style}}\label{option:style}
@@ -746,47 +753,47 @@
Let's take the \ac{MO} diagram of \ch{H2} to illustrate the different styles:
\begin{example}[side-by-side]
% use package `chemmacros'
- \begin{MOdiagram}[style=plain]% default
+ \begin{modiagram}[style=plain]% default
\atom[H]{left} { 1s = {;up} }
\atom[H]{right}{ 1s = {;up} }
\molecule[\ch{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\begin{example}[side-by-side]
% use package `chemmacros'
- \begin{MOdiagram}[style=square]
+ \begin{modiagram}[style=square]
\atom[H]{left} { 1s = {;up} }
\atom[H]{right}{ 1s = {;up} }
\molecule[\ch{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\begin{example}[side-by-side]
% use package `chemmacros'
- \begin{MOdiagram}[style=circle]
+ \begin{modiagram}[style=circle]
\atom[H]{left} { 1s = {;up} }
\atom[H]{right}{ 1s = {;up} }
\molecule[\ch{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\begin{example}[side-by-side]
% use package `chemmacros'
- \begin{MOdiagram}[style=round]
+ \begin{modiagram}[style=round]
\atom[H]{left} { 1s = {;up} }
\atom[H]{right}{ 1s = {;up} }
\molecule[\ch{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\begin{example}[side-by-side]
% use package `chemmacros'
- \begin{MOdiagram}[style=fancy]
+ \begin{modiagram}[style=fancy]
\atom[H]{left} { 1s = {;up} }
\atom[H]{right}{ 1s = {;up} }
\molecule[\ch{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\subsubsection{Option \option*{distance}}\label{option:distance}
@@ -798,11 +805,11 @@
section~\ref{orbital-positionen}.
\begin{example}[side-by-side]
% use package `chemmacros'
- \begin{MOdiagram}[distance=6cm]
+ \begin{modiagram}[distance=6cm]
\atom[H]{left} { 1s = {;up} }
\atom[H]{right}{ 1s = {;up} }
\molecule[\ch{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\subsubsection{Option \option*{AO-width}}\label{option:AO-width}
@@ -811,20 +818,20 @@
\SI{10}{pt}.
\begin{example}[side-by-side]
% use package `chemmacros'
- \begin{MOdiagram}[AO-width=15pt]
+ \begin{modiagram}[AO-width=15pt]
\atom[H]{left} { 1s = {;up} }
\atom[H]{right}{ 1s = {;up} }
\molecule[\ch{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\begin{example}[side-by-side]
% use package `chemmacros'
- \begin{MOdiagram}[style=fancy,AO-width=15pt]
+ \begin{modiagram}[style=fancy,AO-width=15pt]
\atom[H]{left} { 1s = {;up} }
\atom[H]{right}{ 1s = {;up} }
\molecule[\ch{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
By changing the value of \option{AO-width} the positions of the p and the
\chempi\ orbitals also change, see section~\ref{orbital-positionen}.
@@ -841,29 +848,29 @@
\begin{example}[side-by-side]
% use package `chemmacros'
- \begin{MOdiagram}[el-sep=.2]% default
+ \begin{modiagram}[el-sep=.2]% default
\atom[H]{left} { 1s = {;up} }
\atom[H]{right}{ 1s = {;up} }
\molecule[\ch{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\begin{example}[side-by-side]
% use package `chemmacros'
- \begin{MOdiagram}[el-sep=0]
+ \begin{modiagram}[el-sep=0]
\atom[H]{left} { 1s = {;up} }
\atom[H]{right}{ 1s = {;up} }
\molecule[\ch{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\begin{example}[side-by-side]
% use package `chemmacros'
- \begin{MOdiagram}[el-sep=1]
+ \begin{modiagram}[el-sep=1]
\atom[H]{left} { 1s = {;up} }
\atom[H]{right}{ 1s = {;up} }
\molecule[\ch{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
The options \key{up-el-pos}{<num>} and \key{down-el-pos}{<num>} can be used
@@ -873,29 +880,29 @@
\begin{example}
% use package `chemmacros'
- \begin{MOdiagram}[up-el-pos=.4,down-el-pos=.6]% default
+ \begin{modiagram}[up-el-pos=.4,down-el-pos=.6]% default
\atom[H]{left} { 1s = {;up} }
\atom[H]{right}{ 1s = {;up} }
\molecule[\ch{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\begin{example}
% use package `chemmacros'
- \begin{MOdiagram}[up-el-pos=.333,down-el-pos=.667]
+ \begin{modiagram}[up-el-pos=.333,down-el-pos=.667]
\atom[H]{left} { 1s = {;up} }
\atom[H]{right}{ 1s = {;up} }
\molecule[\ch{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\begin{example}
% use package `chemmacros'
- \begin{MOdiagram}[up-el-pos=.7,down-el-pos=.3]
+ \begin{modiagram}[up-el-pos=.7,down-el-pos=.3]
\atom[H]{left} { 1s = {;up} }
\atom[H]{right}{ 1s = {;up} }
\molecule[\ch{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\subsubsection{Option \option*{lines}}\label{option:lines}
@@ -903,11 +910,11 @@
connecting lines:
\begin{example}[side-by-side]
% use package `chemmacros'
- \begin{MOdiagram}[lines={gray,thin}]
+ \begin{modiagram}[lines={gray,thin}]
\atom[H]{left} { 1s = {;up} }
\atom[H]{right}{ 1s = {;up} }
\molecule[\ch{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\subsubsection{Option \option*{names}}\label{option:names}
@@ -916,11 +923,11 @@
\cs{molecule}.
\begin{example}[side-by-side]
% use package `chemmacros'
- \begin{MOdiagram}[names]
+ \begin{modiagram}[names]
\atom[H]{left} { 1s = {;up} }
\atom[H]{right}{ 1s = {;up} }
\molecule[\ch{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\subsubsection{Options \option*{names-style} and \option*{names-style-add}}\label{option:names_style}
@@ -930,11 +937,11 @@
for Version 2.10'' p.\,183 section 16.4.4 (pgfmanual.pdf) for the meaning}.
\begin{example}[side-by-side]
% use package `chemmacros'
- \begin{MOdiagram}[names,names-style={draw=blue}]
+ \begin{modiagram}[names,names-style={draw=blue}]
\atom[p]{left} { 1s = {;up} }
\atom[b]{right}{ 1s = {;up} }
\molecule[\ch{X2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
With this the default setting is overwritten. As you can see it destroys the
@@ -942,21 +949,21 @@
specify \code{text height} and \code{text depth} yourself \ldots
\begin{example}
% use package `chemmacros'
- \begin{MOdiagram}[names,names-style={text height=1.5ex, text depth=.25ex, draw=blue}]
+ \begin{modiagram}[names,names-style={text height=1.5ex, text depth=.25ex, draw=blue}]
\atom[p]{left} { 1s = {;up} }
\atom[b]{right}{ 1s = {;up} }
\molecule[\ch{X2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\ldots, add the \code{anchor} again \ldots
\begin{example}
% use package `chemmacros'
- \begin{MOdiagram}[names,names-style={anchor=base, draw=blue}]
+ \begin{modiagram}[names,names-style={anchor=base, draw=blue}]
\atom[p]{left} { 1s = {;up} }
\atom[b]{right}{ 1s = {;up} }
\molecule[\ch{X2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\ldots\ or use the option \key{names-style-add}. It doesn't overwrite the
@@ -963,16 +970,16 @@
current setting but appends the new declaration:
\begin{example}
% use package `chemmacros'
- \begin{MOdiagram}[names,names-style-add={draw=blue}]
+ \begin{modiagram}[names,names-style-add={draw=blue}]
\atom[p]{left} { 1s = {;up} }
\atom[b]{right}{ 1s = {;up} }
\molecule[\ch{X2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\begin{example}
% use package `chemmacros'
- \MOsetup{
+ \setmodiagram{
names,
names-style = {
text height = 2.5ex,
@@ -981,16 +988,16 @@
rounded corners
}
}
- \begin{MOdiagram}
+ \begin{modiagram}
\atom[p]{left} { 1s = {;up} }
\atom[b]{right}{ 1s = {;up} }
\molecule[\ch{X2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
- \begin{MOdiagram}[names-style-add={fill=blue!20}]
+ \end{modiagram}
+ \begin{modiagram}[names-style-add={fill=blue!20}]
\atom[p]{left} { 1s = {;up} }
\atom[b]{right}{ 1s = {;up} }
\molecule[\ch{X2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\subsubsection{Option \option*{labels}}\label{option:labels}
@@ -998,11 +1005,11 @@
orbitals. These labels can be changed, see section~\ref{sec:key:label}.
\begin{example}[side-by-side]
% use package `chemmacros'
- \begin{MOdiagram}[labels]
+ \begin{modiagram}[labels]
\atom[H]{left} { 1s = {;up} }
\atom[H]{right}{ 1s = {;up} }
\molecule[\ch{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\subsubsection{Option \option*{labels-fs}}\label{option:labels-fs}
@@ -1010,21 +1017,21 @@
can use the option \option{labels-fs}.
\begin{example}
% use package `chemmacros'
- \begin{MOdiagram}[labels,labels-fs=\footnotesize]
+ \begin{modiagram}[labels,labels-fs=\footnotesize]
\atom[H]{left} { 1s = {;up} }
\atom[H]{right}{ 1s = {;up} }
\molecule[\ch{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
This also allows you to change the font style or font shape of the labels.
\begin{example}
% use package `chemmacros'
- \begin{MOdiagram}[labels,labels-fs=\sffamily\footnotesize]
+ \begin{modiagram}[labels,labels-fs=\sffamily\footnotesize]
\atom[H]{left} { 1s = {;up} }
\atom[H]{right}{ 1s = {;up} }
\molecule[\ch{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\subsubsection{Option \option*{labels-style}}\label{option:labels-style}
@@ -1032,11 +1039,11 @@
which the labels are written.
\begin{example}
% use package `chemmacros'
- \begin{MOdiagram}[labels,labels-style={blue,yshift=4pt}]
+ \begin{modiagram}[labels,labels-style={blue,yshift=4pt}]
\atom[H]{left} { 1s = {;up} }
\atom[H]{right}{ 1s = {;up} }
\molecule[\ch{H2}]{ 1sMO = {.75;pair} }
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\subsection{\cs*{atom} and \cs*{molecule} Specific Customizations}
@@ -1049,7 +1056,7 @@
keys to specify the \ac{AO} that you want to label.
\begin{example}[side-by-side]
% use package `chemmacros'
- \begin{MOdiagram}[labels-fs=\footnotesize]
+ \begin{modiagram}[labels-fs=\footnotesize]
\atom[H]{left} { 1s = {;up} }
\atom[H]{right}{ 1s = {;up} }
\molecule[\ch{H2}]{
@@ -1056,11 +1063,11 @@
1sMO = {.75;pair},
label = { 1sigma = {bonding MO} }
}
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\begin{example}[side-by-side]
- \begin{MOdiagram}[style=square,distance=6cm]
+ \begin{modiagram}[style=square,distance=6cm]
\atom{left} { 1s = {;up} }
\atom{right}{ 1s = {;up} }
\molecule{
@@ -1072,7 +1079,7 @@
}
\node[right] at (1sigma.-45) {bonding};
\node[right] at (1sigma*.45) {anti-bonding};
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
If the option is used together with the \option{labels} option
@@ -1079,7 +1086,7 @@
(page~\pageref{option:labels}) single labels are overwritten:
\begin{example}[side-by-side]
% use package `chemmacros'
- \begin{MOdiagram}[labels]
+ \begin{modiagram}[labels]
\atom[H]{left} { 1s = {;up} }
\atom[H]{right}{ 1s = {;up} }
\molecule[\ch{H2}]{
@@ -1086,7 +1093,7 @@
1sMO = {.75;pair},
label = { 1sigma = \textcolor{red}{??} }
}
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\subsubsection{The \option*{color} Key}\label{sec:key:color}
@@ -1094,7 +1101,7 @@
display coloured electrons:
\begin{example}[side-by-side]
% use package `chemmacros'
- \begin{MOdiagram}[labels-fs=\footnotesize]
+ \begin{modiagram}[labels-fs=\footnotesize]
\atom[H]{left}{
1s, color = { 1sleft = blue }
}
@@ -1106,7 +1113,7 @@
label = { 1sigma = {bonding MO} },
color = { 1sigma = green, 1sigma* = cyan }
}
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\subsubsection{The \option*{up-el-pos} and \option*{down-el-pos} keys}\label{sec:key:electrons}
@@ -1116,7 +1123,7 @@
section~\ref{option:electrons}.
\begin{example}[side-by-side]
% use package `chemmacros'
- \begin{MOdiagram}
+ \begin{modiagram}
\atom[H]{left}{
1s = {;up},
up-el-pos = { 1sleft=.5 }
@@ -1127,7 +1134,7 @@
up-el-pos = { 1sigma=.15 } ,
down-el-pos = { 1sigma=.85 }
}
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\subsection{\cs*{AO} Specific Customizations}\label{ssec:AO_anpassen}
@@ -1138,10 +1145,10 @@
label to the \ac{AO}/\ac{MO}. If you use the type \code{p} you can specify
the orbital you want to label in square brackets:
\begin{example}[side-by-side]
- \begin{MOdiagram}[style=square]
+ \begin{modiagram}[style=square]
\AO{s}[label={s orbital}]{0}
\AO{p}[label[y]=py,label[z]=pz]{1.5}
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\subsubsection{The \option*{color} Key}\label{key:AO_color}
@@ -1150,10 +1157,10 @@
color for the electrons. If you use the type \code{p} you can specify the
orbital in square brackets:
\begin{example}[side-by-side]
- \begin{MOdiagram}[style=square]
+ \begin{modiagram}[style=square]
\AO{s}[color=red]{0}
\AO{p}[color[y]=green,color[z]=cyan]{1.5}
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\subsubsection{The \option*{up-el-pos} and \option*{down-el-pos} Keys}\label{key:AO_electrons}
@@ -1163,10 +1170,10 @@
and \code{1}, also see section~\ref{option:electrons}. If you use the type
\code{p} you can specify the orbital in square brackets:
\begin{example}[side-by-side]
- \begin{MOdiagram}[style=square]
+ \begin{modiagram}[style=square]
\AO{s}[up-el-pos=.15]{0}
\AO{p}[up-el-pos[y]=.15,down-el-pos[z]=.15]{1.5}
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\subsection{Energy Axis}
@@ -1180,12 +1187,12 @@
\end{commands}
\begin{example}[side-by-side]
- \begin{MOdiagram}
+ \begin{modiagram}
\atom{left} { 1s = {;up} }
\atom{right}{ 1s = {;up} }
\molecule{ 1sMO = {.75;pair} }
\EnergyAxis
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
For the time being there are two options to modify the axis.
@@ -1198,21 +1205,21 @@
\end{options}
\begin{example}[side-by-side]
- \begin{MOdiagram}
+ \begin{modiagram}
\atom{left} { 1s = {;up} }
\atom{right}{ 1s = {;up} }
\molecule{ 1sMO = {.75;pair} }
\EnergyAxis[title]
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\begin{example}[side-by-side]
- \begin{MOdiagram}
+ \begin{modiagram}
\atom{left} { 1s = {;up} }
\atom{right}{ 1s = {;up} }
\molecule{ 1sMO = {.75;pair} }
\EnergyAxis[title=E,head=stealth]
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\section{Examples}
@@ -1219,7 +1226,7 @@
The example from the beginning of section \ref{ssec:AO_MO_irgendwo}.
\begin{example}
% use package `chemmacros'
- \begin{MOdiagram}[names]
+ \begin{modiagram}[names]
\atom[\chlewis{0.}{F}\hspace*{5mm}\chlewis{180.}{F}]{left}{
1s=.2;up,up-el-pos={1sleft=.5}
}
@@ -1231,7 +1238,7 @@
\node[right,xshift=4mm] at (1sigma) {\footnotesize bonding};
\node[above] at (AO2.90) {\footnotesize non-bonding};
\node[above] at (1sigma*.90) {\footnotesize anti-bonding};
- \end{MOdiagram}
+ \end{modiagram}
\end{example}
\begin{example}[outside]
@@ -1238,7 +1245,7 @@
% use package `chemmacros'
\begin{figure}[p]
\centering
- \begin{MOdiagram}[style=square,labels,names,AO-width=8pt,labels-fs=\footnotesize]
+ \begin{modiagram}[style=square,labels,names,AO-width=8pt,labels-fs=\footnotesize]
\atom[\ch{O_a}]{left}{
1s, 2s, 2p = {;pair,up,up}
}
@@ -1250,7 +1257,7 @@
color = { 2piy*=red, 2piz*=red }
}
\EnergyAxis
- \end{MOdiagram}
+ \end{modiagram}
\caption{MO diagram of \ch{^3 "\chemSigma-" O2}.}
\end{figure}
\end{example}
@@ -1259,8 +1266,8 @@
% use package `chemmacros'
\begin{figure}[p]
\centering
- \MOsetup{style = fancy, distance = 7cm, AO-width = 15pt, labels}
- \begin{MOdiagram}
+ \setmodiagram{style = fancy, distance = 7cm, AO-width = 15pt, labels}
+ \begin{modiagram}
\atom[N]{left}{
2p = {0;up,up,up}
}
@@ -1272,7 +1279,7 @@
color = { 2piy*=red }
}
\EnergyAxis
- \end{MOdiagram}
+ \end{modiagram}
\caption{Part of the MO diagram of \chlewis{180.}{NO}.}
\end{figure}
\end{example}
Modified: trunk/Master/texmf-dist/tex/latex/modiagram/modiagram.sty
===================================================================
--- trunk/Master/texmf-dist/tex/latex/modiagram/modiagram.sty 2019-10-31 22:22:15 UTC (rev 52588)
+++ trunk/Master/texmf-dist/tex/latex/modiagram/modiagram.sty 2019-10-31 22:22:27 UTC (rev 52589)
@@ -11,7 +11,7 @@
% If you have any ideas, questions, suggestions or bugs to report, please
% feel free to contact me.
% --------------------------------------------------------------------------
-% Copyright 2011--2015 Clemens Niederberger
+% Copyright 2011--2019 Clemens Niederberger
%
% This work may be distributed and/or modified under the
% conditions of the LaTeX Project Public License, either version 1.3
@@ -28,863 +28,890 @@
% This work consists of the files modiagram.sty, modiagram_en.tex,
% README and the derived file modiagram_en.pdf.
% --------------------------------------------------------------------------
-\RequirePackage{ expl3 , xparse , l3keys2e , tikz , chemgreek }
+\RequirePackage {expl3,xparse,l3keys2e,tikz,chemgreek}
\usetikzlibrary{calc,arrows}
\ProvidesExplPackage
{modiagram}
- {2015/09/23}
- {0.2g}
+ {2019/10/31}
+ {0.3}
{easy creation of molecular orbital diagrams}
% --------------------------------------------------------------------------- %
% error messages
-\msg_set:nnn { MOdiagram } { missing-atom }
+\msg_new:nnn {modiagram} {missing-atom}
{
- You~need~to~specify~the~left~and~right~atom~first~before~you~can~use~
- \token_to_str:N \molecule \c_space_tl \msg_line_context: .
+ You~ need~ to~ specify~ the~ left~ and~ right~ atom~ first~ before~
+ you~ can~ use~ \token_to_str:N \molecule \c_space_tl \msg_line_context: .
}
-\msg_set:nnn { MOdiagram } { missing-AO }
+\msg_new:nnn {modiagram} {missing-AO}
{
- You~need~to~specify~both~#2~AOs~first~before~you~can~use~
+ You~ need~ to~ specify~ both~ #2~ AOs~ first~ before~ you~ can~ use~
#1~ \msg_line_context: .
}
-\msg_set:nnn { MOdiagram } { electron-placement }
+\msg_new:nnn {modiagram} {electron-placement}
{
- The~value~for~the~electron~placement~must~be~between~0~and~1~
- \msg_line_context: .
+ The~ value~ for~ the~ electron~ placement~ must~ be~ between~ 0~
+ and~ 1~ \msg_line_context: .
}
+\msg_new:nnn {modiagram} {deprecated}
+ { The~ #1~ `#2'~ is~ deprecated.~ Use~ `#3'~ instead. }
+
% --------------------------------------------------------------------------- %
% temporary variables
-\tl_new:N \l__MOdiagram_tmpa_tl
-\tl_new:N \l__MOdiagram_tmpb_tl
-\dim_new:N \l__MOdiagram_tmpa_dim
-\fp_new:N \l__MOdiagram_tmpa_fp
+\tl_new:N \l__modiagram_tmpa_tl
+\tl_new:N \l__modiagram_tmpb_tl
+\dim_new:N \l__modiagram_tmpa_dim
+\fp_new:N \l__modiagram_tmpa_fp
% --------------------------------------------------------------------------- %
% variants of expl3 kernel commands:
-\cs_generate_variant:Nn \str_case:nnF { V }
-\cs_generate_variant:Nn \dim_compare:nNnTF { cNc }
+\cs_generate_variant:Nn \str_case:nnF {V}
+\cs_generate_variant:Nn \dim_compare:nNnTF {vNv}
% --------------------------------------------------------------------------- %
% main environment
-\NewDocumentEnvironment { MOdiagram } { o g }
+\cs_new_protected:Npn \modiagram_start_environment:n #1
{
- \cs_set_eq:NN \atom \__MOdiagram_atom:
- \cs_set_eq:NN \molecule \__MOdiagram_molecule:
- \cs_set_eq:NN \AO \__MOdiagram_arbitrary_AO:
- \cs_set_eq:NN \EnergyAxis \__MOdiagram_EnergyAxis:
- \dim_gzero:N \g__MOdiagram_min_energy_dim
- \dim_gzero:N \g__MOdiagram_max_energy_dim
- \int_gzero:N \g__MOdiagram_AO_name_int
- \IfNoValueF { #1 } { \keys_set:nn { MOdiagram / diagram } { #1 } }
- \__MOdiagram_set_labels:
- \__MOdiagram_tikzpicture:n { }
+ \cs_set_eq:NN \atom \__modiagram_atom:
+ \cs_set_eq:NN \molecule \__modiagram_molecule:
+ \cs_set_eq:NN \AO \__modiagram_arbitrary_AO:
+ \cs_set_eq:NN \EnergyAxis \__modiagram_EnergyAxis:
+ \dim_gzero:N \g__modiagram_min_energy_dim
+ \dim_gzero:N \g__modiagram_max_energy_dim
+ \int_gzero:N \g__modiagram_AO_name_int
+ \keys_set:nn {modiagram/diagram} {#1}
+ \__modiagram_set_labels:
+ \__modiagram_tikzpicture:n { }
\char_set_catcode_letter:N \:
\char_set_catcode_other:N \;
}
+
+\cs_new_protected:Npn \modiagram_end_environment:
{
- \bool_if:NT \l__MOdiagram_names_bool
+ \bool_if:NT \l__modiagram_names_bool
{
- \__MOdiagram_node:f { \tl_use:N \l__MOdiagram_names_style_tl }
+ \__modiagram_node:f { \tl_use:N \l__modiagram_names_style_tl }
at
(
- \l__MOdiagram_left_atom_position_dim ,
- \g__MOdiagram_min_energy_dim - 1cm
+ \l__modiagram_left_atom_position_dim ,
+ \g__modiagram_min_energy_dim - 1cm
)
- { \tl_use:N \l__MOdiagram_atom_left_name_tl } ;
- \__MOdiagram_node:f { \tl_use:N \l__MOdiagram_names_style_tl }
+ { \tl_use:N \l__modiagram_atom_left_name_tl } ;
+ \__modiagram_node:f { \tl_use:N \l__modiagram_names_style_tl }
at
(
- \l__MOdiagram_molecule_position_dim ,
- \g__MOdiagram_min_energy_dim - 1cm
+ \l__modiagram_molecule_position_dim ,
+ \g__modiagram_min_energy_dim - 1cm
)
- { \tl_use:N \l__MOdiagram_molecule_name_tl } ;
- \__MOdiagram_node:f { \tl_use:N \l__MOdiagram_names_style_tl }
+ { \tl_use:N \l__modiagram_molecule_name_tl } ;
+ \__modiagram_node:f { \tl_use:N \l__modiagram_names_style_tl }
at
(
- \l__MOdiagram_left_atom_position_dim
- + \l__MOdiagram_inter_atom_distance_dim ,
- \g__MOdiagram_min_energy_dim - 1cm
+ \l__modiagram_left_atom_position_dim
+ + \l__modiagram_inter_atom_distance_dim ,
+ \g__modiagram_min_energy_dim - 1cm
)
- { \tl_use:N \l__MOdiagram_atom_right_name_tl } ;
+ { \tl_use:N \l__modiagram_atom_right_name_tl } ;
}
\endtikzpicture
}
-\bool_new:N \l__MOdiagram_AO_square_bool
-\bool_new:N \l__MOdiagram_AO_round_bool
-\bool_new:N \l__MOdiagram_AO_circle_bool
-\bool_new:N \l__MOdiagram_AO_fancy_bool
-\bool_new:N \l__MOdiagram_AO_labels_bool
-\bool_new:N \l__MOdiagram_names_bool
+\NewDocumentEnvironment {modiagram} {O{}}
+ { \modiagram_start_environment:n {#1} }
+ { \modiagram_end_environment: }
-\tl_new:N \l__MOdiagram_names_style_tl
-\tl_set:Nn \l__MOdiagram_names_style_tl { anchor=base }
+\NewDocumentEnvironment {MOdiagram} {O{}}
+ {
+ \msg_warning:nnnnn {modiagram} {deprecated}
+ {environment}
+ {MOdiagram}
+ {modiagram}
+ \modiagram_start_environment:n {#1}
+ }
+ { \modiagram_end_environment: }
-\tl_new:N \l__MOdiagram_lines_tl
-\tl_set:Nn \l__MOdiagram_lines_tl { dotted }
+\bool_new:N \l__modiagram_AO_square_bool
+\bool_new:N \l__modiagram_AO_round_bool
+\bool_new:N \l__modiagram_AO_circle_bool
+\bool_new:N \l__modiagram_AO_fancy_bool
+\bool_new:N \l__modiagram_AO_labels_bool
+\bool_new:N \l__modiagram_names_bool
-\tl_new:N \l__MOdiagram_orbital_label_fontsize_tl
-\tl_new:N \l__MOdiagram_orbital_label_style_tl
+\tl_new:N \l__modiagram_names_style_tl
+\tl_set:Nn \l__modiagram_names_style_tl {anchor=base}
-\dim_new:N \l__MOdiagram_AO_width_dim
-\dim_set:Nn \l__MOdiagram_AO_width_dim { 10pt }
+\tl_new:N \l__modiagram_lines_tl
+\tl_set:Nn \l__modiagram_lines_tl {dotted}
-\tl_new:N \l__MOdiagram_AO_up_electron_tl
-\tl_set:Nn \l__MOdiagram_AO_up_electron_tl { .4 }
-\tl_new:N \l__MOdiagram_AO_down_electron_tl
-\tl_set:Nn \l__MOdiagram_AO_down_electron_tl { .6 }
+\tl_new:N \l__modiagram_orbital_label_fontsize_tl
+\tl_new:N \l__modiagram_orbital_label_style_tl
-\dim_new:N \l__MOdiagram_left_atom_position_dim
-\dim_set:Nn \l__MOdiagram_left_atom_position_dim { 1cm }
-\dim_new:N \l__MOdiagram_inter_atom_distance_dim
-\dim_set:Nn \l__MOdiagram_inter_atom_distance_dim { 4cm }
-\dim_new:N \l__MOdiagram_molecule_position_dim
+\dim_new:N \l__modiagram_AO_width_dim
+\dim_set:Nn \l__modiagram_AO_width_dim {10pt}
-\dim_new:N \g__MOdiagram_min_energy_dim
-\dim_new:N \g__MOdiagram_max_energy_dim
+\tl_new:N \l__modiagram_AO_up_electron_tl
+\tl_set:Nn \l__modiagram_AO_up_electron_tl {.4}
+\tl_new:N \l__modiagram_AO_down_electron_tl
+\tl_set:Nn \l__modiagram_AO_down_electron_tl {.6}
-\dim_new:N \l__MOdiagram_energy_gain_dim
-\dim_new:N \l__MOdiagram_energy_loss_dim
+\dim_new:N \l__modiagram_left_atom_position_dim
+\dim_set:Nn \l__modiagram_left_atom_position_dim {1cm}
+\dim_new:N \l__modiagram_inter_atom_distance_dim
+\dim_set:Nn \l__modiagram_inter_atom_distance_dim {4cm}
+\dim_new:N \l__modiagram_molecule_position_dim
+\dim_new:N \g__modiagram_min_energy_dim
+\dim_new:N \g__modiagram_max_energy_dim
+
+\dim_new:N \l__modiagram_energy_gain_dim
+\dim_new:N \l__modiagram_energy_loss_dim
+
% detect lowest and highest orbital so we can draw the appropriate energy axis:
-\cs_new_protected:Npn \__MOdiagram_energy_range:N #1
+\cs_new_protected:Npn \__modiagram_energy_range:N #1
{
- \dim_set:Nn \l__MOdiagram_tmpa_dim { #1 }
- \dim_compare:nT { \l__MOdiagram_tmpa_dim < \g__MOdiagram_min_energy_dim }
- { \dim_gset_eq:NN \g__MOdiagram_min_energy_dim \l__MOdiagram_tmpa_dim }
- \dim_compare:nT { \l__MOdiagram_tmpa_dim > \g__MOdiagram_max_energy_dim }
- { \dim_gset_eq:NN \g__MOdiagram_max_energy_dim \l__MOdiagram_tmpa_dim }
+ \dim_set:Nn \l__modiagram_tmpa_dim {#1}
+ \dim_compare:nT { \l__modiagram_tmpa_dim < \g__modiagram_min_energy_dim }
+ { \dim_gset_eq:NN \g__modiagram_min_energy_dim \l__modiagram_tmpa_dim }
+ \dim_compare:nT { \l__modiagram_tmpa_dim > \g__modiagram_max_energy_dim }
+ { \dim_gset_eq:NN \g__modiagram_max_energy_dim \l__modiagram_tmpa_dim }
}
-\cs_generate_variant:Nn \__MOdiagram_energy_range:N { n }
% split energy levels for creating the MO; we need to detect wether the left
% or the right AO is the lower or higher one, respectively
-\cs_new_protected:Npn \__MOdiagram_split_energy:NNN #1#2#3
+\cs_new_protected:Npn \__modiagram_split_energy:nNN #1#2#3
{
- \dim_compare:cNcTF
- { l__MOdiagram_atom_left_#1_dim } < { l__MOdiagram_atom_right_#1_dim }
+ \dim_compare:vNvTF
+ { l__modiagram_atom_left_#1_dim } < { l__modiagram_atom_right_#1_dim }
{
- \dim_set_eq:Nc \l__MOdiagram_energy_gain_dim
- { l__MOdiagram_atom_left_#1_dim }
- \dim_sub:Nn \l__MOdiagram_energy_gain_dim { #2 }
- \dim_set_eq:Nc \l__MOdiagram_energy_loss_dim
- { l__MOdiagram_atom_right_#1_dim }
- \dim_add:Nn \l__MOdiagram_energy_loss_dim { #3 }
+ \dim_set_eq:Nc \l__modiagram_energy_gain_dim
+ { l__modiagram_atom_left_#1_dim }
+ \dim_sub:Nn \l__modiagram_energy_gain_dim {#2}
+ \dim_set_eq:Nc \l__modiagram_energy_loss_dim
+ { l__modiagram_atom_right_#1_dim }
+ \dim_add:Nn \l__modiagram_energy_loss_dim {#3}
}
{
- \dim_set_eq:Nc \l__MOdiagram_energy_gain_dim
- { l__MOdiagram_atom_right_#1_dim }
- \dim_sub:Nn \l__MOdiagram_energy_gain_dim { #2 }
- \dim_set_eq:Nc \l__MOdiagram_energy_loss_dim
- { l__MOdiagram_atom_left_#1_dim }
- \dim_add:Nn \l__MOdiagram_energy_loss_dim { #3 }
+ \dim_set_eq:Nc \l__modiagram_energy_gain_dim
+ { l__modiagram_atom_right_#1_dim }
+ \dim_sub:Nn \l__modiagram_energy_gain_dim {#2}
+ \dim_set_eq:Nc \l__modiagram_energy_loss_dim
+ { l__modiagram_atom_left_#1_dim }
+ \dim_add:Nn \l__modiagram_energy_loss_dim {#3}
}
}
-\cs_generate_variant:Nn \__MOdiagram_split_energy:NNN { nNN }
% position the spin-up/spin-down el:
-\cs_new_protected:Npn \__MOdiagram_AO_place_electron:nn #1#2
+\cs_new_protected:Npn \__modiagram_AO_place_electron:nn #1#2
{
- \fp_compare:nNnT { #2 } < { 0 }
- { \msg_error:nn { MOdiagram } { electron-placement } }
- \fp_compare:nNnT { abs( #2 ) } > { 1 }
- { \msg_error:nn { MOdiagram } { electron-placement } }
- \bool_if:nTF { #1 }
- { \tl_set:Nn \l__MOdiagram_AO_down_electron_tl { #2 } }
- { \tl_set:Nn \l__MOdiagram_AO_up_electron_tl { #2 } }
+ \fp_compare:nNnT {#2} < {0}
+ { \msg_error:nn {modiagram} {electron-placement} }
+ \fp_compare:nNnT { abs(#2) } > {1}
+ { \msg_error:nn {modiagram} {electron-placement} }
+ \bool_if:nTF {#1}
+ { \tl_set:Nn \l__modiagram_AO_down_electron_tl {#2} }
+ { \tl_set:Nn \l__modiagram_AO_up_electron_tl {#2} }
}
-\cs_generate_variant:Nn \__MOdiagram_AO_place_electron:nn { nx }
+\cs_generate_variant:Nn \__modiagram_AO_place_electron:nn {nx}
-\cs_new_protected:Npn \__MOdiagram_AO_place_electrons:n #1
+\cs_new_protected:Npn \__modiagram_AO_place_electrons:n #1
{
- \fp_set:Nn \l__MOdiagram_tmpa_fp { .5 * ( 1 - #1 ) }
- \__MOdiagram_AO_place_electron:nx { 0 } { \fp_to_tl:N \l__MOdiagram_tmpa_fp }
- \fp_set:Nn \l__MOdiagram_tmpa_fp { .5 * ( 1 + #1 ) }
- \__MOdiagram_AO_place_electron:nx { 1 } { \fp_to_tl:N \l__MOdiagram_tmpa_fp }
+ \fp_set:Nn \l__modiagram_tmpa_fp { .5 * ( 1 - #1 ) }
+ \__modiagram_AO_place_electron:nx {0} { \fp_to_tl:N \l__modiagram_tmpa_fp }
+ \fp_set:Nn \l__modiagram_tmpa_fp { .5 * ( 1 + #1 ) }
+ \__modiagram_AO_place_electron:nx {1} { \fp_to_tl:N \l__modiagram_tmpa_fp }
}
% place the right atom
-\cs_new_protected:Npn \__MOdiagram_molecule_position:n #1
+\cs_new_protected:Npn \__modiagram_molecule_position:n #1
{
- \fp_set:Nn \l__MOdiagram_tmpa_fp { .5 * \dim_to_fp:n {#1} }
- \dim_set:Nn \l__MOdiagram_molecule_position_dim
- { \fp_to_dim:N \l__MOdiagram_tmpa_fp + \l__MOdiagram_left_atom_position_dim }
+ \fp_set:Nn \l__modiagram_tmpa_fp { .5 * \dim_to_fp:n {#1} }
+ \dim_set:Nn \l__modiagram_molecule_position_dim
+ { \fp_to_dim:N \l__modiagram_tmpa_fp + \l__modiagram_left_atom_position_dim }
}
-\cs_generate_variant:Nn \__MOdiagram_molecule_position:n { f }
+\cs_generate_variant:Nn \__modiagram_molecule_position:n {f}
-\__MOdiagram_molecule_position:f
- { \dim_use:N \l__MOdiagram_inter_atom_distance_dim }
+\__modiagram_molecule_position:f
+ { \dim_use:N \l__modiagram_inter_atom_distance_dim }
% set up keys for the environment
-\keys_define:nn { MOdiagram / diagram }
+\keys_define:nn {modiagram/diagram}
{
style .choice: ,
style / plain .code:n =
{
- \bool_set_false:N \l__MOdiagram_AO_square_bool
- \bool_set_false:N \l__MOdiagram_AO_round_bool
- \bool_set_false:N \l__MOdiagram_AO_circle_bool
- \bool_set_false:N \l__MOdiagram_AO_fancy_bool
- \tl_set:Nn \l__MOdiagram_lines_tl { dotted }
+ \bool_set_false:N \l__modiagram_AO_square_bool
+ \bool_set_false:N \l__modiagram_AO_round_bool
+ \bool_set_false:N \l__modiagram_AO_circle_bool
+ \bool_set_false:N \l__modiagram_AO_fancy_bool
+ \tl_set:Nn \l__modiagram_lines_tl { dotted }
} ,
style / square .code:n =
{
- \bool_set_true:N \l__MOdiagram_AO_square_bool
- \bool_set_false:N \l__MOdiagram_AO_round_bool
- \bool_set_false:N \l__MOdiagram_AO_circle_bool
- \bool_set_false:N \l__MOdiagram_AO_fancy_bool
- \tl_set:Nn \l__MOdiagram_lines_tl { gray }
+ \bool_set_true:N \l__modiagram_AO_square_bool
+ \bool_set_false:N \l__modiagram_AO_round_bool
+ \bool_set_false:N \l__modiagram_AO_circle_bool
+ \bool_set_false:N \l__modiagram_AO_fancy_bool
+ \tl_set:Nn \l__modiagram_lines_tl { gray }
} ,
style / circle .code:n =
{
- \bool_set_false:N \l__MOdiagram_AO_square_bool
- \bool_set_false:N \l__MOdiagram_AO_round_bool
- \bool_set_true:N \l__MOdiagram_AO_circle_bool
- \bool_set_false:N \l__MOdiagram_AO_fancy_bool
- \tl_set:Nn \l__MOdiagram_lines_tl { gray }
+ \bool_set_false:N \l__modiagram_AO_square_bool
+ \bool_set_false:N \l__modiagram_AO_round_bool
+ \bool_set_true:N \l__modiagram_AO_circle_bool
+ \bool_set_false:N \l__modiagram_AO_fancy_bool
+ \tl_set:Nn \l__modiagram_lines_tl { gray }
} ,
style / round .code:n =
{
- \bool_set_true:N \l__MOdiagram_AO_square_bool
- \bool_set_true:N \l__MOdiagram_AO_round_bool
- \bool_set_false:N \l__MOdiagram_AO_circle_bool
- \bool_set_false:N \l__MOdiagram_AO_fancy_bool
- \tl_set:Nn \l__MOdiagram_lines_tl { gray }
+ \bool_set_true:N \l__modiagram_AO_square_bool
+ \bool_set_true:N \l__modiagram_AO_round_bool
+ \bool_set_false:N \l__modiagram_AO_circle_bool
+ \bool_set_false:N \l__modiagram_AO_fancy_bool
+ \tl_set:Nn \l__modiagram_lines_tl { gray }
} ,
style / fancy .code:n =
{
- \bool_set_true:N \l__MOdiagram_AO_square_bool
- \bool_set_true:N \l__MOdiagram_AO_round_bool
- \bool_set_false:N \l__MOdiagram_AO_circle_bool
- \bool_set_true:N \l__MOdiagram_AO_fancy_bool
- \tl_set:Nn \l__MOdiagram_lines_tl { densely~dashed }
+ \bool_set_true:N \l__modiagram_AO_square_bool
+ \bool_set_true:N \l__modiagram_AO_round_bool
+ \bool_set_false:N \l__modiagram_AO_circle_bool
+ \bool_set_true:N \l__modiagram_AO_fancy_bool
+ \tl_set:Nn \l__modiagram_lines_tl { densely~dashed }
} ,
- lines .tl_set:N = \l__MOdiagram_lines_tl ,
+ lines .tl_set:N = \l__modiagram_lines_tl ,
distance .code:n =
{
- \dim_set:Nn \l__MOdiagram_inter_atom_distance_dim { #1 }
- \__MOdiagram_molecule_position:n { #1 }
+ \dim_set:Nn \l__modiagram_inter_atom_distance_dim {#1}
+ \__modiagram_molecule_position:n {#1}
} ,
- AO-width .tl_set:N = \l__MOdiagram_AO_width_dim ,
- up-el-pos .code:n = \__MOdiagram_AO_place_electron:nn { 0 } { #1 } ,
- down-el-pos .code:n = \__MOdiagram_AO_place_electron:nn { 1 } { #1 } ,
- el-sep .code:n = \__MOdiagram_AO_place_electrons:n { #1 } ,
- labels .bool_set:N = \l__MOdiagram_AO_labels_bool ,
- names .bool_set:N = \l__MOdiagram_names_bool ,
- names-style .tl_set:N = \l__MOdiagram_names_style_tl ,
+ AO-width .tl_set:N = \l__modiagram_AO_width_dim ,
+ up-el-pos .code:n = \__modiagram_AO_place_electron:nn {0} {#1} ,
+ down-el-pos .code:n = \__modiagram_AO_place_electron:nn {1} {#1} ,
+ el-sep .code:n = \__modiagram_AO_place_electrons:n {#1} ,
+ labels .bool_set:N = \l__modiagram_AO_labels_bool ,
+ names .bool_set:N = \l__modiagram_names_bool ,
+ names-style .tl_set:N = \l__modiagram_names_style_tl ,
names-style-add .code:n =
- { \tl_put_right:Nn \l__MOdiagram_names_style_tl { , #1 } } ,
- labels-fs .tl_set:N = \l__MOdiagram_orbital_label_fontsize_tl ,
- labels-style .tl_set:N = \l__MOdiagram_orbital_label_style_tl
+ { \tl_put_right:Nn \l__modiagram_names_style_tl { , #1 } } ,
+ labels-fs .tl_set:N = \l__modiagram_orbital_label_fontsize_tl ,
+ labels-style .tl_set:N = \l__modiagram_orbital_label_style_tl
}
-\ProcessKeysOptions { MOdiagram / diagram }
+\ProcessKeysOptions { modiagram / diagram }
% --------------------------------------------------------------------------- %
% setup command
-\NewDocumentCommand \MOsetup { m }
- { \keys_set:nn { MOdiagram / diagram } { #1 } }
+\NewDocumentCommand \setmodiagram {+m}
+ { \keys_set:nn {modiagram/diagram} {#1} }
+\NewDocumentCommand \MOsetup {+m}
+ {
+ \msg_warning:nnnnn {modiagram} {deprecated}
+ {command}
+ {\MOsetup}
+ {\setmodiagram}
+ \keys_set:nn {modiagram/diagram} {#1}
+ }
+
% --------------------------------------------------------------------------- %
% draw AOs
-\tl_new:N \l__MOdiagram_atom_left_name_tl
-\tl_new:N \l__MOdiagram_atom_right_name_tl
+\tl_new:N \l__modiagram_atom_left_name_tl
+\tl_new:N \l__modiagram_atom_right_name_tl
-\bool_new:N \l__MOdiagram_left_atom_placed_bool
-\bool_set_false:N \l__MOdiagram_left_atom_placed_bool
-\bool_new:N \l__MOdiagram_right_atom_placed_bool
-\bool_set_false:N \l__MOdiagram_right_atom_placed_bool
+\bool_new:N \l__modiagram_left_atom_placed_bool
+\bool_set_false:N \l__modiagram_left_atom_placed_bool
+\bool_new:N \l__modiagram_right_atom_placed_bool
+\bool_set_false:N \l__modiagram_right_atom_placed_bool
-\NewDocumentCommand \__MOdiagram_atom: { o m m }
+\NewDocumentCommand \__modiagram_atom: {omm}
{
- \__MOdiagram_atom_disable:
- \keys_set:nn { MOdiagram / atom } { position = #2 }
- \keys_set:nn { MOdiagram / atom } { #3 }
- \bool_if:NTF \l__MOdiagram_atom_left_bool
- { \bool_set_true:N \l__MOdiagram_left_atom_placed_bool }
- { \bool_set_true:N \l__MOdiagram_right_atom_placed_bool }
- \IfNoValueF { #1 }
+ \__modiagram_atom_disable:
+ \keys_set:nn {modiagram/atom} { position = #2 }
+ \keys_set:nn {modiagram/atom} {#3}
+ \bool_if:NTF \l__modiagram_atom_left_bool
+ { \bool_set_true:N \l__modiagram_left_atom_placed_bool }
+ { \bool_set_true:N \l__modiagram_right_atom_placed_bool }
+ \IfNoValueF {#1}
{
- \bool_if:NTF \l__MOdiagram_atom_left_bool
- { \tl_set:Nn \l__MOdiagram_atom_left_name_tl { #1 } }
- { \tl_set:Nn \l__MOdiagram_atom_right_name_tl { #1 } }
+ \bool_if:NTF \l__modiagram_atom_left_bool
+ { \tl_set:Nn \l__modiagram_atom_left_name_tl {#1} }
+ { \tl_set:Nn \l__modiagram_atom_right_name_tl {#1} }
}
- \__MOdiagram_one_s:
- \__MOdiagram_two_s:
- \__MOdiagram_two_p:
-% \__MOdiagram_three_s:
-% \__MOdiagram_three_p:
-% \__MOdiagram_four_s:
+ \__modiagram_one_s:
+ \__modiagram_two_s:
+ \__modiagram_two_p:
+% \__modiagram_three_s:
+% \__modiagram_three_p:
+% \__modiagram_four_s:
}
-\bool_new:N \l__MOdiagram_atom_left_bool
+\bool_new:N \l__modiagram_atom_left_bool
% is \atom placed left or right?
-\keys_define:nn { MOdiagram / atom }
+\keys_define:nn {modiagram/atom}
{
position .choice: ,
position / left .code:n =
- { \bool_set_true:N \l__MOdiagram_atom_left_bool } ,
+ { \bool_set_true:N \l__modiagram_atom_left_bool } ,
position / right .code:n =
- { \bool_set_false:N \l__MOdiagram_atom_left_bool }
+ { \bool_set_false:N \l__modiagram_atom_left_bool }
}
-\dim_new:N \l__MOdiagram_atom_xshift_dim
+\dim_new:N \l__modiagram_atom_xshift_dim
% these are going to be our `arguments' for the \atom command:
-\keys_define:nn { MOdiagram / atom }
+\keys_define:nn {modiagram/atom}
{
- 1s .code:n = { \__MOdiagram_one_s_set:n { #1 } } ,
+ 1s .code:n = { \__modiagram_one_s_set:n {#1} } ,
1s .default:n = { 0 ; pair } ,
- 2s .code:n = { \__MOdiagram_two_s_set:n { #1 } } ,
+ 2s .code:n = { \__modiagram_two_s_set:n {#1} } ,
2s .default:n = { 2 ; pair } ,
- 2p .code:n = { \__MOdiagram_two_p_set:n { #1 } } ,
+ 2p .code:n = { \__modiagram_two_p_set:n {#1} } ,
2p .default:n = { 5 ; pair , pair , pair } ,
- color .code:n = { \__MOdiagram_electron_color_set:n { #1 } } ,
- label .code:n = { \__MOdiagram_orbital_label_set:n { #1 } } ,
- up-el-pos .code:n = { \__MOdiagram_electron_up_set:n { #1 } } ,
- down-el-pos .code:n = { \__MOdiagram_electron_down_set:n { #1 } }
+ color .code:n = { \__modiagram_electron_color_set:n {#1} } ,
+ label .code:n = { \__modiagram_orbital_label_set:n {#1} } ,
+ up-el-pos .code:n = { \__modiagram_electron_up_set:n {#1} } ,
+ down-el-pos .code:n = { \__modiagram_electron_down_set:n {#1} }
}
% --------------------------------------------------------------------------- %
% 1s orbital
-\dim_new:N \l__MOdiagram_atom_one_s_dim
-\dim_new:N \l__MOdiagram_atom_left_one_s_dim
-\dim_new:N \l__MOdiagram_atom_right_one_s_dim
+\dim_new:N \l__modiagram_atom_one_s_dim
+\dim_new:N \l__modiagram_atom_left_one_s_dim
+\dim_new:N \l__modiagram_atom_right_one_s_dim
-\tl_new:N \l__MOdiagram_AO_one_s_electron_tl
+\tl_new:N \l__modiagram_AO_one_s_electron_tl
-\bool_new:N \l__MOdiagram_atom_one_s_bool
-\bool_new:N \l__MOdiagram_one_s_left_bool
-\bool_set_false:N \l__MOdiagram_one_s_left_bool
-\bool_new:N \l__MOdiagram_one_s_right_bool
-\bool_set_false:N \l__MOdiagram_one_s_right_bool
+\bool_new:N \l__modiagram_atom_one_s_bool
+\bool_new:N \l__modiagram_one_s_left_bool
+\bool_set_false:N \l__modiagram_one_s_left_bool
+\bool_new:N \l__modiagram_one_s_right_bool
+\bool_set_false:N \l__modiagram_one_s_right_bool
% read 1s argument
-\cs_new_protected:Npn \__MOdiagram_one_s_set:n #1
+\cs_new_protected:Npn \__modiagram_one_s_set:n #1
{
- \bool_set_true:N \l__MOdiagram_atom_one_s_bool
- \tl_if_in:onTF { #1 } { ; }
- { \__MOdiagram_one_s_set_aux:n #1 \q_stop }
+ \bool_set_true:N \l__modiagram_atom_one_s_bool
+ \tl_if_in:onTF {#1} {;}
+ { \__modiagram_one_s_set_aux:n #1 \q_stop }
{
- \tl_clear:N \l__MOdiagram_AO_one_s_electron_tl
- \tl_if_blank:nTF { #1 }
- { \dim_set:Nn \l__MOdiagram_atom_one_s_dim { 0 cm } }
- { \dim_set:Nn \l__MOdiagram_atom_one_s_dim { #1 cm } }
+ \tl_clear:N \l__modiagram_AO_one_s_electron_tl
+ \tl_if_blank:nTF {#1}
+ { \dim_set:Nn \l__modiagram_atom_one_s_dim {0cm} }
+ { \dim_set:Nn \l__modiagram_atom_one_s_dim {#1cm} }
}
}
-\cs_new_protected:Npn \__MOdiagram_one_s_set_aux:n #1;#2 \q_stop
+\cs_new_protected:Npn \__modiagram_one_s_set_aux:n #1;#2 \q_stop
{
- \tl_if_blank:nTF { #1 }
- { \dim_set:Nn \l__MOdiagram_atom_one_s_dim { 0 cm } }
- { \dim_set:Nn \l__MOdiagram_atom_one_s_dim { #1 cm } }
- \tl_set:Nn \l__MOdiagram_AO_one_s_electron_tl { #2 }
+ \tl_if_blank:nTF {#1}
+ { \dim_set:Nn \l__modiagram_atom_one_s_dim {0cm} }
+ { \dim_set:Nn \l__modiagram_atom_one_s_dim {#1cm} }
+ \tl_set:Nn \l__modiagram_AO_one_s_electron_tl {#2}
}
% display 1s orbital
-\cs_new_protected:Npn \__MOdiagram_one_s:
+\cs_new_protected:Npn \__modiagram_one_s:
{
- \bool_if:NT \l__MOdiagram_atom_one_s_bool
+ \bool_if:NT \l__modiagram_atom_one_s_bool
{
- \bool_if:NTF \l__MOdiagram_atom_left_bool
+ \bool_if:NTF \l__modiagram_atom_left_bool
{
\dim_set_eq:NN
- \l__MOdiagram_atom_xshift_dim
- \l__MOdiagram_left_atom_position_dim
+ \l__modiagram_atom_xshift_dim
+ \l__modiagram_left_atom_position_dim
\dim_set_eq:NN
- \l__MOdiagram_atom_left_one_s_dim
- \l__MOdiagram_atom_one_s_dim
- \bool_set_true:N \l__MOdiagram_one_s_left_bool
+ \l__modiagram_atom_left_one_s_dim
+ \l__modiagram_atom_one_s_dim
+ \bool_set_true:N \l__modiagram_one_s_left_bool
}
{
- \dim_set:Nn \l__MOdiagram_atom_xshift_dim
+ \dim_set:Nn \l__modiagram_atom_xshift_dim
{
- \l__MOdiagram_left_atom_position_dim
- + \l__MOdiagram_inter_atom_distance_dim
+ \l__modiagram_left_atom_position_dim
+ + \l__modiagram_inter_atom_distance_dim
}
\dim_set_eq:NN
- \l__MOdiagram_atom_right_one_s_dim
- \l__MOdiagram_atom_one_s_dim
- \bool_set_true:N \l__MOdiagram_one_s_right_bool
+ \l__modiagram_atom_right_one_s_dim
+ \l__modiagram_atom_one_s_dim
+ \bool_set_true:N \l__modiagram_one_s_right_bool
}
- \__MOdiagram_energy_range:N \l__MOdiagram_atom_one_s_dim
- \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
+ \__modiagram_energy_range:N \l__modiagram_atom_one_s_dim
+ \__modiagram_node:n { inner~sep=0 , outer~sep=0 }
(1s
- \bool_if:NTF \l__MOdiagram_atom_left_bool
- { left }
- { right }
+ \bool_if:NTF \l__modiagram_atom_left_bool
+ {left}
+ {right}
)
- at ( \l__MOdiagram_atom_xshift_dim , \l__MOdiagram_atom_one_s_dim )
+ at ( \l__modiagram_atom_xshift_dim , \l__modiagram_atom_one_s_dim )
{
- \bool_if:NTF \l__MOdiagram_atom_left_bool
+ \bool_if:NTF \l__modiagram_atom_left_bool
{
- \__MOdiagram_get_electron_color:n { 1sleft }
- \__MOdiagram_get_electron_up:n { 1sleft }
- \__MOdiagram_get_electron_down:n { 1sleft }
+ \__modiagram_get_electron_color:n {1sleft}
+ \__modiagram_get_electron_up:n {1sleft}
+ \__modiagram_get_electron_down:n {1sleft}
}
{
- \__MOdiagram_get_electron_color:n { 1sright }
- \__MOdiagram_get_electron_up:n { 1sright }
- \__MOdiagram_get_electron_down:n { 1sright }
+ \__modiagram_get_electron_color:n {1sright}
+ \__modiagram_get_electron_up:n {1sright}
+ \__modiagram_get_electron_down:n {1sright}
}
- \__MOdiagram_AO:ff
- { \tl_use:N \l__MOdiagram_AO_one_s_electron_tl }
- { \tl_use:N \l__MOdiagram_electron_current_color_tl }
+ \__modiagram_AO:ff
+ { \tl_use:N \l__modiagram_AO_one_s_electron_tl }
+ { \tl_use:N \l__modiagram_electron_current_color_tl }
} ;
- \bool_if:NTF \l__MOdiagram_atom_left_bool
- { \__MOdiagram_get_orbital_label:n { 1s left } }
- { \__MOdiagram_get_orbital_label:n { 1s right } }
+ \bool_if:NTF \l__modiagram_atom_left_bool
+ { \__modiagram_get_orbital_label:n {1sleft} }
+ { \__modiagram_get_orbital_label:n {1sright} }
}
}
% --------------------------------------------------------------------------- %
% 2s orbital
-\dim_new:N \l__MOdiagram_atom_two_s_dim
-\dim_new:N \l__MOdiagram_atom_left_two_s_dim
-\dim_new:N \l__MOdiagram_atom_right_two_s_dim
+\dim_new:N \l__modiagram_atom_two_s_dim
+\dim_new:N \l__modiagram_atom_left_two_s_dim
+\dim_new:N \l__modiagram_atom_right_two_s_dim
-\tl_new:N \l__MOdiagram_AO_two_s_electron_tl
+\tl_new:N \l__modiagram_AO_two_s_electron_tl
-\bool_new:N \l__MOdiagram_atom_two_s_bool
-\bool_new:N \l__MOdiagram_two_s_left_bool
-\bool_set_false:N \l__MOdiagram_two_s_left_bool
-\bool_new:N \l__MOdiagram_two_s_right_bool
-\bool_set_false:N \l__MOdiagram_two_s_right_bool
+\bool_new:N \l__modiagram_atom_two_s_bool
+\bool_new:N \l__modiagram_two_s_left_bool
+\bool_set_false:N \l__modiagram_two_s_left_bool
+\bool_new:N \l__modiagram_two_s_right_bool
+\bool_set_false:N \l__modiagram_two_s_right_bool
% read 2s argument
-\cs_new_protected:Npn \__MOdiagram_two_s_set:n #1
+\cs_new_protected:Npn \__modiagram_two_s_set:n #1
{
- \bool_set_true:N \l__MOdiagram_atom_two_s_bool
- \tl_if_in:onTF { #1 } { ; }
- { \__MOdiagram_two_s_set_aux:n #1 \q_stop }
+ \bool_set_true:N \l__modiagram_atom_two_s_bool
+ \tl_if_in:onTF {#1} {;}
+ { \__modiagram_two_s_set_aux:n #1 \q_stop }
{
- \tl_clear:N \l__MOdiagram_AO_two_s_electron_tl
- \tl_if_blank:nTF { #1 }
- { \dim_set:Nn \l__MOdiagram_atom_two_s_dim { 2 cm } }
- { \dim_set:Nn \l__MOdiagram_atom_two_s_dim { #1 cm } }
+ \tl_clear:N \l__modiagram_AO_two_s_electron_tl
+ \tl_if_blank:nTF {#1}
+ { \dim_set:Nn \l__modiagram_atom_two_s_dim {2cm} }
+ { \dim_set:Nn \l__modiagram_atom_two_s_dim {#1cm} }
}
}
-\cs_new_protected:Npn \__MOdiagram_two_s_set_aux:n #1;#2 \q_stop
+\cs_new_protected:Npn \__modiagram_two_s_set_aux:n #1;#2 \q_stop
{
- \tl_if_blank:nTF { #1 }
- { \dim_set:Nn \l__MOdiagram_atom_two_s_dim { 2 cm } }
- { \dim_set:Nn \l__MOdiagram_atom_two_s_dim { #1 cm } }
- \tl_set:Nn \l__MOdiagram_AO_two_s_electron_tl { #2 }
+ \tl_if_blank:nTF {#1}
+ { \dim_set:Nn \l__modiagram_atom_two_s_dim {2cm} }
+ { \dim_set:Nn \l__modiagram_atom_two_s_dim {#1cm} }
+ \tl_set:Nn \l__modiagram_AO_two_s_electron_tl {#2}
}
% display 2s orbital
-\cs_new_protected:Npn \__MOdiagram_two_s:
+\cs_new_protected:Npn \__modiagram_two_s:
{
- \bool_if:NT \l__MOdiagram_atom_two_s_bool
+ \dim_show:N \l__modiagram_atom_two_s_dim
+ \bool_if:NT \l__modiagram_atom_two_s_bool
{
- \bool_if:NTF \l__MOdiagram_atom_left_bool
+ \bool_if:NTF \l__modiagram_atom_left_bool
{
\dim_set_eq:NN
- \l__MOdiagram_atom_xshift_dim
- \l__MOdiagram_left_atom_position_dim
+ \l__modiagram_atom_xshift_dim
+ \l__modiagram_left_atom_position_dim
\dim_set_eq:NN
- \l__MOdiagram_atom_left_two_s_dim
- \l__MOdiagram_atom_two_s_dim
- \bool_set_true:N \l__MOdiagram_two_s_left_bool
+ \l__modiagram_atom_left_two_s_dim
+ \l__modiagram_atom_two_s_dim
+ \bool_set_true:N \l__modiagram_two_s_left_bool
}
{
- \dim_set:Nn \l__MOdiagram_atom_xshift_dim
+ \dim_set:Nn \l__modiagram_atom_xshift_dim
{
- \l__MOdiagram_left_atom_position_dim
- + \l__MOdiagram_inter_atom_distance_dim
+ \l__modiagram_left_atom_position_dim
+ + \l__modiagram_inter_atom_distance_dim
}
\dim_set_eq:NN
- \l__MOdiagram_atom_right_two_s_dim
- \l__MOdiagram_atom_two_s_dim
- \bool_set_true:N \l__MOdiagram_two_s_right_bool
+ \l__modiagram_atom_right_two_s_dim
+ \l__modiagram_atom_two_s_dim
+ \bool_set_true:N \l__modiagram_two_s_right_bool
}
- \__MOdiagram_energy_range:N \l__MOdiagram_atom_two_s_dim
- \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
+ \__modiagram_energy_range:N \l__modiagram_atom_two_s_dim
+ \__modiagram_node:n { inner~sep=0 , outer~sep=0 }
(2s
- \bool_if:NTF \l__MOdiagram_atom_left_bool
- { left }
- { right }
+ \bool_if:NTF \l__modiagram_atom_left_bool
+ {left}
+ {right}
)
- at ( \l__MOdiagram_atom_xshift_dim , \l__MOdiagram_atom_two_s_dim )
+ at ( \l__modiagram_atom_xshift_dim , \l__modiagram_atom_two_s_dim )
{
- \bool_if:NTF \l__MOdiagram_atom_left_bool
+ \bool_if:NTF \l__modiagram_atom_left_bool
{
- \__MOdiagram_get_electron_color:n { 2sleft }
- \__MOdiagram_get_electron_up:n { 2sleft }
- \__MOdiagram_get_electron_down:n { 2sleft }
+ \__modiagram_get_electron_color:n {2sleft}
+ \__modiagram_get_electron_up:n {2sleft}
+ \__modiagram_get_electron_down:n {2sleft}
}
{
- \__MOdiagram_get_electron_color:n { 2sright }
- \__MOdiagram_get_electron_up:n { 2sright }
- \__MOdiagram_get_electron_down:n { 2sright }
+ \__modiagram_get_electron_color:n {2sright}
+ \__modiagram_get_electron_up:n {2sright}
+ \__modiagram_get_electron_down:n {2sright}
}
- \__MOdiagram_AO:ff
- { \tl_use:N \l__MOdiagram_AO_two_s_electron_tl }
- { \tl_use:N \l__MOdiagram_electron_current_color_tl }
+ \__modiagram_AO:ff
+ { \tl_use:N \l__modiagram_AO_two_s_electron_tl }
+ { \tl_use:N \l__modiagram_electron_current_color_tl }
} ;
- \bool_if:NTF \l__MOdiagram_atom_left_bool
- { \__MOdiagram_get_orbital_label:n { 2s left } }
- { \__MOdiagram_get_orbital_label:n { 2s right } }
+ \bool_if:NTF \l__modiagram_atom_left_bool
+ { \__modiagram_get_orbital_label:n {2sleft} }
+ { \__modiagram_get_orbital_label:n {2sright} }
}
}
% --------------------------------------------------------------------------- %
% 2p orbital
-\dim_new:N \l__MOdiagram_atom_two_p_dim
-\dim_new:N \l__MOdiagram_atom_left_two_p_dim
-\dim_new:N \l__MOdiagram_atom_right_two_p_dim
+\dim_new:N \l__modiagram_atom_two_p_dim
+\dim_new:N \l__modiagram_atom_left_two_p_dim
+\dim_new:N \l__modiagram_atom_right_two_p_dim
-\dim_new:N \l__MOdiagram_atom_px_shift_dim
-\dim_new:N \l__MOdiagram_atom_py_shift_dim
-\dim_new:N \l__MOdiagram_atom_pz_shift_dim
+\dim_new:N \l__modiagram_atom_px_shift_dim
+\dim_new:N \l__modiagram_atom_py_shift_dim
+\dim_new:N \l__modiagram_atom_pz_shift_dim
-\tl_new:N \l__MOdiagram_AO_two_px_electron_tl
-\tl_new:N \l__MOdiagram_AO_two_py_electron_tl
-\tl_new:N \l__MOdiagram_AO_two_pz_electron_tl
+\tl_new:N \l__modiagram_AO_two_px_electron_tl
+\tl_new:N \l__modiagram_AO_two_py_electron_tl
+\tl_new:N \l__modiagram_AO_two_pz_electron_tl
-\bool_new:N \l__MOdiagram_atom_two_p_bool
-\bool_new:N \l__MOdiagram_two_p_left_bool
-\bool_set_false:N \l__MOdiagram_two_p_left_bool
-\bool_new:N \l__MOdiagram_two_p_right_bool
-\bool_set_false:N \l__MOdiagram_two_p_right_bool
+\bool_new:N \l__modiagram_atom_two_p_bool
+\bool_new:N \l__modiagram_two_p_left_bool
+\bool_set_false:N \l__modiagram_two_p_left_bool
+\bool_new:N \l__modiagram_two_p_right_bool
+\bool_set_false:N \l__modiagram_two_p_right_bool
% read 2p argument
-\cs_new_protected:Npn \__MOdiagram_two_p_set:n #1
+\cs_new_protected:Npn \__modiagram_two_p_set:n #1
{
- \bool_set_true:N \l__MOdiagram_atom_two_p_bool
- \tl_if_in:onTF { #1 } { ; }
- { \__MOdiagram_two_p_set_aux_i:n #1 \q_stop }
+ \bool_set_true:N \l__modiagram_atom_two_p_bool
+ \tl_if_in:onTF {#1} {;}
+ { \__modiagram_two_p_set_aux_i:n #1 \q_stop }
{
- \tl_clear:N \l__MOdiagram_AO_two_px_electron_tl
- \tl_clear:N \l__MOdiagram_AO_two_py_electron_tl
- \tl_clear:N \l__MOdiagram_AO_two_pz_electron_tl
- \tl_if_blank:nTF { #1 }
- { \dim_set:Nn \l__MOdiagram_atom_two_p_dim { 5 cm } }
- { \dim_set:Nn \l__MOdiagram_atom_two_p_dim { #1 cm } }
+ \tl_clear:N \l__modiagram_AO_two_px_electron_tl
+ \tl_clear:N \l__modiagram_AO_two_py_electron_tl
+ \tl_clear:N \l__modiagram_AO_two_pz_electron_tl
+ \tl_if_blank:nTF {#1}
+ { \dim_set:Nn \l__modiagram_atom_two_p_dim { 5 cm } }
+ { \dim_set:Nn \l__modiagram_atom_two_p_dim { #1 cm } }
}
}
-\cs_new_protected:Npn \__MOdiagram_two_p_set_aux_i:n #1;#2 \q_stop
+\cs_new_protected:Npn \__modiagram_two_p_set_aux_i:n #1;#2 \q_stop
{
- \tl_if_blank:nTF { #1 }
- { \dim_set:Nn \l__MOdiagram_atom_two_p_dim { 5 cm } }
- { \dim_set:Nn \l__MOdiagram_atom_two_p_dim { #1 cm } }
- \__MOdiagram_two_p_set_aux_ii:n { #2 }
+ \tl_if_blank:nTF {#1}
+ { \dim_set:Nn \l__modiagram_atom_two_p_dim { 5 cm } }
+ { \dim_set:Nn \l__modiagram_atom_two_p_dim { #1 cm } }
+ \__modiagram_two_p_set_aux_ii:n {#2}
}
-\NewDocumentCommand \__MOdiagram_two_p_set_aux_ii:n
- { > { \SplitArgument { 2 } { , } } m }
- { \__MOdiagram_two_p_set_aux_iii:nnn #1 }
+\NewDocumentCommand \__modiagram_two_p_set_aux_ii:n
+ { > { \SplitArgument {2} {,} } m }
+ { \__modiagram_two_p_set_aux_iii:nnn #1 }
-\cs_set_nopar:Npn \__MOdiagram_two_p_set_aux_iii:nnn #1#2#3
+\cs_set_nopar:Npn \__modiagram_two_p_set_aux_iii:nnn #1#2#3
{
- \tl_if_blank:nF { #1 } { \tl_set:Nn \l__MOdiagram_AO_two_px_electron_tl { #1 } }
- \tl_if_blank:nF { #2 } { \tl_set:Nn \l__MOdiagram_AO_two_py_electron_tl { #2 } }
- \tl_if_blank:nF { #3 } { \tl_set:Nn \l__MOdiagram_AO_two_pz_electron_tl { #3 } }
+ \tl_if_blank:nF {#1} { \tl_set:Nn \l__modiagram_AO_two_px_electron_tl {#1} }
+ \tl_if_blank:nF {#2} { \tl_set:Nn \l__modiagram_AO_two_py_electron_tl {#2} }
+ \tl_if_blank:nF {#3} { \tl_set:Nn \l__modiagram_AO_two_pz_electron_tl {#3} }
}
% place the x, y, and z orbitals
-\cs_new_protected:Npn \__MOdiagram_p_orbitals_shift:nnn #1#2#3
+\cs_new_protected:Npn \__modiagram_p_orbitals_shift:nnn #1#2#3
{
- \fp_set:Nn \l__MOdiagram_tmpa_fp { \dim_to_fp:n { \l__MOdiagram_AO_width_dim } }
+ \fp_set:Nn \l__modiagram_tmpa_fp { \dim_to_fp:n { \l__modiagram_AO_width_dim } }
{
- \fp_set:Nn \l__MOdiagram_tmpa_fp { #1 * \l__MOdiagram_tmpa_fp }
- \dim_gset:Nn \l__MOdiagram_atom_px_shift_dim { \fp_to_dim:N \l__MOdiagram_tmpa_fp }
+ \fp_set:Nn \l__modiagram_tmpa_fp { #1 * \l__modiagram_tmpa_fp }
+ \dim_gset:Nn \l__modiagram_atom_px_shift_dim { \fp_to_dim:N \l__modiagram_tmpa_fp }
}
{
- \fp_set:Nn \l__MOdiagram_tmpa_fp { #2 * \l__MOdiagram_tmpa_fp }
- \dim_gset:Nn \l__MOdiagram_atom_py_shift_dim { \fp_to_dim:N \l__MOdiagram_tmpa_fp }
+ \fp_set:Nn \l__modiagram_tmpa_fp { #2 * \l__modiagram_tmpa_fp }
+ \dim_gset:Nn \l__modiagram_atom_py_shift_dim { \fp_to_dim:N \l__modiagram_tmpa_fp }
}
{
- \fp_set:Nn \l__MOdiagram_tmpa_fp { #3 * \l__MOdiagram_tmpa_fp }
- \dim_gset:Nn \l__MOdiagram_atom_pz_shift_dim { \fp_to_dim:N \l__MOdiagram_tmpa_fp }
+ \fp_set:Nn \l__modiagram_tmpa_fp { #3 * \l__modiagram_tmpa_fp }
+ \dim_gset:Nn \l__modiagram_atom_pz_shift_dim { \fp_to_dim:N \l__modiagram_tmpa_fp }
}
}
% display 2p orbitals
-\cs_new_protected:Npn \__MOdiagram_two_p:
+\cs_new_protected:Npn \__modiagram_two_p:
{
- \bool_if:NT \l__MOdiagram_atom_two_p_bool
+ \bool_if:NT \l__modiagram_atom_two_p_bool
{
- \bool_if:NTF \l__MOdiagram_atom_left_bool
+ \bool_if:NTF \l__modiagram_atom_left_bool
{
\dim_set_eq:NN
- \l__MOdiagram_atom_xshift_dim
- \l__MOdiagram_left_atom_position_dim
- \__MOdiagram_p_orbitals_shift:nnn { -4 } { -2 } { 0 }
+ \l__modiagram_atom_xshift_dim
+ \l__modiagram_left_atom_position_dim
+ \__modiagram_p_orbitals_shift:nnn {-4} {-2} {0}
\dim_set_eq:NN
- \l__MOdiagram_atom_left_two_p_dim
- \l__MOdiagram_atom_two_p_dim
+ \l__modiagram_atom_left_two_p_dim
+ \l__modiagram_atom_two_p_dim
\dim_set_eq:NN
\l_energy_axis_dim
- \l__MOdiagram_atom_px_shift_dim
- \bool_set_true:N \l__MOdiagram_two_p_left_bool
+ \l__modiagram_atom_px_shift_dim
+ \bool_set_true:N \l__modiagram_two_p_left_bool
}
{
- \dim_set:Nn \l__MOdiagram_atom_xshift_dim
+ \dim_set:Nn \l__modiagram_atom_xshift_dim
{
- \l__MOdiagram_left_atom_position_dim
- + \l__MOdiagram_inter_atom_distance_dim
+ \l__modiagram_left_atom_position_dim
+ + \l__modiagram_inter_atom_distance_dim
}
- \__MOdiagram_p_orbitals_shift:nnn { 0 } { 2 } { 4 }
+ \__modiagram_p_orbitals_shift:nnn {0} {2} {4}
\dim_set_eq:NN
- \l__MOdiagram_atom_right_two_p_dim
- \l__MOdiagram_atom_two_p_dim
- \bool_set_true:N \l__MOdiagram_two_p_right_bool
+ \l__modiagram_atom_right_two_p_dim
+ \l__modiagram_atom_two_p_dim
+ \bool_set_true:N \l__modiagram_two_p_right_bool
}
- \__MOdiagram_energy_range:N \l__MOdiagram_atom_two_p_dim
- \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
+ \__modiagram_energy_range:N \l__modiagram_atom_two_p_dim
+ \__modiagram_node:n { inner~sep=0 , outer~sep=0 }
(2pz
- \bool_if:NTF \l__MOdiagram_atom_left_bool
- { left }
- { right }
+ \bool_if:NTF \l__modiagram_atom_left_bool
+ {left}
+ {right}
)
at
(
- \l__MOdiagram_atom_xshift_dim + \l__MOdiagram_atom_pz_shift_dim ,
- \l__MOdiagram_atom_two_p_dim
+ \l__modiagram_atom_xshift_dim + \l__modiagram_atom_pz_shift_dim ,
+ \l__modiagram_atom_two_p_dim
)
{
- \bool_if:NTF \l__MOdiagram_atom_left_bool
+ \bool_if:NTF \l__modiagram_atom_left_bool
{
- \__MOdiagram_get_electron_color:n { 2pz left }
- \__MOdiagram_get_electron_up:n { 2pz left }
- \__MOdiagram_get_electron_down:n { 2pz left }
+ \__modiagram_get_electron_color:n {2pzleft}
+ \__modiagram_get_electron_up:n {2pzleft}
+ \__modiagram_get_electron_down:n {2pzleft}
}
{
- \__MOdiagram_get_electron_color:n { 2pz right }
- \__MOdiagram_get_electron_up:n { 2pz right }
- \__MOdiagram_get_electron_down:n { 2pz right }
+ \__modiagram_get_electron_color:n {2pzright}
+ \__modiagram_get_electron_up:n {2pzright}
+ \__modiagram_get_electron_down:n {2pzright}
}
- \__MOdiagram_AO:ff
- { \tl_use:N \l__MOdiagram_AO_two_pz_electron_tl }
- { \tl_use:N \l__MOdiagram_electron_current_color_tl }
+ \__modiagram_AO:ff
+ { \tl_use:N \l__modiagram_AO_two_pz_electron_tl }
+ { \tl_use:N \l__modiagram_electron_current_color_tl }
} ;
- \bool_if:NTF \l__MOdiagram_atom_left_bool
- { \__MOdiagram_get_orbital_label:n { 2pz left } }
- { \__MOdiagram_get_orbital_label:n { 2pz right } }
- \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
+ \bool_if:NTF \l__modiagram_atom_left_bool
+ { \__modiagram_get_orbital_label:n {2pzleft} }
+ { \__modiagram_get_orbital_label:n {2pzright} }
+ \__modiagram_node:n { inner~sep=0 , outer~sep=0 }
(2py
- \bool_if:NTF \l__MOdiagram_atom_left_bool
- { left }
- { right }
+ \bool_if:NTF \l__modiagram_atom_left_bool
+ {left}
+ {right}
)
at
(
- \l__MOdiagram_atom_xshift_dim + \l__MOdiagram_atom_py_shift_dim ,
- \l__MOdiagram_atom_two_p_dim
+ \l__modiagram_atom_xshift_dim + \l__modiagram_atom_py_shift_dim ,
+ \l__modiagram_atom_two_p_dim
)
{
- \bool_if:NTF \l__MOdiagram_atom_left_bool
+ \bool_if:NTF \l__modiagram_atom_left_bool
{
- \__MOdiagram_get_electron_color:n { 2py left }
- \__MOdiagram_get_electron_up:n { 2py left }
- \__MOdiagram_get_electron_down:n { 2py left }
+ \__modiagram_get_electron_color:n {2pyleft}
+ \__modiagram_get_electron_up:n {2pyleft}
+ \__modiagram_get_electron_down:n {2pyleft}
}
{
- \__MOdiagram_get_electron_color:n { 2py right }
- \__MOdiagram_get_electron_up:n { 2py right }
- \__MOdiagram_get_electron_down:n { 2py right }
+ \__modiagram_get_electron_color:n {2pyright}
+ \__modiagram_get_electron_up:n {2pyright}
+ \__modiagram_get_electron_down:n {2pyright}
}
- \__MOdiagram_AO:ff
- { \tl_use:N \l__MOdiagram_AO_two_py_electron_tl }
- { \tl_use:N \l__MOdiagram_electron_current_color_tl }
+ \__modiagram_AO:ff
+ { \tl_use:N \l__modiagram_AO_two_py_electron_tl }
+ { \tl_use:N \l__modiagram_electron_current_color_tl }
} ;
- \bool_if:NTF \l__MOdiagram_atom_left_bool
- { \__MOdiagram_get_orbital_label:n { 2py left } }
- { \__MOdiagram_get_orbital_label:n { 2py right } }
- \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
+ \bool_if:NTF \l__modiagram_atom_left_bool
+ { \__modiagram_get_orbital_label:n {2pyleft} }
+ { \__modiagram_get_orbital_label:n {2pyright} }
+ \__modiagram_node:n { inner~sep=0 , outer~sep=0 }
(2px
- \bool_if:NTF \l__MOdiagram_atom_left_bool
- { left }
- { right }
+ \bool_if:NTF \l__modiagram_atom_left_bool
+ {left}
+ {right}
)
at
(
- \l__MOdiagram_atom_xshift_dim + \l__MOdiagram_atom_px_shift_dim ,
- \l__MOdiagram_atom_two_p_dim
+ \l__modiagram_atom_xshift_dim + \l__modiagram_atom_px_shift_dim ,
+ \l__modiagram_atom_two_p_dim
)
{
- \bool_if:NTF \l__MOdiagram_atom_left_bool
+ \bool_if:NTF \l__modiagram_atom_left_bool
{
- \__MOdiagram_get_electron_color:n { 2px left }
- \__MOdiagram_get_electron_up:n { 2px left }
- \__MOdiagram_get_electron_down:n { 2px left }
+ \__modiagram_get_electron_color:n {2pxleft}
+ \__modiagram_get_electron_up:n {2pxleft}
+ \__modiagram_get_electron_down:n {2pxleft}
}
{
- \__MOdiagram_get_electron_color:n { 2px right }
- \__MOdiagram_get_electron_up:n { 2px right }
- \__MOdiagram_get_electron_down:n { 2px right }
+ \__modiagram_get_electron_color:n {2pxright}
+ \__modiagram_get_electron_up:n {2pxright}
+ \__modiagram_get_electron_down:n {2pxright}
}
- \__MOdiagram_AO:ff
- { \tl_use:N \l__MOdiagram_AO_two_px_electron_tl }
- { \tl_use:N \l__MOdiagram_electron_current_color_tl }
+ \__modiagram_AO:ff
+ { \tl_use:N \l__modiagram_AO_two_px_electron_tl }
+ { \tl_use:N \l__modiagram_electron_current_color_tl }
} ;
- \bool_if:NTF \l__MOdiagram_atom_left_bool
- { \__MOdiagram_get_orbital_label:n { 2px left } }
- { \__MOdiagram_get_orbital_label:n { 2px right } }
+ \bool_if:NTF \l__modiagram_atom_left_bool
+ { \__modiagram_get_orbital_label:n {2pxleft} }
+ { \__modiagram_get_orbital_label:n {2pxright} }
}
}
% --------------------------------------------------------------------------- %
% draw MOs
-\tl_new:N \l__MOdiagram_molecule_name_tl
+\tl_new:N \l__modiagram_molecule_name_tl
-\NewDocumentCommand \__MOdiagram_molecule: { o m }
+\NewDocumentCommand \__modiagram_molecule: {om}
{
\bool_if:nTF
{
- \l__MOdiagram_left_atom_placed_bool
+ \l__modiagram_left_atom_placed_bool
&&
- \l__MOdiagram_right_atom_placed_bool
+ \l__modiagram_right_atom_placed_bool
}
{
- \__MOdiagram_molecule_disable:
- \keys_set:nn { MOdiagram / molecule } { #2 }
- \IfNoValueF { #1 }
- { \tl_set:Nn \l__MOdiagram_molecule_name_tl { #1 } }
- \__MOdiagram_one_mo_s:
- \__MOdiagram_two_mo_s:
- \__MOdiagram_two_mo_p:
-% \__MOdiagram_three_mo_s:
-% \__MOdiagram_three_mo_p:
-% \__MOdiagram_four_mo_s:
+ \__modiagram_molecule_disable:
+ \keys_set:nn {modiagram/molecule} {#2}
+ \IfNoValueF {#1}
+ { \tl_set:Nn \l__modiagram_molecule_name_tl {#1} }
+ \__modiagram_one_mo_s:
+ \__modiagram_two_mo_s:
+ \__modiagram_two_mo_p:
+% \__modiagram_three_mo_s:
+% \__modiagram_three_mo_p:
+% \__modiagram_four_mo_s:
}
- { \msg_error:nn { MOdiagram } { missing-atom } }
+ { \msg_error:nn {modiagram} {missing-atom} }
}
% these are going to be our molecule arguments:
-\keys_define:nn { MOdiagram / molecule }
+\keys_define:nn {modiagram/molecule}
{
- 1sMO .code:n = { \__MOdiagram_one_mo_s_set:n { #1 } } ,
+ 1sMO .code:n = { \__modiagram_one_mo_s_set:n {#1} } ,
1sMO .default:n = { .5 ; pair , pair } ,
- 2sMO .code:n = { \__MOdiagram_two_mo_s_set:n { #1 } } ,
+ 2sMO .code:n = { \__modiagram_two_mo_s_set:n {#1} } ,
2sMO .default:n = { .5 ; pair , pair } ,
- 2pMO .code:n = { \__MOdiagram_two_mo_p_set:n { #1 } } ,
+ 2pMO .code:n = { \__modiagram_two_mo_p_set:n {#1} } ,
2pMO .default:n = { 1.5 , .5 ; pair , pair , pair , pair , pair , pair } ,
- color .code:n = { \__MOdiagram_electron_color_set:n { #1 } } ,
- label .code:n = { \__MOdiagram_orbital_label_set:n { #1 } } ,
- up-el-pos .code:n = { \__MOdiagram_electron_up_set:n { #1 } } ,
- down-el-pos .code:n = { \__MOdiagram_electron_down_set:n { #1 } }
+ color .code:n = { \__modiagram_electron_color_set:n {#1} } ,
+ label .code:n = { \__modiagram_orbital_label_set:n {#1} } ,
+ up-el-pos .code:n = { \__modiagram_electron_up_set:n {#1} } ,
+ down-el-pos .code:n = { \__modiagram_electron_down_set:n {#1} }
}
% --------------------------------------------------------------------------- %
% 1sigma orbitals
-\dim_new:N \l__MOdiagram_molecule_one_sigma_dim
-\dim_new:N \l__MOdiagram_molecule_one_sigmas_dim
+\dim_new:N \l__modiagram_molecule_one_sigma_dim
+\dim_new:N \l__modiagram_molecule_one_sigmas_dim
-\tl_new:N \l__MOdiagram_MO_one_sigma_s_electron_tl
-\tl_new:N \l__MOdiagram_MO_one_sigmas_s_electron_tl
-\bool_new:N \l__MOdiagram_molecule_one_mo_s_bool
+\tl_new:N \l__modiagram_MO_one_sigma_s_electron_tl
+\tl_new:N \l__modiagram_MO_one_sigmas_s_electron_tl
+\bool_new:N \l__modiagram_molecule_one_mo_s_bool
% read 1sMO argument
-\cs_new_protected:Npn \__MOdiagram_one_mo_s_set:n #1
+\cs_new_protected:Npn \__modiagram_one_mo_s_set:n #1
{
- \bool_set_true:N \l__MOdiagram_molecule_one_mo_s_bool
- \tl_if_in:onTF { #1 } { ; }
- { \__MOdiagram_one_mo_s_set_aux:n #1 \q_stop }
- { \__MOdiagram_one_mo_s_set_energy:n { #1 } }
+ \bool_set_true:N \l__modiagram_molecule_one_mo_s_bool
+ \tl_if_in:onTF {#1} { ; }
+ { \__modiagram_one_mo_s_set_aux:n #1 \q_stop }
+ { \__modiagram_one_mo_s_set_energy:n {#1} }
}
-\cs_new_protected:Npn \__MOdiagram_one_mo_s_set_aux:n #1;#2 \q_stop
+\cs_new_protected:Npn \__modiagram_one_mo_s_set_aux:n #1;#2 \q_stop
{
- \__MOdiagram_one_mo_s_set_energy:n { #1 }
- \__MOdiagram_one_mo_s_set_electrons:n { #2 }
+ \__modiagram_one_mo_s_set_energy:n {#1}
+ \__modiagram_one_mo_s_set_electrons:n {#2}
}
-\cs_new_protected:Npn \__MOdiagram_one_mo_s_set_energy:n #1
+\cs_new_protected:Npn \__modiagram_one_mo_s_set_energy:n #1
{
- \tl_if_in:onTF { #1 } { / }
- { \__MOdiagram_one_mo_s_set_energy_aux:n #1 \q_stop }
+ \tl_if_in:onTF {#1} {/}
+ { \__modiagram_one_mo_s_set_energy_aux:n #1 \q_stop }
{
- \tl_if_blank:nTF { #1 }
+ \tl_if_blank:nTF {#1}
{
- \dim_set:Nn \l__MOdiagram_molecule_one_sigma_dim { .5 cm }
- \dim_set:Nn \l__MOdiagram_molecule_one_sigmas_dim { .5 cm }
+ \dim_set:Nn \l__modiagram_molecule_one_sigma_dim {.5cm}
+ \dim_set:Nn \l__modiagram_molecule_one_sigmas_dim {.5cm}
}
{
- \dim_set:Nn \l__MOdiagram_molecule_one_sigma_dim { #1 cm }
- \dim_set:Nn \l__MOdiagram_molecule_one_sigmas_dim { #1 cm }
+ \dim_set:Nn \l__modiagram_molecule_one_sigma_dim {#1cm}
+ \dim_set:Nn \l__modiagram_molecule_one_sigmas_dim {#1cm}
}
}
}
-\cs_new_protected:Npn \__MOdiagram_one_mo_s_set_energy_aux:n #1/#2 \q_stop
+\cs_new_protected:Npn \__modiagram_one_mo_s_set_energy_aux:n #1/#2 \q_stop
{
- \tl_if_blank:nTF { #1 }
- { \dim_set:Nn \l__MOdiagram_molecule_one_sigma_dim { .5 cm } }
- { \dim_set:Nn \l__MOdiagram_molecule_one_sigma_dim { #1 cm } }
- \tl_if_blank:nTF { #2 }
- { \dim_set:Nn \l__MOdiagram_molecule_one_sigmas_dim { .5 cm } }
- { \dim_set:Nn \l__MOdiagram_molecule_one_sigmas_dim { #2 cm } }
+ \tl_if_blank:nTF {#1}
+ { \dim_set:Nn \l__modiagram_molecule_one_sigma_dim {.5cm} }
+ { \dim_set:Nn \l__modiagram_molecule_one_sigma_dim {#1cm} }
+ \tl_if_blank:nTF {#2}
+ { \dim_set:Nn \l__modiagram_molecule_one_sigmas_dim {.5cm} }
+ { \dim_set:Nn \l__modiagram_molecule_one_sigmas_dim {#2cm} }
}
-\cs_set_nopar:Npn \__MOdiagram_one_mo_s_set_electrons:n #1
+\cs_set_nopar:Npn \__modiagram_one_mo_s_set_electrons:n #1
{
- \tl_if_in:onTF { #1 } { , }
- { \__MOdiagram_one_mo_s_set_electrons_aux:n #1 \q_stop }
- { \tl_set:Nn \l__MOdiagram_MO_one_sigma_s_electron_tl { #1 } }
+ \tl_if_in:onTF {#1} {,}
+ { \__modiagram_one_mo_s_set_electrons_aux:n #1 \q_stop }
+ { \tl_set:Nn \l__modiagram_MO_one_sigma_s_electron_tl {#1} }
}
-\cs_new_protected:Npn \__MOdiagram_one_mo_s_set_electrons_aux:n #1,#2 \q_stop
+\cs_new_protected:Npn \__modiagram_one_mo_s_set_electrons_aux:n #1,#2 \q_stop
{
- \tl_set:Nn \l__MOdiagram_MO_one_sigma_s_electron_tl { #1 }
- \tl_set:Nn \l__MOdiagram_MO_one_sigmas_s_electron_tl { #2 }
+ \tl_set:Nn \l__modiagram_MO_one_sigma_s_electron_tl {#1}
+ \tl_set:Nn \l__modiagram_MO_one_sigmas_s_electron_tl {#2}
}
% display 1sigma/sigma* MOs:
-\cs_new_protected:Npn \__MOdiagram_one_mo_s:
+\cs_new_protected:Npn \__modiagram_one_mo_s:
{
- \bool_if:NT \l__MOdiagram_molecule_one_mo_s_bool
+ \bool_if:NT \l__modiagram_molecule_one_mo_s_bool
{
\bool_if:nF
- { \l__MOdiagram_one_s_left_bool && \l__MOdiagram_one_s_right_bool }
- { \msg_error:nnxx { MOdiagram } { missing-AO } { 1sMO } { 1s } }
- \__MOdiagram_split_energy:nNN { one_s }
- \l__MOdiagram_molecule_one_sigma_dim
- \l__MOdiagram_molecule_one_sigmas_dim
- \__MOdiagram_energy_range:N \l__MOdiagram_energy_gain_dim
- \__MOdiagram_energy_range:N \l__MOdiagram_energy_loss_dim
- \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
+ { \l__modiagram_one_s_left_bool && \l__modiagram_one_s_right_bool }
+ { \msg_error:nnnn {modiagram} {missing-AO} {1sMO} {1s} }
+ \__modiagram_split_energy:nNN {one_s}
+ \l__modiagram_molecule_one_sigma_dim
+ \l__modiagram_molecule_one_sigmas_dim
+ \__modiagram_energy_range:N \l__modiagram_energy_gain_dim
+ \__modiagram_energy_range:N \l__modiagram_energy_loss_dim
+ \__modiagram_node:n { inner~sep=0 , outer~sep=0 }
(1sigma)
at
(
- \l__MOdiagram_molecule_position_dim ,
- \l__MOdiagram_energy_gain_dim
+ \l__modiagram_molecule_position_dim ,
+ \l__modiagram_energy_gain_dim
)
{
- \__MOdiagram_get_electron_color:n { 1sigma }
- \__MOdiagram_get_electron_up:n { 1sigma }
- \__MOdiagram_get_electron_down:n { 1sigma }
- \__MOdiagram_AO:ff
- { \tl_use:N \l__MOdiagram_MO_one_sigma_s_electron_tl }
- { \tl_use:N \l__MOdiagram_electron_current_color_tl }
+ \__modiagram_get_electron_color:n {1sigma}
+ \__modiagram_get_electron_up:n {1sigma}
+ \__modiagram_get_electron_down:n {1sigma}
+ \__modiagram_AO:ff
+ { \tl_use:N \l__modiagram_MO_one_sigma_s_electron_tl }
+ { \tl_use:N \l__modiagram_electron_current_color_tl }
} ;
- \__MOdiagram_get_orbital_label:n { 1sigma }
- \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
+ \__modiagram_get_orbital_label:n { 1sigma }
+ \__modiagram_node:n { inner~sep=0 , outer~sep=0 }
(1sigma*)
at
(
- \l__MOdiagram_molecule_position_dim ,
- \l__MOdiagram_energy_loss_dim
+ \l__modiagram_molecule_position_dim ,
+ \l__modiagram_energy_loss_dim
)
{
- \__MOdiagram_get_electron_color:n { 1sigma* }
- \__MOdiagram_get_electron_up:n { 1sigma* }
- \__MOdiagram_get_electron_down:n { 1sigma* }
- \__MOdiagram_AO:ff
- { \tl_use:N \l__MOdiagram_MO_one_sigmas_s_electron_tl }
- { \tl_use:N \l__MOdiagram_electron_current_color_tl }
+ \__modiagram_get_electron_color:n {1sigma*}
+ \__modiagram_get_electron_up:n {1sigma*}
+ \__modiagram_get_electron_down:n {1sigma*}
+ \__modiagram_AO:ff
+ { \tl_use:N \l__modiagram_MO_one_sigmas_s_electron_tl }
+ { \tl_use:N \l__modiagram_electron_current_color_tl }
} ;
- \__MOdiagram_get_orbital_label:n { 1sigma* }
- \__MOdiagram_draw:f
- { \l__MOdiagram_lines_tl }
+ \__modiagram_get_orbital_label:n {1sigma*}
+ \__modiagram_draw:f
+ { \l__modiagram_lines_tl }
(1s left.east) -- (1sigma.west) (1sigma.east) -- (1s right.west)
(1s left.east) -- (1sigma*.west) (1sigma*.east) -- (1s right.west) ;
}
@@ -892,115 +919,115 @@
% --------------------------------------------------------------------------- %
% 2sigma orbitals
-\dim_new:N \l__MOdiagram_molecule_two_sigma_dim
-\dim_new:N \l__MOdiagram_molecule_two_sigmas_dim
+\dim_new:N \l__modiagram_molecule_two_sigma_dim
+\dim_new:N \l__modiagram_molecule_two_sigmas_dim
-\tl_new:N \l__MOdiagram_MO_two_sigma_s_electron_tl
-\tl_new:N \l__MOdiagram_MO_two_sigmas_s_electron_tl
-\bool_new:N \l__MOdiagram_molecule_two_mo_s_bool
+\tl_new:N \l__modiagram_MO_two_sigma_s_electron_tl
+\tl_new:N \l__modiagram_MO_two_sigmas_s_electron_tl
+\bool_new:N \l__modiagram_molecule_two_mo_s_bool
% read 2sMO argument
-\cs_new_protected:Npn \__MOdiagram_two_mo_s_set:n #1
+\cs_new_protected:Npn \__modiagram_two_mo_s_set:n #1
{
- \bool_set_true:N \l__MOdiagram_molecule_two_mo_s_bool
- \tl_if_in:onTF { #1 } { ; }
- { \__MOdiagram_two_mo_s_set_aux:n #1 \q_stop }
- { \__MOdiagram_two_mo_s_set_energy:n { #1 } }
+ \bool_set_true:N \l__modiagram_molecule_two_mo_s_bool
+ \tl_if_in:onTF {#1} {;}
+ { \__modiagram_two_mo_s_set_aux:n #1 \q_stop }
+ { \__modiagram_two_mo_s_set_energy:n {#1} }
}
-\cs_new_protected:Npn \__MOdiagram_two_mo_s_set_aux:n #1;#2 \q_stop
+\cs_new_protected:Npn \__modiagram_two_mo_s_set_aux:n #1;#2 \q_stop
{
- \__MOdiagram_two_mo_s_set_energy:n { #1 }
- \__MOdiagram_two_mo_s_set_electrons:n { #2 }
+ \__modiagram_two_mo_s_set_energy:n {#1}
+ \__modiagram_two_mo_s_set_electrons:n {#2}
}
-\cs_new_protected:Npn \__MOdiagram_two_mo_s_set_energy:n #1
+\cs_new_protected:Npn \__modiagram_two_mo_s_set_energy:n #1
{
- \tl_if_in:onTF { #1 } { / }
- { \__MOdiagram_two_mo_s_set_energy_aux:n #1 \q_stop }
+ \tl_if_in:onTF {#1} {/}
+ { \__modiagram_two_mo_s_set_energy_aux:n #1 \q_stop }
{
- \tl_if_blank:nTF { #1 }
+ \tl_if_blank:nTF {#1}
{
- \dim_set:Nn \l__MOdiagram_molecule_two_sigma_dim { .5 cm }
- \dim_set:Nn \l__MOdiagram_molecule_two_sigmas_dim { .5 cm }
+ \dim_set:Nn \l__modiagram_molecule_two_sigma_dim {.5cm}
+ \dim_set:Nn \l__modiagram_molecule_two_sigmas_dim {.5cm}
}
{
- \dim_set:Nn \l__MOdiagram_molecule_two_sigma_dim { #1 cm }
- \dim_set:Nn \l__MOdiagram_molecule_two_sigmas_dim { #1 cm }
+ \dim_set:Nn \l__modiagram_molecule_two_sigma_dim {#1cm}
+ \dim_set:Nn \l__modiagram_molecule_two_sigmas_dim {#1cm}
}
}
}
-\cs_new_protected:Npn \__MOdiagram_two_mo_s_set_energy_aux:n #1/#2 \q_stop
+\cs_new_protected:Npn \__modiagram_two_mo_s_set_energy_aux:n #1/#2 \q_stop
{
- \tl_if_blank:nTF { #1 }
- { \dim_set:Nn \l__MOdiagram_molecule_two_sigma_dim { .5 cm } }
- { \dim_set:Nn \l__MOdiagram_molecule_two_sigma_dim { #1 cm } }
- \tl_if_blank:nTF { #2 }
- { \dim_set:Nn \l__MOdiagram_molecule_two_sigmas_dim { .5 cm } }
- { \dim_set:Nn \l__MOdiagram_molecule_two_sigmas_dim { #2 cm } }
+ \tl_if_blank:nTF {#1}
+ { \dim_set:Nn \l__modiagram_molecule_two_sigma_dim {.5cm} }
+ { \dim_set:Nn \l__modiagram_molecule_two_sigma_dim {#1cm} }
+ \tl_if_blank:nTF {#2}
+ { \dim_set:Nn \l__modiagram_molecule_two_sigmas_dim {.5cm} }
+ { \dim_set:Nn \l__modiagram_molecule_two_sigmas_dim {#2cm} }
}
-\cs_set_nopar:Npn \__MOdiagram_two_mo_s_set_electrons:n #1
+\cs_set_nopar:Npn \__modiagram_two_mo_s_set_electrons:n #1
{
- \tl_if_in:onTF { #1 } { , }
- { \__MOdiagram_two_mo_s_set_electrons_aux:n #1 \q_stop }
- { \tl_set:Nn \l__MOdiagram_MO_two_sigma_s_electron_tl { #1 } }
+ \tl_if_in:onTF {#1} {,}
+ { \__modiagram_two_mo_s_set_electrons_aux:n #1 \q_stop }
+ { \tl_set:Nn \l__modiagram_MO_two_sigma_s_electron_tl {#1} }
}
-\cs_new_protected:Npn \__MOdiagram_two_mo_s_set_electrons_aux:n #1,#2 \q_stop
+\cs_new_protected:Npn \__modiagram_two_mo_s_set_electrons_aux:n #1,#2 \q_stop
{
- \tl_set:Nn \l__MOdiagram_MO_two_sigma_s_electron_tl { #1 }
- \tl_set:Nn \l__MOdiagram_MO_two_sigmas_s_electron_tl { #2 }
+ \tl_set:Nn \l__modiagram_MO_two_sigma_s_electron_tl {#1}
+ \tl_set:Nn \l__modiagram_MO_two_sigmas_s_electron_tl {#2}
}
% display 2sigma/sigma* MOs:
-\cs_new_protected:Npn \__MOdiagram_two_mo_s:
+\cs_new_protected:Npn \__modiagram_two_mo_s:
{
- \bool_if:NT \l__MOdiagram_molecule_two_mo_s_bool
+ \bool_if:NT \l__modiagram_molecule_two_mo_s_bool
{
\bool_if:nF
- { \l__MOdiagram_two_s_left_bool && \l__MOdiagram_two_s_right_bool }
- { \msg_error:nnxx { MOdiagram } { missing-AO } { 2sMO } { 2s } }
- \__MOdiagram_split_energy:nNN { two_s }
- \l__MOdiagram_molecule_two_sigma_dim
- \l__MOdiagram_molecule_two_sigmas_dim
- \__MOdiagram_energy_range:N \l__MOdiagram_energy_gain_dim
- \__MOdiagram_energy_range:N \l__MOdiagram_energy_loss_dim
- \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
+ { \l__modiagram_two_s_left_bool && \l__modiagram_two_s_right_bool }
+ { \msg_error:nnnn {modiagram} {missing-AO} {2sMO} {2s} }
+ \__modiagram_split_energy:nNN {two_s}
+ \l__modiagram_molecule_two_sigma_dim
+ \l__modiagram_molecule_two_sigmas_dim
+ \__modiagram_energy_range:N \l__modiagram_energy_gain_dim
+ \__modiagram_energy_range:N \l__modiagram_energy_loss_dim
+ \__modiagram_node:n { inner~sep=0 , outer~sep=0 }
(2sigma)
at
(
- \l__MOdiagram_molecule_position_dim ,
- \l__MOdiagram_energy_gain_dim
+ \l__modiagram_molecule_position_dim ,
+ \l__modiagram_energy_gain_dim
)
{
- \__MOdiagram_get_electron_color:n { 2sigma }
- \__MOdiagram_get_electron_up:n { 2sigma }
- \__MOdiagram_get_electron_down:n { 2sigma }
- \__MOdiagram_AO:ff
- { \tl_use:N \l__MOdiagram_MO_two_sigma_s_electron_tl }
- { \tl_use:N \l__MOdiagram_electron_current_color_tl }
+ \__modiagram_get_electron_color:n {2sigma}
+ \__modiagram_get_electron_up:n {2sigma}
+ \__modiagram_get_electron_down:n {2sigma}
+ \__modiagram_AO:ff
+ { \tl_use:N \l__modiagram_MO_two_sigma_s_electron_tl }
+ { \tl_use:N \l__modiagram_electron_current_color_tl }
} ;
- \__MOdiagram_get_orbital_label:n { 2sigma }
- \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
+ \__modiagram_get_orbital_label:n {2sigma}
+ \__modiagram_node:n { inner~sep=0 , outer~sep=0 }
(2sigma*)
at
(
- \l__MOdiagram_molecule_position_dim ,
- \l__MOdiagram_energy_loss_dim
+ \l__modiagram_molecule_position_dim ,
+ \l__modiagram_energy_loss_dim
)
{
- \__MOdiagram_get_electron_color:n { 2sigma* }
- \__MOdiagram_get_electron_up:n { 2sigma* }
- \__MOdiagram_get_electron_down:n { 2sigma* }
- \__MOdiagram_AO:ff
- { \tl_use:N \l__MOdiagram_MO_two_sigmas_s_electron_tl }
- { \tl_use:N \l__MOdiagram_electron_current_color_tl }
+ \__modiagram_get_electron_color:n {2sigma*}
+ \__modiagram_get_electron_up:n {2sigma*}
+ \__modiagram_get_electron_down:n {2sigma*}
+ \__modiagram_AO:ff
+ { \tl_use:N \l__modiagram_MO_two_sigmas_s_electron_tl }
+ { \tl_use:N \l__modiagram_electron_current_color_tl }
} ;
- \__MOdiagram_get_orbital_label:n { 2sigma* }
- \__MOdiagram_draw:f
- { \l__MOdiagram_lines_tl }
+ \__modiagram_get_orbital_label:n {2sigma*}
+ \__modiagram_draw:f
+ { \l__modiagram_lines_tl }
(2s left.east) -- (2sigma.west) (2sigma.east) -- (2s right.west)
(2s left.east) -- (2sigma*.west) (2sigma*.east) -- (2s right.west) ;
}
@@ -1008,236 +1035,236 @@
% --------------------------------------------------------------------------- %
% 2psigma and 2ppi orbitals
-\dim_new:N \l__MOdiagram_molecule_two_psigma_dim
-\dim_new:N \l__MOdiagram_molecule_two_psigmas_dim
-\dim_new:N \l__MOdiagram_molecule_two_ppi_dim
-\dim_new:N \l__MOdiagram_molecule_two_ppis_dim
+\dim_new:N \l__modiagram_molecule_two_psigma_dim
+\dim_new:N \l__modiagram_molecule_two_psigmas_dim
+\dim_new:N \l__modiagram_molecule_two_ppi_dim
+\dim_new:N \l__modiagram_molecule_two_ppis_dim
-\tl_new:N \l__MOdiagram_MO_two_sigma_p_electron_tl
-\tl_new:N \l__MOdiagram_MO_two_sigmas_p_electron_tl
-\tl_new:N \l__MOdiagram_MO_two_piy_p_electron_tl
-\tl_new:N \l__MOdiagram_MO_two_piys_p_electron_tl
-\tl_new:N \l__MOdiagram_MO_two_piz_p_electron_tl
-\tl_new:N \l__MOdiagram_MO_two_pizs_p_electron_tl
+\tl_new:N \l__modiagram_MO_two_sigma_p_electron_tl
+\tl_new:N \l__modiagram_MO_two_sigmas_p_electron_tl
+\tl_new:N \l__modiagram_MO_two_piy_p_electron_tl
+\tl_new:N \l__modiagram_MO_two_piys_p_electron_tl
+\tl_new:N \l__modiagram_MO_two_piz_p_electron_tl
+\tl_new:N \l__modiagram_MO_two_pizs_p_electron_tl
-\bool_new:N \l__MOdiagram_molecule_two_mo_p_bool
+\bool_new:N \l__modiagram_molecule_two_mo_p_bool
% read 2pMO argument
-\cs_set_nopar:Npn \__MOdiagram_two_mo_p_set:n #1
+\cs_set_nopar:Npn \__modiagram_two_mo_p_set:n #1
{
- \bool_set_true:N \l__MOdiagram_molecule_two_mo_p_bool
- \tl_if_in:onTF { #1 } { ; }
- { \__MOdiagram_two_mo_p_set_aux:n #1 \q_stop }
- { \__MOdiagram_two_mo_p_set_energy:n { #1 } }
+ \bool_set_true:N \l__modiagram_molecule_two_mo_p_bool
+ \tl_if_in:onTF {#1} {;}
+ { \__modiagram_two_mo_p_set_aux:n #1 \q_stop }
+ { \__modiagram_two_mo_p_set_energy:n {#1} }
}
-\cs_set_nopar:Npn \__MOdiagram_two_mo_p_set_aux:n #1;#2 \q_stop
+\cs_set_nopar:Npn \__modiagram_two_mo_p_set_aux:n #1;#2 \q_stop
{
- \__MOdiagram_two_mo_p_set_energy:n { #1 }
- \__MOdiagram_two_mo_p_set_electrons:n { #2 }
+ \__modiagram_two_mo_p_set_energy:n {#1}
+ \__modiagram_two_mo_p_set_electrons:n {#2}
}
-\cs_new_protected:Npn \__MOdiagram_two_mo_p_set_energy:n #1
+\cs_new_protected:Npn \__modiagram_two_mo_p_set_energy:n #1
{
- \tl_if_in:onTF { #1 } { , }
- { \__MOdiagram_two_mo_p_set_energy_aux:n #1 \q_stop }
+ \tl_if_in:onTF {#1} {,}
+ { \__modiagram_two_mo_p_set_energy_aux:n #1 \q_stop }
{
- \tl_if_in:onTF { #1 } { / }
+ \tl_if_in:onTF {#1} {/}
{
- \__MOdiagram_two_mo_p_set_energy_sigma_aux:n #1 \q_stop
- \__MOdiagram_two_mo_p_set_energy_pi:n { .5 }
+ \__modiagram_two_mo_p_set_energy_sigma_aux:n #1 \q_stop
+ \__modiagram_two_mo_p_set_energy_pi:n {.5}
}
{
- \__MOdiagram_two_mo_p_set_energy_sigma:n { #1 }
- \__MOdiagram_two_mo_p_set_energy_pi:n { .5 }
+ \__modiagram_two_mo_p_set_energy_sigma:n {#1}
+ \__modiagram_two_mo_p_set_energy_pi:n {.5}
}
}
}
-\cs_new_protected:Npn \__MOdiagram_two_mo_p_set_energy_aux:n #1,#2 \q_stop
+\cs_new_protected:Npn \__modiagram_two_mo_p_set_energy_aux:n #1,#2 \q_stop
{
- \tl_if_in:onTF { #1 } { / }
- { \__MOdiagram_two_mo_p_set_energy_sigma_aux:n #1 \q_stop }
- { \__MOdiagram_two_mo_p_set_energy_sigma:n { #1 } }
- \tl_if_in:onTF { #2 } { / }
- { \__MOdiagram_two_mo_p_set_energy_pi_aux:n #2 \q_stop }
- { \__MOdiagram_two_mo_p_set_energy_pi:n { #2 } }
+ \tl_if_in:onTF {#1} {/}
+ { \__modiagram_two_mo_p_set_energy_sigma_aux:n #1 \q_stop }
+ { \__modiagram_two_mo_p_set_energy_sigma:n {#1} }
+ \tl_if_in:onTF {#2} {/}
+ { \__modiagram_two_mo_p_set_energy_pi_aux:n #2 \q_stop }
+ { \__modiagram_two_mo_p_set_energy_pi:n {#2} }
}
-\cs_new_protected:Npn \__MOdiagram_two_mo_p_set_energy_sigma:n #1
+\cs_new_protected:Npn \__modiagram_two_mo_p_set_energy_sigma:n #1
{
- \tl_if_blank:nTF { #1 }
+ \tl_if_blank:nTF {#1}
{
- \dim_set:Nn \l__MOdiagram_molecule_two_psigma_dim { 1.5 cm }
- \dim_set:Nn \l__MOdiagram_molecule_two_psigmas_dim { 1.5 cm }
+ \dim_set:Nn \l__modiagram_molecule_two_psigma_dim {1.5cm}
+ \dim_set:Nn \l__modiagram_molecule_two_psigmas_dim {1.5cm}
}
{
- \dim_set:Nn \l__MOdiagram_molecule_two_psigma_dim { #1 cm }
- \dim_set:Nn \l__MOdiagram_molecule_two_psigmas_dim { #1 cm }
+ \dim_set:Nn \l__modiagram_molecule_two_psigma_dim {#1cm}
+ \dim_set:Nn \l__modiagram_molecule_two_psigmas_dim {#1cm}
}
}
-\cs_new_protected:Npn \__MOdiagram_two_mo_p_set_energy_sigma_aux:n #1/#2 \q_stop
+\cs_new_protected:Npn \__modiagram_two_mo_p_set_energy_sigma_aux:n #1/#2 \q_stop
{
- \tl_if_blank:nTF { #1 }
- { \dim_set:Nn \l__MOdiagram_molecule_two_psigma_dim { 1.5 cm } }
- { \dim_set:Nn \l__MOdiagram_molecule_two_psigma_dim { #1 cm } }
- \tl_if_blank:nTF { #2 }
- { \dim_set:Nn \l__MOdiagram_molecule_two_psigmas_dim { 1.5 cm } }
- { \dim_set:Nn \l__MOdiagram_molecule_two_psigmas_dim { #2 cm } }
+ \tl_if_blank:nTF {#1}
+ { \dim_set:Nn \l__modiagram_molecule_two_psigma_dim {1.5cm} }
+ { \dim_set:Nn \l__modiagram_molecule_two_psigma_dim {#1cm} }
+ \tl_if_blank:nTF {#2}
+ { \dim_set:Nn \l__modiagram_molecule_two_psigmas_dim {1.5cm} }
+ { \dim_set:Nn \l__modiagram_molecule_two_psigmas_dim {#2cm} }
}
-\cs_new_protected:Npn \__MOdiagram_two_mo_p_set_energy_pi:n #1
+\cs_new_protected:Npn \__modiagram_two_mo_p_set_energy_pi:n #1
{
- \tl_if_blank:nTF { #1 }
+ \tl_if_blank:nTF {#1}
{
- \dim_set:Nn \l__MOdiagram_molecule_two_ppi_dim { .5 cm }
- \dim_set:Nn \l__MOdiagram_molecule_two_ppis_dim { .5 cm }
+ \dim_set:Nn \l__modiagram_molecule_two_ppi_dim {.5cm}
+ \dim_set:Nn \l__modiagram_molecule_two_ppis_dim {.5cm}
}
{
- \dim_set:Nn \l__MOdiagram_molecule_two_ppi_dim { #1 cm }
- \dim_set:Nn \l__MOdiagram_molecule_two_ppis_dim { #1 cm }
+ \dim_set:Nn \l__modiagram_molecule_two_ppi_dim {#1cm}
+ \dim_set:Nn \l__modiagram_molecule_two_ppis_dim {#1cm}
}
}
-\cs_new_protected:Npn \__MOdiagram_two_mo_p_set_energy_pi_aux:n #1/#2 \q_stop
+\cs_new_protected:Npn \__modiagram_two_mo_p_set_energy_pi_aux:n #1/#2 \q_stop
{
- \tl_if_blank:nTF { #1 }
- { \dim_set:Nn \l__MOdiagram_molecule_two_ppi_dim { .5 cm } }
- { \dim_set:Nn \l__MOdiagram_molecule_two_ppi_dim { #1 cm } }
- \tl_if_blank:nTF { #2 }
- { \dim_set:Nn \l__MOdiagram_molecule_two_ppis_dim { .5 cm } }
- { \dim_set:Nn \l__MOdiagram_molecule_two_ppis_dim { #2 cm } }
+ \tl_if_blank:nTF {#1}
+ { \dim_set:Nn \l__modiagram_molecule_two_ppi_dim {.5cm} }
+ { \dim_set:Nn \l__modiagram_molecule_two_ppi_dim {#1cm} }
+ \tl_if_blank:nTF {#2}
+ { \dim_set:Nn \l__modiagram_molecule_two_ppis_dim {.5cm} }
+ { \dim_set:Nn \l__modiagram_molecule_two_ppis_dim {#2cm} }
}
-\NewDocumentCommand \__MOdiagram_two_mo_p_set_electrons:n
- { > { \SplitArgument { 5 } { , } } m }
- { \__MOdiagram_two_mo_p_set_electrons_aux:n #1 }
+\NewDocumentCommand \__modiagram_two_mo_p_set_electrons:n
+ { > { \SplitArgument {5} {,} } m }
+ { \__modiagram_two_mo_p_set_electrons_aux:n #1 }
-\cs_new_protected:Npn \__MOdiagram_two_mo_p_set_electrons_aux:n #1#2#3#4#5#6
+\cs_new_protected:Npn \__modiagram_two_mo_p_set_electrons_aux:n #1#2#3#4#5#6
{
- \tl_set:Nn \l__MOdiagram_MO_two_sigma_p_electron_tl { #1 }
- \tl_set:Nn \l__MOdiagram_MO_two_sigmas_p_electron_tl { #6 }
- \tl_set:Nn \l__MOdiagram_MO_two_piy_p_electron_tl { #2 }
- \tl_set:Nn \l__MOdiagram_MO_two_piys_p_electron_tl { #4 }
- \tl_set:Nn \l__MOdiagram_MO_two_piz_p_electron_tl { #3 }
- \tl_set:Nn \l__MOdiagram_MO_two_pizs_p_electron_tl { #5 }
+ \tl_set:Nn \l__modiagram_MO_two_sigma_p_electron_tl {#1}
+ \tl_set:Nn \l__modiagram_MO_two_sigmas_p_electron_tl {#6}
+ \tl_set:Nn \l__modiagram_MO_two_piy_p_electron_tl {#2}
+ \tl_set:Nn \l__modiagram_MO_two_piys_p_electron_tl {#4}
+ \tl_set:Nn \l__modiagram_MO_two_piz_p_electron_tl {#3}
+ \tl_set:Nn \l__modiagram_MO_two_pizs_p_electron_tl {#5}
}
% display 2sigma+pi/sigma*+pi* orbitals:
-\cs_new_protected:Npn \__MOdiagram_two_mo_p:
+\cs_new_protected:Npn \__modiagram_two_mo_p:
{
- \bool_if:NT \l__MOdiagram_molecule_two_mo_p_bool
+ \bool_if:NT \l__modiagram_molecule_two_mo_p_bool
{
\bool_if:nF
- { \l__MOdiagram_two_p_left_bool && \l__MOdiagram_two_p_right_bool }
- { \msg_error:nnxx { MOdiagram } { missing-AO } { 2pMO } { 2p } }
- \__MOdiagram_split_energy:nNN { two_p }
- \l__MOdiagram_molecule_two_psigma_dim
- \l__MOdiagram_molecule_two_psigmas_dim
- \__MOdiagram_energy_range:N \l__MOdiagram_energy_gain_dim
- \__MOdiagram_energy_range:N \l__MOdiagram_energy_loss_dim
- \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
+ { \l__modiagram_two_p_left_bool && \l__modiagram_two_p_right_bool }
+ { \msg_error:nnnn {modiagram} {missing-AO} {2pMO} {2p} }
+ \__modiagram_split_energy:nNN {two_p}
+ \l__modiagram_molecule_two_psigma_dim
+ \l__modiagram_molecule_two_psigmas_dim
+ \__modiagram_energy_range:N \l__modiagram_energy_gain_dim
+ \__modiagram_energy_range:N \l__modiagram_energy_loss_dim
+ \__modiagram_node:n { inner~sep=0 , outer~sep=0 }
(2psigma)
at
(
- \l__MOdiagram_molecule_position_dim ,
- \l__MOdiagram_energy_gain_dim
+ \l__modiagram_molecule_position_dim ,
+ \l__modiagram_energy_gain_dim
)
{
- \__MOdiagram_get_electron_color:n { 2psigma }
- \__MOdiagram_get_electron_up:n { 2psigma }
- \__MOdiagram_get_electron_down:n { 2psigma }
- \__MOdiagram_AO:ff
- { \tl_use:N \l__MOdiagram_MO_two_sigma_p_electron_tl }
- { \tl_use:N \l__MOdiagram_electron_current_color_tl }
+ \__modiagram_get_electron_color:n {2psigma}
+ \__modiagram_get_electron_up:n {2psigma}
+ \__modiagram_get_electron_down:n {2psigma}
+ \__modiagram_AO:ff
+ { \tl_use:N \l__modiagram_MO_two_sigma_p_electron_tl }
+ { \tl_use:N \l__modiagram_electron_current_color_tl }
} ;
- \__MOdiagram_get_orbital_label:n { 2psigma }
- \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
+ \__modiagram_get_orbital_label:n {2psigma}
+ \__modiagram_node:n { inner~sep=0 , outer~sep=0 }
(2psigma*)
at
(
- \l__MOdiagram_molecule_position_dim ,
- \l__MOdiagram_energy_loss_dim
+ \l__modiagram_molecule_position_dim ,
+ \l__modiagram_energy_loss_dim
)
{
- \__MOdiagram_get_electron_color:n { 2psigma* }
- \__MOdiagram_get_electron_up:n { 2psigma* }
- \__MOdiagram_get_electron_down:n { 2psigma* }
- \__MOdiagram_AO:ff
- { \tl_use:N \l__MOdiagram_MO_two_sigmas_p_electron_tl }
- { \tl_use:N \l__MOdiagram_electron_current_color_tl }
+ \__modiagram_get_electron_color:n {2psigma*}
+ \__modiagram_get_electron_up:n {2psigma*}
+ \__modiagram_get_electron_down:n {2psigma*}
+ \__modiagram_AO:ff
+ { \tl_use:N \l__modiagram_MO_two_sigmas_p_electron_tl }
+ { \tl_use:N \l__modiagram_electron_current_color_tl }
} ;
- \__MOdiagram_get_orbital_label:n { 2psigma* }
- \__MOdiagram_split_energy:nNN { two_p }
- \l__MOdiagram_molecule_two_ppi_dim
- \l__MOdiagram_molecule_two_ppis_dim
- \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
+ \__modiagram_get_orbital_label:n {2psigma*}
+ \__modiagram_split_energy:nNN {two_p}
+ \l__modiagram_molecule_two_ppi_dim
+ \l__modiagram_molecule_two_ppis_dim
+ \__modiagram_node:n { inner~sep=0 , outer~sep=0 }
(2piy)
at
(
- \l__MOdiagram_molecule_position_dim - \l__MOdiagram_AO_width_dim ,
- \l__MOdiagram_energy_gain_dim
+ \l__modiagram_molecule_position_dim - \l__modiagram_AO_width_dim ,
+ \l__modiagram_energy_gain_dim
)
{
- \__MOdiagram_get_electron_color:n { 2piy }
- \__MOdiagram_get_electron_up:n { 2piy }
- \__MOdiagram_get_electron_down:n { 2piy }
- \__MOdiagram_AO:ff
- { \tl_use:N \l__MOdiagram_MO_two_piy_p_electron_tl }
- { \tl_use:N \l__MOdiagram_electron_current_color_tl }
+ \__modiagram_get_electron_color:n {2piy}
+ \__modiagram_get_electron_up:n {2piy}
+ \__modiagram_get_electron_down:n {2piy}
+ \__modiagram_AO:ff
+ { \tl_use:N \l__modiagram_MO_two_piy_p_electron_tl }
+ { \tl_use:N \l__modiagram_electron_current_color_tl }
} ;
- \__MOdiagram_get_orbital_label:n { 2piy }
- \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
+ \__modiagram_get_orbital_label:n {2piy}
+ \__modiagram_node:n { inner~sep=0 , outer~sep=0 }
(2piy*)
at
(
- \l__MOdiagram_molecule_position_dim - \l__MOdiagram_AO_width_dim ,
- \l__MOdiagram_energy_loss_dim
+ \l__modiagram_molecule_position_dim - \l__modiagram_AO_width_dim ,
+ \l__modiagram_energy_loss_dim
)
{
- \__MOdiagram_get_electron_color:n { 2piy* }
- \__MOdiagram_get_electron_up:n { 2piy* }
- \__MOdiagram_get_electron_down:n { 2piy* }
- \__MOdiagram_AO:ff
- { \tl_use:N \l__MOdiagram_MO_two_piys_p_electron_tl }
- { \tl_use:N \l__MOdiagram_electron_current_color_tl }
+ \__modiagram_get_electron_color:n {2piy*}
+ \__modiagram_get_electron_up:n {2piy*}
+ \__modiagram_get_electron_down:n {2piy*}
+ \__modiagram_AO:ff
+ { \tl_use:N \l__modiagram_MO_two_piys_p_electron_tl }
+ { \tl_use:N \l__modiagram_electron_current_color_tl }
} ;
- \__MOdiagram_get_orbital_label:n { 2piy* }
- \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
+ \__modiagram_get_orbital_label:n {2piy*}
+ \__modiagram_node:n { inner~sep=0 , outer~sep=0 }
(2piz)
at
(
- \l__MOdiagram_molecule_position_dim + \l__MOdiagram_AO_width_dim ,
- \l__MOdiagram_energy_gain_dim
+ \l__modiagram_molecule_position_dim + \l__modiagram_AO_width_dim ,
+ \l__modiagram_energy_gain_dim
)
{
- \__MOdiagram_get_electron_color:n { 2piz }
- \__MOdiagram_get_electron_up:n { 2piz }
- \__MOdiagram_get_electron_down:n { 2piz }
- \__MOdiagram_AO:ff
- { \tl_use:N \l__MOdiagram_MO_two_piz_p_electron_tl }
- { \tl_use:N \l__MOdiagram_electron_current_color_tl }
+ \__modiagram_get_electron_color:n {2piz}
+ \__modiagram_get_electron_up:n {2piz}
+ \__modiagram_get_electron_down:n {2piz}
+ \__modiagram_AO:ff
+ { \tl_use:N \l__modiagram_MO_two_piz_p_electron_tl }
+ { \tl_use:N \l__modiagram_electron_current_color_tl }
} ;
- \__MOdiagram_get_orbital_label:n { 2piz }
- \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
+ \__modiagram_get_orbital_label:n {2piz}
+ \__modiagram_node:n { inner~sep=0 , outer~sep=0 }
(2piz*)
at
(
- \l__MOdiagram_molecule_position_dim + \l__MOdiagram_AO_width_dim ,
- \l__MOdiagram_energy_loss_dim
+ \l__modiagram_molecule_position_dim + \l__modiagram_AO_width_dim ,
+ \l__modiagram_energy_loss_dim
)
{
- \__MOdiagram_get_electron_color:n { 2piz* }
- \__MOdiagram_get_electron_up:n { 2piz* }
- \__MOdiagram_get_electron_down:n { 2piz* }
- \__MOdiagram_AO:ff
- { \tl_use:N \l__MOdiagram_MO_two_pizs_p_electron_tl }
- { \tl_use:N \l__MOdiagram_electron_current_color_tl }
+ \__modiagram_get_electron_color:n {2piz*}
+ \__modiagram_get_electron_up:n {2piz*}
+ \__modiagram_get_electron_down:n {2piz*}
+ \__modiagram_AO:ff
+ { \tl_use:N \l__modiagram_MO_two_pizs_p_electron_tl }
+ { \tl_use:N \l__modiagram_electron_current_color_tl }
} ;
- \__MOdiagram_get_orbital_label:n { 2piz* }
- \__MOdiagram_draw:f
- { \l__MOdiagram_lines_tl }
+ \__modiagram_get_orbital_label:n {2piz*}
+ \__modiagram_draw:f
+ { \l__modiagram_lines_tl }
(2pz left.east) -- (2psigma.west) (2psigma.east) -- (2px right.west)
(2pz left.east) -- (2psigma*.west) (2psigma*.east) -- (2px right.west)
(2pz left.east) -- (2piy.west) (2piz.east) -- (2px right.west)
@@ -1247,77 +1274,94 @@
% --------------------------------------------------------------------------- %
% draw actual AO / MO
-\tl_new:N \l__MOdiagram_electron_color_tl
+\tl_new:N \l__modiagram_electron_color_tl
-\cs_new_protected:Npn \__MOdiagram_AO:nn #1#2
+\cs_new_protected:Npn \__modiagram_AO:nn #1#2
{
\group_begin:
- \tl_set:Nn \l__MOdiagram_electron_color_tl { #2 }
+ \tl_set:Nn \l__modiagram_electron_color_tl {#2}
\tikzpicture
- \bool_if:NT \l__MOdiagram_AO_fancy_bool
+ \bool_if:NT \l__modiagram_AO_fancy_bool
{
- \draw (0,0) -- ++(-.5*\l__MOdiagram_AO_width_dim,0) ;
- \draw (2pt+\l__MOdiagram_AO_width_dim,0)
- -- ++(.5*\l__MOdiagram_AO_width_dim,0) ;
+ \draw (0,0) -- ++(-.5*\l__modiagram_AO_width_dim,0) ;
+ \draw (2pt+\l__modiagram_AO_width_dim,0)
+ -- ++(.5*\l__modiagram_AO_width_dim,0) ;
}
- \bool_if:NT \l__MOdiagram_AO_circle_bool
+ \bool_if:NT \l__modiagram_AO_circle_bool
{
- \draw (-.4142pt,0) ++(-.2071*\l__MOdiagram_AO_width_dim,0)
- -- ++(-.25*\l__MOdiagram_AO_width_dim,0) ;
- \draw (2.4142pt,0) ++(1.2071*\l__MOdiagram_AO_width_dim,0)
- -- ++(.25*\l__MOdiagram_AO_width_dim,0) ;
+ \draw (-.4142pt,0) ++(-.2071*\l__modiagram_AO_width_dim,0)
+ -- ++(-.25*\l__modiagram_AO_width_dim,0) ;
+ \draw (2.4142pt,0) ++(1.2071*\l__modiagram_AO_width_dim,0)
+ -- ++(.25*\l__modiagram_AO_width_dim,0) ;
}
- \__MOdiagram_node:x
+ \__modiagram_node:x
{
inner~sep = 0 ,
- \bool_if:NT \l__MOdiagram_AO_square_bool { draw } ,
- \bool_if:NT \l__MOdiagram_AO_circle_bool { circle , draw } ,
+ \bool_if:NT \l__modiagram_AO_square_bool {draw} ,
+ \bool_if:NT \l__modiagram_AO_circle_bool {circle,draw} ,
minimum~size =
- \bool_if:NTF \l__MOdiagram_AO_square_bool
- { 2pt+\l__MOdiagram_AO_width_dim }
+ \bool_if:NTF \l__modiagram_AO_square_bool
+ { 2pt+\l__modiagram_AO_width_dim }
{
- \bool_if:NTF \l__MOdiagram_AO_circle_bool
- { 1.4142*(2pt+\l__MOdiagram_AO_width_dim) }
- { \l__MOdiagram_AO_width_dim }
+ \bool_if:NTF \l__modiagram_AO_circle_bool
+ { 1.4142*(2pt+\l__modiagram_AO_width_dim) }
+ { \l__modiagram_AO_width_dim }
} ,
- \bool_if:NT \l__MOdiagram_AO_round_bool
+ \bool_if:NT \l__modiagram_AO_round_bool
{ rounded~corners=2pt }
}
- at (.5*\l__MOdiagram_AO_width_dim+1pt,0)
+ at (.5*\l__modiagram_AO_width_dim+1pt,0)
{
\tikz
{
- \bool_if:nTF { \l__MOdiagram_AO_square_bool || \l__MOdiagram_AO_circle_bool }
- { \draw[draw=none] (0,0) -- ++(\l__MOdiagram_AO_width_dim,0) ; }
- { \draw (0,0) -- ++(\l__MOdiagram_AO_width_dim,0) ; }
- \tl_set:Nn \l__MOdiagram_tmpa_tl { #1 }
- \tl_remove_all:Nn \l__MOdiagram_tmpa_tl { ~ }
- \str_case:VnF \l__MOdiagram_tmpa_tl
+ \bool_if:nTF
+ { \l__modiagram_AO_square_bool || \l__modiagram_AO_circle_bool }
+ { \draw[draw=none] (0,0) -- ++(\l__modiagram_AO_width_dim,0) ; }
+ { \draw (0,0) -- ++(\l__modiagram_AO_width_dim,0) ; }
+ \tl_set:Nn \l__modiagram_tmpa_tl {#1}
+ \tl_remove_all:Nn \l__modiagram_tmpa_tl {~}
+ \str_case:VnF \l__modiagram_tmpa_tl
{
- { up }
+ {up}
{
- \__MOdiagram_draw:f
- { -left~to,semithick , \l__MOdiagram_electron_color_tl , inner~sep=0,outer~sep=0 }
- (\l__MOdiagram_AO_up_electron_tl*\l__MOdiagram_AO_width_dim,-.4*\l__MOdiagram_AO_width_dim)
- -- ++(0,.8*\l__MOdiagram_AO_width_dim) ;
+ \__modiagram_draw:f
+ {
+ -left~to,semithick ,
+ \l__modiagram_electron_color_tl ,
+ inner~sep=0,outer~sep=0
+ }
+ (
+ \l__modiagram_AO_up_electron_tl*\l__modiagram_AO_width_dim,
+ -.4*\l__modiagram_AO_width_dim
+ )
+ -- ++(0,.8*\l__modiagram_AO_width_dim) ;
}
- { down }
+ {down}
{
- \__MOdiagram_draw:f
- { -left~to,semithick , \l__MOdiagram_electron_color_tl }
- (\l__MOdiagram_AO_down_electron_tl*\l__MOdiagram_AO_width_dim,.4*\l__MOdiagram_AO_width_dim)
- -- ++(0,-.8*\l__MOdiagram_AO_width_dim) ;
+ \__modiagram_draw:f
+ { -left~to,semithick , \l__modiagram_electron_color_tl }
+ (
+ \l__modiagram_AO_down_electron_tl*\l__modiagram_AO_width_dim,
+ .4*\l__modiagram_AO_width_dim
+ )
+ -- ++(0,-.8*\l__modiagram_AO_width_dim) ;
}
- { pair }
+ {pair}
{
- \__MOdiagram_draw:f
- { -left~to,semithick , \l__MOdiagram_electron_color_tl }
- (\l__MOdiagram_AO_up_electron_tl*\l__MOdiagram_AO_width_dim,-.4*\l__MOdiagram_AO_width_dim)
- -- ++(0,.8*\l__MOdiagram_AO_width_dim) ;
- \__MOdiagram_draw:f
- { -left~to,semithick , \l__MOdiagram_electron_color_tl }
- (\l__MOdiagram_AO_down_electron_tl*\l__MOdiagram_AO_width_dim,.4*\l__MOdiagram_AO_width_dim)
- -- ++(0,-.8*\l__MOdiagram_AO_width_dim) ;
+ \__modiagram_draw:f
+ { -left~to,semithick , \l__modiagram_electron_color_tl }
+ (
+ \l__modiagram_AO_up_electron_tl*\l__modiagram_AO_width_dim,
+ -.4*\l__modiagram_AO_width_dim
+ )
+ -- ++(0,.8*\l__modiagram_AO_width_dim) ;
+ \__modiagram_draw:f
+ { -left~to,semithick , \l__modiagram_electron_color_tl }
+ (
+ \l__modiagram_AO_down_electron_tl*\l__modiagram_AO_width_dim,
+ .4*\l__modiagram_AO_width_dim
+ )
+ -- ++(0,-.8*\l__modiagram_AO_width_dim) ;
}
}
{}
@@ -1326,373 +1370,377 @@
\endtikzpicture
\group_end:
}
-\cs_generate_variant:Nn \__MOdiagram_AO:nn { ff }
+\cs_generate_variant:Nn \__modiagram_AO:nn {ff}
% -------------------------------------------------------------------------- %
% per default disable all AOs / MOs
-\cs_new_protected:Npn \__MOdiagram_atom_disable:
+\cs_new_protected:Npn \__modiagram_atom_disable:
{
- \bool_set_false:N \l__MOdiagram_atom_one_s_bool
- \bool_set_false:N \l__MOdiagram_atom_two_s_bool
- \bool_set_false:N \l__MOdiagram_atom_two_p_bool
-% \bool_set_false:N \l__MOdiagram_atom_three_s_bool
-% \bool_set_false:N \l__MOdiagram_atom_three_p_bool
+ \bool_set_false:N \l__modiagram_atom_one_s_bool
+ \bool_set_false:N \l__modiagram_atom_two_s_bool
+ \bool_set_false:N \l__modiagram_atom_two_p_bool
+% \bool_set_false:N \l__modiagram_atom_three_s_bool
+% \bool_set_false:N \l__modiagram_atom_three_p_bool
}
-\cs_new_protected:Npn \__MOdiagram_molecule_disable:
- { \bool_set_false:N \l__MOdiagram_molecule_one_mo_s_bool }
+\cs_new_protected:Npn \__modiagram_molecule_disable:
+ { \bool_set_false:N \l__modiagram_molecule_one_mo_s_bool }
% --------------------------------------------------------------------------- %
% arbitrary placement of AOs / MOs
-\dim_new:N \l__MOdiagram_AO_dim % y
-\dim_new:N \l__MOdiagram_AO_position_dim % x
+\dim_new:N \l__modiagram_AO_dim % y
+\dim_new:N \l__modiagram_AO_position_dim % x
-\dim_new:N \l__MOdiagram_AO_px_shift_dim
-\dim_new:N \l__MOdiagram_AO_py_shift_dim
-\dim_new:N \l__MOdiagram_AO_pz_shift_dim
+\dim_new:N \l__modiagram_AO_px_shift_dim
+\dim_new:N \l__modiagram_AO_py_shift_dim
+\dim_new:N \l__modiagram_AO_pz_shift_dim
-\tl_new:N \l__MOdiagram_AO_px_electron_tl
-\tl_new:N \l__MOdiagram_AO_py_electron_tl
-\tl_new:N \l__MOdiagram_AO_pz_electron_tl
+\tl_new:N \l__modiagram_AO_px_electron_tl
+\tl_new:N \l__modiagram_AO_py_electron_tl
+\tl_new:N \l__modiagram_AO_pz_electron_tl
-\tl_new:N \l__MOdiagram_AO_x_electron_color_tl
-\tl_new:N \l__MOdiagram_AO_y_electron_color_tl
-\tl_new:N \l__MOdiagram_AO_z_electron_color_tl
+\tl_new:N \l__modiagram_AO_x_electron_color_tl
+\tl_new:N \l__modiagram_AO_y_electron_color_tl
+\tl_new:N \l__modiagram_AO_z_electron_color_tl
-\bool_new:N \l__MOdiagram_AO_label_bool
-\bool_new:N \l__MOdiagram_AO_x_label_bool
-\bool_new:N \l__MOdiagram_AO_y_label_bool
-\bool_new:N \l__MOdiagram_AO_z_label_bool
+\bool_new:N \l__modiagram_AO_label_bool
+\bool_new:N \l__modiagram_AO_x_label_bool
+\bool_new:N \l__modiagram_AO_y_label_bool
+\bool_new:N \l__modiagram_AO_z_label_bool
-\tl_new:N \l__MOdiagram_AO_x_label_tl
-\tl_new:N \l__MOdiagram_AO_y_label_tl
-\tl_new:N \l__MOdiagram_AO_z_label_tl
+\tl_new:N \l__modiagram_AO_x_label_tl
+\tl_new:N \l__modiagram_AO_y_label_tl
+\tl_new:N \l__modiagram_AO_z_label_tl
-\bool_new:N \l__MOdiagram_AO_up_electron_bool
-\bool_new:N \l__MOdiagram_AO_x_up_electron_bool
-\bool_new:N \l__MOdiagram_AO_y_up_electron_bool
-\bool_new:N \l__MOdiagram_AO_z_up_electron_bool
-\tl_new:N \l__MOdiagram_AO_x_up_electron_tl
-\tl_new:N \l__MOdiagram_AO_y_up_electron_tl
-\tl_new:N \l__MOdiagram_AO_z_up_electron_tl
+\bool_new:N \l__modiagram_AO_up_electron_bool
+\bool_new:N \l__modiagram_AO_x_up_electron_bool
+\bool_new:N \l__modiagram_AO_y_up_electron_bool
+\bool_new:N \l__modiagram_AO_z_up_electron_bool
+\tl_new:N \l__modiagram_AO_x_up_electron_tl
+\tl_new:N \l__modiagram_AO_y_up_electron_tl
+\tl_new:N \l__modiagram_AO_z_up_electron_tl
-\bool_new:N \l__MOdiagram_AO_down_electron_bool
-\bool_new:N \l__MOdiagram_AO_x_down_electron_bool
-\bool_new:N \l__MOdiagram_AO_y_down_electron_bool
-\bool_new:N \l__MOdiagram_AO_z_down_electron_bool
-\tl_new:N \l__MOdiagram_AO_x_down_electron_tl
-\tl_new:N \l__MOdiagram_AO_y_down_electron_tl
-\tl_new:N \l__MOdiagram_AO_z_down_electron_tl
+\bool_new:N \l__modiagram_AO_down_electron_bool
+\bool_new:N \l__modiagram_AO_x_down_electron_bool
+\bool_new:N \l__modiagram_AO_y_down_electron_bool
+\bool_new:N \l__modiagram_AO_z_down_electron_bool
+\tl_new:N \l__modiagram_AO_x_down_electron_tl
+\tl_new:N \l__modiagram_AO_y_down_electron_tl
+\tl_new:N \l__modiagram_AO_z_down_electron_tl
-\tl_new:N \l__MOdiagram_AO_name_tl
+\tl_new:N \l__modiagram_AO_name_tl
-\bool_new:N \l__MOdiagram_AO_p_bool
-\bool_new:N \l__MOdiagram_AO_left_bool
+\bool_new:N \l__modiagram_AO_p_bool
+\bool_new:N \l__modiagram_AO_left_bool
-\int_new:N \g__MOdiagram_AO_name_int
+\int_new:N \g__modiagram_AO_name_int
% read argument in s case:
-\cs_new_protected:Npn \__MOdiagram_AO_s_set:n #1
+\cs_new_protected:Npn \__modiagram_AO_s_set:n #1
{
- \tl_if_in:onTF { #1 } { ; }
- { \__MOdiagram_AO_s_set_aux:n #1 \q_stop }
+ \tl_if_in:onTF {#1} {;}
+ { \__modiagram_AO_s_set_aux:n #1 \q_stop }
{
- \dim_set:Nn \l__MOdiagram_AO_dim { #1 cm }
- \tl_set:Nn \l__MOdiagram_AO_px_electron_tl { pair }
+ \dim_set:Nn \l__modiagram_AO_dim {#1cm}
+ \tl_set:Nn \l__modiagram_AO_px_electron_tl {pair}
}
}
-\cs_new_protected:Npn \__MOdiagram_AO_s_set_aux:n #1;#2 \q_stop
+\cs_new_protected:Npn \__modiagram_AO_s_set_aux:n #1;#2 \q_stop
{
- \dim_set:Nn \l__MOdiagram_AO_dim { #1 cm }
- \tl_set:Nn \l__MOdiagram_AO_px_electron_tl { #2 }
+ \dim_set:Nn \l__modiagram_AO_dim {#1cm}
+ \tl_set:Nn \l__modiagram_AO_px_electron_tl {#2}
}
% read argument in p case:
-\cs_new_protected:Npn \__MOdiagram_AO_p_set:n #1
+\cs_new_protected:Npn \__modiagram_AO_p_set:n #1
{
- \tl_if_in:onTF { #1 } { ; }
- { \__MOdiagram_AO_p_set_aux:n #1 \q_stop }
+ \tl_if_in:onTF {#1} {;}
+ { \__modiagram_AO_p_set_aux:n #1 \q_stop }
{
- \dim_set:Nn \l__MOdiagram_AO_dim { #1 cm }
- \tl_set:Nn \l__MOdiagram_AO_px_electron_tl { pair }
- \tl_set:Nn \l__MOdiagram_AO_py_electron_tl { pair }
- \tl_set:Nn \l__MOdiagram_AO_pz_electron_tl { pair }
+ \dim_set:Nn \l__modiagram_AO_dim {#1cm}
+ \tl_set:Nn \l__modiagram_AO_px_electron_tl {pair}
+ \tl_set:Nn \l__modiagram_AO_py_electron_tl {pair}
+ \tl_set:Nn \l__modiagram_AO_pz_electron_tl {pair}
}
}
-\cs_new_protected:Npn \__MOdiagram_AO_p_set_aux:n #1;#2 \q_stop
+\cs_new_protected:Npn \__modiagram_AO_p_set_aux:n #1;#2 \q_stop
{
- \dim_set:Nn \l__MOdiagram_AO_dim { #1 cm }
- \__MOdiagram_AO_p_set_electrons:n { #2 }
+ \dim_set:Nn \l__modiagram_AO_dim {#1cm}
+ \__modiagram_AO_p_set_electrons:n {#2}
}
-\NewDocumentCommand \__MOdiagram_AO_p_set_electrons:n
- { > { \SplitArgument { 2 } { , } } m }
- { \__MOdiagram_AO_p_set_electrons_aux:n #1 }
+\NewDocumentCommand \__modiagram_AO_p_set_electrons:n
+ { > { \SplitArgument {2} {,} } m }
+ { \__modiagram_AO_p_set_electrons_aux:n #1 }
-\cs_new_protected:Npn \__MOdiagram_AO_p_set_electrons_aux:n #1#2#3
+\cs_new_protected:Npn \__modiagram_AO_p_set_electrons_aux:n #1#2#3
{
- \tl_set:Nn \l__MOdiagram_AO_px_electron_tl { #1 }
- \tl_set:Nn \l__MOdiagram_AO_py_electron_tl { #2 }
- \tl_set:Nn \l__MOdiagram_AO_pz_electron_tl { #3 }
+ \tl_set:Nn \l__modiagram_AO_px_electron_tl {#1}
+ \tl_set:Nn \l__modiagram_AO_py_electron_tl {#2}
+ \tl_set:Nn \l__modiagram_AO_pz_electron_tl {#3}
}
-\cs_new_protected:Npn \__MOdiagram_AO_get_orbital_x_label:n #1
+\cs_new_protected:Npn \__modiagram_AO_get_orbital_x_label:n #1
{
- \bool_if:nT { \l__MOdiagram_AO_x_label_bool || \l__MOdiagram_AO_label_bool }
+ \bool_if:nT
+ { \l__modiagram_AO_x_label_bool || \l__modiagram_AO_label_bool }
{
- \__MOdiagram_node:x
- { below , \tl_use:N \l__MOdiagram_orbital_label_style_tl }
+ \__modiagram_node:x
+ { below , \tl_use:N \l__modiagram_orbital_label_style_tl }
at ( #1 . south )
{
- \tl_use:N \l__MOdiagram_orbital_label_fontsize_tl
- \tl_use:N \l__MOdiagram_AO_x_label_tl
+ \tl_use:N \l__modiagram_orbital_label_fontsize_tl
+ \tl_use:N \l__modiagram_AO_x_label_tl
} ;
}
}
-\cs_generate_variant:Nn \__MOdiagram_AO_get_orbital_x_label:n { o }
+\cs_generate_variant:Nn \__modiagram_AO_get_orbital_x_label:n {o}
-\cs_new_protected:Npn \__MOdiagram_AO_get_orbital_y_label:n #1
+\cs_new_protected:Npn \__modiagram_AO_get_orbital_y_label:n #1
{
- \bool_if:nT { \l__MOdiagram_AO_y_label_bool || \l__MOdiagram_AO_label_bool }
+ \bool_if:nT
+ { \l__modiagram_AO_y_label_bool || \l__modiagram_AO_label_bool }
{
- \__MOdiagram_node:x
- { below , \tl_use:N \l__MOdiagram_orbital_label_style_tl }
+ \__modiagram_node:x
+ { below , \tl_use:N \l__modiagram_orbital_label_style_tl }
at ( #1 . south )
{
- \tl_use:N \l__MOdiagram_orbital_label_fontsize_tl
- \tl_use:N \l__MOdiagram_AO_y_label_tl
+ \tl_use:N \l__modiagram_orbital_label_fontsize_tl
+ \tl_use:N \l__modiagram_AO_y_label_tl
} ;
}
}
-\cs_generate_variant:Nn \__MOdiagram_AO_get_orbital_y_label:n { o }
+\cs_generate_variant:Nn \__modiagram_AO_get_orbital_y_label:n {o}
-\cs_new_protected:Npn \__MOdiagram_AO_get_orbital_z_label:n #1
+\cs_new_protected:Npn \__modiagram_AO_get_orbital_z_label:n #1
{
- \bool_if:nT { \l__MOdiagram_AO_z_label_bool || \l__MOdiagram_AO_label_bool }
+ \bool_if:nT
+ { \l__modiagram_AO_z_label_bool || \l__modiagram_AO_label_bool }
{
- \__MOdiagram_node:x
- { below , \tl_use:N \l__MOdiagram_orbital_label_style_tl }
+ \__modiagram_node:x
+ { below , \tl_use:N \l__modiagram_orbital_label_style_tl }
at ( #1 . south )
{
- \tl_use:N \l__MOdiagram_orbital_label_fontsize_tl
- \tl_use:N \l__MOdiagram_AO_z_label_tl
+ \tl_use:N \l__modiagram_orbital_label_fontsize_tl
+ \tl_use:N \l__modiagram_AO_z_label_tl
} ;
}
}
-\cs_generate_variant:Nn \__MOdiagram_AO_get_orbital_z_label:n { o }
+\cs_generate_variant:Nn \__modiagram_AO_get_orbital_z_label:n {o}
% these are going to be our arguments
-\keys_define:nn { MOdiagram / AO }
+\keys_define:nn {modiagram/AO}
{
type .choice: ,
- type / s .code:n = { \bool_set_false:N \l__MOdiagram_AO_p_bool } ,
- type / p .code:n = { \bool_set_true:N \l__MOdiagram_AO_p_bool }
+ type / s .code:n = { \bool_set_false:N \l__modiagram_AO_p_bool } ,
+ type / p .code:n = { \bool_set_true:N \l__modiagram_AO_p_bool }
}
-\keys_define:nn { MOdiagram / AO / properties }
+\keys_define:nn {modiagram/AO/properties}
{
color .code:n =
{
- \tl_set:Nn \l__MOdiagram_AO_x_electron_color_tl { #1 }
- \tl_set:Nn \l__MOdiagram_AO_y_electron_color_tl { #1 }
- \tl_set:Nn \l__MOdiagram_AO_z_electron_color_tl { #1 }
+ \tl_set:Nn \l__modiagram_AO_x_electron_color_tl {#1}
+ \tl_set:Nn \l__modiagram_AO_y_electron_color_tl {#1}
+ \tl_set:Nn \l__modiagram_AO_z_electron_color_tl {#1}
} ,
- color[x] .tl_set:N = \l__MOdiagram_AO_x_electron_color_tl ,
- color[y] .tl_set:N = \l__MOdiagram_AO_y_electron_color_tl ,
- color[z] .tl_set:N = \l__MOdiagram_AO_z_electron_color_tl ,
+ color[x] .tl_set:N = \l__modiagram_AO_x_electron_color_tl ,
+ color[y] .tl_set:N = \l__modiagram_AO_y_electron_color_tl ,
+ color[z] .tl_set:N = \l__modiagram_AO_z_electron_color_tl ,
label .code:n =
{
- \bool_set_true:N \l__MOdiagram_AO_label_bool
- \tl_set:Nn \l__MOdiagram_AO_x_label_tl { #1 }
- \tl_set:Nn \l__MOdiagram_AO_y_label_tl { #1 }
- \tl_set:Nn \l__MOdiagram_AO_z_label_tl { #1 }
+ \bool_set_true:N \l__modiagram_AO_label_bool
+ \tl_set:Nn \l__modiagram_AO_x_label_tl {#1}
+ \tl_set:Nn \l__modiagram_AO_y_label_tl {#1}
+ \tl_set:Nn \l__modiagram_AO_z_label_tl {#1}
} ,
label[x] .code:n =
{
- \bool_set_true:N \l__MOdiagram_AO_x_label_bool
- \tl_set:Nn \l__MOdiagram_AO_x_label_tl { #1 }
+ \bool_set_true:N \l__modiagram_AO_x_label_bool
+ \tl_set:Nn \l__modiagram_AO_x_label_tl {#1}
} ,
label[y] .code:n =
{
- \bool_set_true:N \l__MOdiagram_AO_y_label_bool
- \tl_set:Nn \l__MOdiagram_AO_y_label_tl { #1 }
+ \bool_set_true:N \l__modiagram_AO_y_label_bool
+ \tl_set:Nn \l__modiagram_AO_y_label_tl {#1}
} ,
label[z] .code:n =
{
- \bool_set_true:N \l__MOdiagram_AO_z_label_bool
- \tl_set:Nn \l__MOdiagram_AO_z_label_tl { #1 }
+ \bool_set_true:N \l__modiagram_AO_z_label_bool
+ \tl_set:Nn \l__modiagram_AO_z_label_tl {#1}
} ,
up-el-pos .code:n =
{
- \bool_set_true:N \l__MOdiagram_AO_up_electron_bool
- \tl_set:Nn \l__MOdiagram_AO_x_up_electron_tl { #1 }
- \tl_set:Nn \l__MOdiagram_AO_y_up_electron_tl { #1 }
- \tl_set:Nn \l__MOdiagram_AO_z_up_electron_tl { #1 }
+ \bool_set_true:N \l__modiagram_AO_up_electron_bool
+ \tl_set:Nn \l__modiagram_AO_x_up_electron_tl {#1}
+ \tl_set:Nn \l__modiagram_AO_y_up_electron_tl {#1}
+ \tl_set:Nn \l__modiagram_AO_z_up_electron_tl {#1}
} ,
up-el-pos[x] .code:n =
{
- \bool_set_true:N \l__MOdiagram_AO_x_up_electron_bool
- \tl_set:Nn \l__MOdiagram_AO_x_up_electron_tl { #1 }
+ \bool_set_true:N \l__modiagram_AO_x_up_electron_bool
+ \tl_set:Nn \l__modiagram_AO_x_up_electron_tl {#1}
} ,
up-el-pos[y] .code:n =
{
- \bool_set_true:N \l__MOdiagram_AO_y_up_electron_bool
- \tl_set:Nn \l__MOdiagram_AO_y_up_electron_tl { #1 }
+ \bool_set_true:N \l__modiagram_AO_y_up_electron_bool
+ \tl_set:Nn \l__modiagram_AO_y_up_electron_tl {#1}
} ,
up-el-pos[z] .code:n =
{
- \bool_set_true:N \l__MOdiagram_AO_z_up_electron_bool
- \tl_set:Nn \l__MOdiagram_AO_y_up_electron_tl { #1 }
+ \bool_set_true:N \l__modiagram_AO_z_up_electron_bool
+ \tl_set:Nn \l__modiagram_AO_y_up_electron_tl {#1}
} ,
down-el-pos .code:n =
{
- \bool_set_true:N \l__MOdiagram_AO_down_electron_bool
- \tl_set:Nn \l__MOdiagram_AO_x_down_electron_tl { #1 }
- \tl_set:Nn \l__MOdiagram_AO_y_down_electron_tl { #1 }
- \tl_set:Nn \l__MOdiagram_AO_z_down_electron_tl { #1 }
+ \bool_set_true:N \l__modiagram_AO_down_electron_bool
+ \tl_set:Nn \l__modiagram_AO_x_down_electron_tl {#1}
+ \tl_set:Nn \l__modiagram_AO_y_down_electron_tl {#1}
+ \tl_set:Nn \l__modiagram_AO_z_down_electron_tl {#1}
} ,
down-el-pos[x] .code:n =
{
- \bool_set_true:N \l__MOdiagram_AO_x_down_electron_bool
- \tl_set:Nn \l__MOdiagram_AO_x_down_electron_tl { #1 }
+ \bool_set_true:N \l__modiagram_AO_x_down_electron_bool
+ \tl_set:Nn \l__modiagram_AO_x_down_electron_tl {#1}
} ,
down-el-pos[y] .code:n =
{
- \bool_set_true:N \l__MOdiagram_AO_y_down_electron_bool
- \tl_set:Nn \l__MOdiagram_AO_y_down_electron_tl { #1 }
+ \bool_set_true:N \l__modiagram_AO_y_down_electron_bool
+ \tl_set:Nn \l__modiagram_AO_y_down_electron_tl {#1}
} ,
down-el-pos[z] .code:n =
{
- \bool_set_true:N \l__MOdiagram_AO_z_down_electron_bool
- \tl_set:Nn \l__MOdiagram_AO_z_down_electron_tl { #1 }
+ \bool_set_true:N \l__modiagram_AO_z_down_electron_bool
+ \tl_set:Nn \l__modiagram_AO_z_down_electron_tl {#1}
}
}
% AO[<name>](<x-coord>){<type>}[<keyval>]{<AO-spec>}
-\NewDocumentCommand \__MOdiagram_arbitrary_AO: { o D(){0cm} m o m }
+\NewDocumentCommand \__modiagram_arbitrary_AO: {oD(){0cm}mom}
{
\group_begin:
- \IfNoValueTF { #1 }
+ \IfNoValueTF {#1}
{
- \int_gincr:N \g__MOdiagram_AO_name_int
- \tl_set:Nn \l__MOdiagram_AO_name_tl
- { AO \int_use:N \g__MOdiagram_AO_name_int }
+ \int_gincr:N \g__modiagram_AO_name_int
+ \tl_set:Nn \l__modiagram_AO_name_tl
+ { AO \int_use:N \g__modiagram_AO_name_int }
}
- { \tl_set:Nn \l__MOdiagram_AO_name_tl { #1 } }
- \IfNoValueF { #4 }
- { \keys_set:nn { MOdiagram / AO / properties } { #4 } }
- \keys_set:nn { MOdiagram / AO } { type = #3 }
- \bool_if:NTF \l__MOdiagram_AO_p_bool
- { \__MOdiagram_AO_p_set:n { #5 } }
- { \__MOdiagram_AO_s_set:n { #5 } }
- \dim_set:Nn \l__MOdiagram_AO_position_dim { #2 }
- \__MOdiagram_p_orbitals_shift:nnn { 0 } { 2 } { 4 }
- \__MOdiagram_energy_range:N \l__MOdiagram_AO_dim
- \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
+ { \tl_set:Nn \l__modiagram_AO_name_tl {#1} }
+ \IfNoValueF {#4}
+ { \keys_set:nn {modiagram/AO/properties} {#4} }
+ \keys_set:nn {modiagram/AO} { type = #3 }
+ \bool_if:NTF \l__modiagram_AO_p_bool
+ { \__modiagram_AO_p_set:n {#5} }
+ { \__modiagram_AO_s_set:n {#5} }
+ \dim_set:Nn \l__modiagram_AO_position_dim {#2}
+ \__modiagram_p_orbitals_shift:nnn {0} {2} {4}
+ \__modiagram_energy_range:N \l__modiagram_AO_dim
+ \__modiagram_node:n { inner~sep=0 , outer~sep=0 }
(
- \tl_use:N \l__MOdiagram_AO_name_tl
- \bool_if:NT \l__MOdiagram_AO_p_bool { x }
+ \tl_use:N \l__modiagram_AO_name_tl
+ \bool_if:NT \l__modiagram_AO_p_bool {x}
)
at
(
- \l__MOdiagram_AO_position_dim + \l__MOdiagram_atom_px_shift_dim ,
- \l__MOdiagram_AO_dim
+ \l__modiagram_AO_position_dim + \l__modiagram_atom_px_shift_dim ,
+ \l__modiagram_AO_dim
)
{
\bool_if:nT
{
- \l__MOdiagram_AO_up_electron_bool ||
- \l__MOdiagram_AO_x_up_electron_bool
+ \l__modiagram_AO_up_electron_bool ||
+ \l__modiagram_AO_x_up_electron_bool
}
{
- \__MOdiagram_AO_place_electron:nx { 0 }
- { \tl_use:N \l__MOdiagram_AO_x_up_electron_tl }
+ \__modiagram_AO_place_electron:nx {0}
+ { \tl_use:N \l__modiagram_AO_x_up_electron_tl }
}
\bool_if:nT
{
- \l__MOdiagram_AO_down_electron_bool ||
- \l__MOdiagram_AO_x_down_electron_bool
+ \l__modiagram_AO_down_electron_bool ||
+ \l__modiagram_AO_x_down_electron_bool
}
{
- \__MOdiagram_AO_place_electron:nx { 1 }
- { \tl_use:N \l__MOdiagram_AO_x_down_electron_tl }
+ \__modiagram_AO_place_electron:nx {1}
+ { \tl_use:N \l__modiagram_AO_x_down_electron_tl }
}
- \__MOdiagram_AO:ff
- { \tl_use:N \l__MOdiagram_AO_px_electron_tl }
- { \tl_use:N \l__MOdiagram_AO_x_electron_color_tl }
+ \__modiagram_AO:ff
+ { \tl_use:N \l__modiagram_AO_px_electron_tl }
+ { \tl_use:N \l__modiagram_AO_x_electron_color_tl }
} ;
- \__MOdiagram_AO_get_orbital_x_label:o
+ \__modiagram_AO_get_orbital_x_label:o
{
- \tl_use:N \l__MOdiagram_AO_name_tl
- \bool_if:NT \l__MOdiagram_AO_p_bool { x }
+ \tl_use:N \l__modiagram_AO_name_tl
+ \bool_if:NT \l__modiagram_AO_p_bool { x }
}
- \bool_if:NT \l__MOdiagram_AO_p_bool
+ \bool_if:NT \l__modiagram_AO_p_bool
{
- \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
- ( \tl_use:N \l__MOdiagram_AO_name_tl y )
+ \__modiagram_node:n { inner~sep=0 , outer~sep=0 }
+ ( \tl_use:N \l__modiagram_AO_name_tl y )
at
(
- \l__MOdiagram_AO_position_dim + \l__MOdiagram_atom_py_shift_dim ,
- \l__MOdiagram_AO_dim
+ \l__modiagram_AO_position_dim + \l__modiagram_atom_py_shift_dim ,
+ \l__modiagram_AO_dim
)
{
\bool_if:nT
{
- \l__MOdiagram_AO_up_electron_bool ||
- \l__MOdiagram_AO_y_up_electron_bool
+ \l__modiagram_AO_up_electron_bool ||
+ \l__modiagram_AO_y_up_electron_bool
}
{
- \__MOdiagram_AO_place_electron:nx { 0 }
- { \tl_use:N \l__MOdiagram_AO_y_up_electron_tl }
+ \__modiagram_AO_place_electron:nx {0}
+ { \tl_use:N \l__modiagram_AO_y_up_electron_tl }
}
\bool_if:nT
{
- \l__MOdiagram_AO_down_electron_bool ||
- \l__MOdiagram_AO_y_down_electron_bool
+ \l__modiagram_AO_down_electron_bool ||
+ \l__modiagram_AO_y_down_electron_bool
}
{
- \__MOdiagram_AO_place_electron:nx { 1 }
- { \tl_use:N \l__MOdiagram_AO_y_down_electron_tl }
+ \__modiagram_AO_place_electron:nx {1}
+ { \tl_use:N \l__modiagram_AO_y_down_electron_tl }
}
- \__MOdiagram_AO:ff
- { \tl_use:N \l__MOdiagram_AO_py_electron_tl }
- { \tl_use:N \l__MOdiagram_AO_y_electron_color_tl }
+ \__modiagram_AO:ff
+ { \tl_use:N \l__modiagram_AO_py_electron_tl }
+ { \tl_use:N \l__modiagram_AO_y_electron_color_tl }
} ;
% `o' expansion doesn't seem to make sense here:
- \__MOdiagram_AO_get_orbital_y_label:o { \tl_use:N \l__MOdiagram_AO_name_tl y }
- \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
- ( \tl_use:N \l__MOdiagram_AO_name_tl z )
+ \__modiagram_AO_get_orbital_y_label:o
+ { \tl_use:N \l__modiagram_AO_name_tl y }
+ \__modiagram_node:n { inner~sep=0 , outer~sep=0 }
+ ( \tl_use:N \l__modiagram_AO_name_tl z )
at
(
- \l__MOdiagram_AO_position_dim + \l__MOdiagram_atom_pz_shift_dim ,
- \l__MOdiagram_AO_dim
+ \l__modiagram_AO_position_dim + \l__modiagram_atom_pz_shift_dim ,
+ \l__modiagram_AO_dim
)
{
\bool_if:nT
{
- \l__MOdiagram_AO_up_electron_bool ||
- \l__MOdiagram_AO_z_up_electron_bool
+ \l__modiagram_AO_up_electron_bool ||
+ \l__modiagram_AO_z_up_electron_bool
}
{
- \__MOdiagram_AO_place_electron:nx { 0 }
- { \tl_use:N \l__MOdiagram_AO_z_up_electron_tl }
+ \__modiagram_AO_place_electron:nx {0}
+ { \tl_use:N \l__modiagram_AO_z_up_electron_tl }
}
\bool_if:nT
{
- \l__MOdiagram_AO_down_electron_bool ||
- \l__MOdiagram_AO_z_down_electron_bool
+ \l__modiagram_AO_down_electron_bool ||
+ \l__modiagram_AO_z_down_electron_bool
}
{
- \__MOdiagram_AO_place_electron:nx { 1 }
- { \tl_use:N \l__MOdiagram_AO_z_down_electron_tl }
+ \__modiagram_AO_place_electron:nx {1}
+ { \tl_use:N \l__modiagram_AO_z_down_electron_tl }
}
- \__MOdiagram_AO:ff
- { \tl_use:N \l__MOdiagram_AO_pz_electron_tl }
- { \tl_use:N \l__MOdiagram_AO_z_electron_color_tl }
+ \__modiagram_AO:ff
+ { \tl_use:N \l__modiagram_AO_pz_electron_tl }
+ { \tl_use:N \l__modiagram_AO_z_electron_color_tl }
} ;
- \__MOdiagram_AO_get_orbital_z_label:o
- { \tl_use:N \l__MOdiagram_AO_name_tl z }
+ \__modiagram_AO_get_orbital_z_label:o
+ { \tl_use:N \l__modiagram_AO_name_tl z }
}
\group_end:
}
@@ -1699,133 +1747,133 @@
% --------------------------------------------------------------------------- %
% connect arbitrary AOs / MOs
-\NewDocumentCommand \connect { m }
+\NewDocumentCommand \connect {m}
{
- \clist_map_variable:nNn { #1 } \l__MOdiagram_tmpa_tl
+ \clist_map_variable:nNn {#1} \l__modiagram_tmpa_tl
{
- \tl_remove_all:Nn \l__MOdiagram_tmpa_tl { ~ }
- \tl_if_blank:VF \l__MOdiagram_tmpa_tl
+ \tl_remove_all:Nn \l__modiagram_tmpa_tl {~}
+ \tl_if_blank:VF \l__modiagram_tmpa_tl
{
- \__MOdiagram_detect_nodes:x { \l__MOdiagram_tmpa_tl }
- \tl_if_in:NnF \l__MOdiagram_node_A_tl { . }
- { \tl_put_right:Nn \l__MOdiagram_node_A_tl { . east } }
- \tl_if_in:NnF \l__MOdiagram_node_B_tl { . }
- { \tl_put_right:Nn \l__MOdiagram_node_B_tl { . west } }
- \__MOdiagram_draw_connection:xxx
- { \tl_use:N \l__MOdiagram_lines_tl }
- { \tl_use:N \l__MOdiagram_node_A_tl }
- { \tl_use:N \l__MOdiagram_node_B_tl }
+ \__modiagram_detect_nodes:x { \l__modiagram_tmpa_tl }
+ \tl_if_in:NnF \l__modiagram_node_A_tl {.}
+ { \tl_put_right:Nn \l__modiagram_node_A_tl {.east} }
+ \tl_if_in:NnF \l__modiagram_node_B_tl {.}
+ { \tl_put_right:Nn \l__modiagram_node_B_tl {.west} }
+ \__modiagram_draw_connection:xxx
+ { \tl_use:N \l__modiagram_lines_tl }
+ { \tl_use:N \l__modiagram_node_A_tl }
+ { \tl_use:N \l__modiagram_node_B_tl }
}
}
}
-\NewDocumentCommand \__MOdiagram_detect_nodes:n { > { \SplitArgument { 1 } { & } } m }
- { \__MOdiagram_detect_nodes_aux_i:nn #1 }
-\cs_generate_variant:Nn \__MOdiagram_detect_nodes:n { x }
+\NewDocumentCommand \__modiagram_detect_nodes:n { > { \SplitArgument {1} {&} } m }
+ { \__modiagram_detect_nodes_aux_i:nn #1 }
+\cs_generate_variant:Nn \__modiagram_detect_nodes:n {x}
-\cs_new_protected:Npn \__MOdiagram_detect_nodes_aux_i:nn #1#2
+\cs_new_protected:Npn \__modiagram_detect_nodes_aux_i:nn #1#2
{
- \tl_set:Nn \l__MOdiagram_node_A_tl { #1 }
- \tl_set:Nn \l__MOdiagram_node_B_tl { #2 }
+ \tl_set:Nn \l__modiagram_node_A_tl {#1}
+ \tl_set:Nn \l__modiagram_node_B_tl {#2}
}
-\cs_new:Npn \__MOdiagram_draw_connection:nnn #1#2#3
+\cs_new:Npn \__modiagram_draw_connection:nnn #1#2#3
{ \draw[#1] (#2) -- (#3) ; }
-\cs_generate_variant:Nn \__MOdiagram_draw_connection:nnn { xxx }
+\cs_generate_variant:Nn \__modiagram_draw_connection:nnn {xxx}
% --------------------------------------------------------------------------- %
% orbital labels
-\prop_new:N \l__MOdiagram_orbital_label_prop
-\tl_set:Nn \l__MOdiagram_orbital_label_fontsize_tl { \small }
+\prop_new:N \l__modiagram_orbital_label_prop
+\tl_set:Nn \l__modiagram_orbital_label_fontsize_tl { \small }
-\cs_new:Npn \__MOdiagram_orbital_label_set:n #1
- { \keys_set:nn { MOdiagram / label } { #1 } }
+\cs_new:Npn \__modiagram_orbital_label_set:n #1
+ { \keys_set:nn {modiagram/label} {#1} }
-\cs_new_protected:Npn \__MOdiagram_get_orbital_label:n #1
+\cs_new_protected:Npn \__modiagram_get_orbital_label:n #1
{
- \tl_clear:N \l__MOdiagram_tmpa_tl
- \tl_clear:N \l__MOdiagram_tmpb_tl
- \prop_get:NnNT \l__MOdiagram_orbital_label_prop { #1 } \l__MOdiagram_tmpa_tl
+ \tl_clear:N \l__modiagram_tmpa_tl
+ \tl_clear:N \l__modiagram_tmpb_tl
+ \prop_get:NnNT \l__modiagram_orbital_label_prop {#1} \l__modiagram_tmpa_tl
{
- \__MOdiagram_node:x
- { below , \tl_use:N \l__MOdiagram_orbital_label_style_tl }
- at ( #1 . south )
+ \__modiagram_node:x
+ { below , \tl_use:N \l__modiagram_orbital_label_style_tl }
+ at (#1.south)
{
- \tl_use:N \l__MOdiagram_orbital_label_fontsize_tl
- \tl_use:N \l__MOdiagram_tmpa_tl
+ \tl_use:N \l__modiagram_orbital_label_fontsize_tl
+ \tl_use:N \l__modiagram_tmpa_tl
} ;
}
}
-\keys_define:nn { MOdiagram / label }
+\keys_define:nn {modiagram/label}
{
1sleft .code:n =
- { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sleft } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_orbital_label_prop {1sleft} {#1} } ,
1sright .code:n =
- { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sright } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_orbital_label_prop {1sright} {#1} } ,
2sleft .code:n =
- { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sleft } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_orbital_label_prop {2sleft} {#1} } ,
2sright .code:n =
- { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sright } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_orbital_label_prop {2sright} {#1} } ,
2pxleft .code:n =
- { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pxleft } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_orbital_label_prop {2pxleft} {#1} } ,
2pxright .code:n =
- { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pxright } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_orbital_label_prop {2pxright} {#1} } ,
2pyleft .code:n =
- { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pyleft } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_orbital_label_prop {2pyleft} {#1} } ,
2pyright .code:n =
- { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pyright } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_orbital_label_prop {2pyright} {#1} } ,
2pzleft .code:n =
- { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pzleft } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_orbital_label_prop {2pzleft} {#1} } ,
2pzright .code:n =
- { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pzright } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_orbital_label_prop {2pzright} {#1} } ,
1sigma .code:n =
- { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sigma } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_orbital_label_prop {1sigma} {#1} } ,
1sigma* .code:n =
- { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sigma* } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_orbital_label_prop {1sigma*} {#1} } ,
2sigma .code:n =
- { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sigma } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_orbital_label_prop {2sigma} {#1} } ,
2sigma* .code:n =
- { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sigma* } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_orbital_label_prop {2sigma*} {#1} } ,
2psigma .code:n =
- { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2psigma } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_orbital_label_prop {2psigma} {#1} } ,
2psigma* .code:n =
- { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2psigma* } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_orbital_label_prop {2psigma*} {#1} } ,
2piy .code:n =
- { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piy } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_orbital_label_prop {2piy} {#1} } ,
2piy* .code:n =
- { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piy* } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_orbital_label_prop {2piy*} {#1} } ,
2piz .code:n =
- { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piz } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_orbital_label_prop {2piz} {#1} } ,
2piz* .code:n =
- { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piz* } { #1 } }
+ { \prop_put:Nnn \l__modiagram_orbital_label_prop {2piz*} {#1} }
}
\char_set_catcode_math_subscript:N \@
-\cs_new_protected:Npn \__MOdiagram_set_labels:
+\cs_new_protected:Npn \__modiagram_set_labels:
{
- \bool_if:NT \l__MOdiagram_AO_labels_bool
+ \bool_if:NT \l__modiagram_AO_labels_bool
{
- \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sleft } { 1s }
- \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sright } { 1s }
- \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sleft } { 2s }
- \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sright } { 2s }
- \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pxleft } { 2p$@x$ }
- \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pxright } { 2p$@x$ }
- \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pyleft } { 2p$@y$ }
- \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pyright } { 2p$@y$ }
- \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pzleft } { 2p$@z$ }
- \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pzright } { 2p$@z$ }
- \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sigma } { 1\chemsigma$@s$ }
- \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sigma* } { 1\chemsigma$^*@s$ }
- \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sigma } { 2\chemsigma$@s$ }
- \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sigma* } { 2\chemsigma$^*@s$ }
- \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2psigma } { 2\chemsigma$@x$ }
- \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2psigma* } { 2\chemsigma$^*@x$ }
- \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piy } { 2\chempi$@y$ }
- \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piy* } { 2\chempi$^*@y$ }
- \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piz } { 2\chempi$@z$ }
- \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piz* } { 2\chempi$^*@z$ }
+ \prop_put:Nnn \l__modiagram_orbital_label_prop {1sleft} { 1s }
+ \prop_put:Nnn \l__modiagram_orbital_label_prop {1sright} { 1s }
+ \prop_put:Nnn \l__modiagram_orbital_label_prop {2sleft} { 2s }
+ \prop_put:Nnn \l__modiagram_orbital_label_prop {2sright} { 2s }
+ \prop_put:Nnn \l__modiagram_orbital_label_prop {2pxleft} { 2p$@x$ }
+ \prop_put:Nnn \l__modiagram_orbital_label_prop {2pxright} { 2p$@x$ }
+ \prop_put:Nnn \l__modiagram_orbital_label_prop {2pyleft} { 2p$@y$ }
+ \prop_put:Nnn \l__modiagram_orbital_label_prop {2pyright} { 2p$@y$ }
+ \prop_put:Nnn \l__modiagram_orbital_label_prop {2pzleft} { 2p$@z$ }
+ \prop_put:Nnn \l__modiagram_orbital_label_prop {2pzright} { 2p$@z$ }
+ \prop_put:Nnn \l__modiagram_orbital_label_prop {1sigma} { 1\chemsigma$@s$ }
+ \prop_put:Nnn \l__modiagram_orbital_label_prop {1sigma*} { 1\chemsigma$^*@s$ }
+ \prop_put:Nnn \l__modiagram_orbital_label_prop {2sigma} { 2\chemsigma$@s$ }
+ \prop_put:Nnn \l__modiagram_orbital_label_prop {2sigma*} { 2\chemsigma$^*@s$ }
+ \prop_put:Nnn \l__modiagram_orbital_label_prop {2psigma} { 2\chemsigma$@x$ }
+ \prop_put:Nnn \l__modiagram_orbital_label_prop {2psigma*} { 2\chemsigma$^*@x$ }
+ \prop_put:Nnn \l__modiagram_orbital_label_prop {2piy} { 2\chempi$@y$ }
+ \prop_put:Nnn \l__modiagram_orbital_label_prop {2piy*} { 2\chempi$^*@y$ }
+ \prop_put:Nnn \l__modiagram_orbital_label_prop {2piz} { 2\chempi$@z$ }
+ \prop_put:Nnn \l__modiagram_orbital_label_prop {2piz*} { 2\chempi$^*@z$ }
}
}
\char_set_catcode_letter:N \@
@@ -1832,241 +1880,241 @@
% --------------------------------------------------------------------------- %
% electron colours
-\prop_new:N \l__MOdiagram_electron_color_prop
-\tl_new:N \l__MOdiagram_electron_current_color_tl
+\prop_new:N \l__modiagram_electron_color_prop
+\tl_new:N \l__modiagram_electron_current_color_tl
-\cs_new:Npn \__MOdiagram_electron_color_set:n #1
- { \keys_set:nn { MOdiagram / color } { #1 } }
+\cs_new:Npn \__modiagram_electron_color_set:n #1
+ { \keys_set:nn {modiagram/color} {#1} }
-\cs_new_protected:Npn \__MOdiagram_get_electron_color:n #1
+\cs_new_protected:Npn \__modiagram_get_electron_color:n #1
{
- \tl_clear:N \l__MOdiagram_tmpa_tl
- \tl_clear:N \l__MOdiagram_tmpb_tl
- \prop_get:NnNT \l__MOdiagram_electron_color_prop { #1 } \l__MOdiagram_tmpa_tl
- { \tl_set_eq:NN \l__MOdiagram_electron_current_color_tl \l__MOdiagram_tmpa_tl }
+ \tl_clear:N \l__modiagram_tmpa_tl
+ \tl_clear:N \l__modiagram_tmpb_tl
+ \prop_get:NnNT \l__modiagram_electron_color_prop {#1} \l__modiagram_tmpa_tl
+ { \tl_set_eq:NN \l__modiagram_electron_current_color_tl \l__modiagram_tmpa_tl }
}
-\keys_define:nn { MOdiagram / color }
+\keys_define:nn {modiagram/color}
{
1sleft .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 1sleft } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_color_prop {1sleft} {#1} } ,
1sright .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 1sright } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_color_prop {1sright} {#1} } ,
2sleft .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2sleft } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_color_prop {2sleft} {#1} } ,
2sright .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2sright } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_color_prop {2sright} {#1} } ,
2pxleft .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2pxleft } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_color_prop {2pxleft} {#1} } ,
2pxright .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2pxright } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_color_prop {2pxright} {#1} } ,
2pyleft .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2pyleft } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_color_prop {2pyleft} {#1} } ,
2pyright .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2pyright } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_color_prop {2pyright} {#1} } ,
2pzleft .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2pzleft } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_color_prop {2pzleft} {#1} } ,
2pzright .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2pzright } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_color_prop {2pzright} {#1} } ,
1sigma .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 1sigma } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_color_prop {1sigma} {#1} } ,
1sigma* .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 1sigma* } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_color_prop {1sigma*} {#1} } ,
2sigma .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2sigma } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_color_prop {2sigma} {#1} } ,
2sigma* .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2sigma* } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_color_prop {2sigma*} {#1} } ,
2psigma .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2psigma } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_color_prop {2psigma} {#1} } ,
2psigma* .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2psigma* } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_color_prop {2psigma*} {#1} } ,
2piy .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2piy } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_color_prop {2piy} {#1} } ,
2piy* .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2piy* } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_color_prop {2piy*} {#1} } ,
2piz .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2piz } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_color_prop {2piz} {#1} } ,
2piz* .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2piz* } { #1 } }
+ { \prop_put:Nnn \l__modiagram_electron_color_prop {2piz*} {#1} }
}
% --------------------------------------------------------------------------- %
% electron positions
-\prop_new:N \l__MOdiagram_electron_up_prop
+\prop_new:N \l__modiagram_electron_up_prop
-\cs_new:Npn \__MOdiagram_electron_up_set:n #1
- { \keys_set:nn { MOdiagram / up-pos } { #1 } }
+\cs_new:Npn \__modiagram_electron_up_set:n #1
+ { \keys_set:nn {modiagram/up-pos} {#1} }
-\cs_new_protected:Npn \__MOdiagram_get_electron_up:n #1
+\cs_new_protected:Npn \__modiagram_get_electron_up:n #1
{
- \tl_clear:N \l__MOdiagram_tmpa_tl
- \tl_clear:N \l__MOdiagram_tmpb_tl
- \prop_get:NnNT \l__MOdiagram_electron_up_prop { #1 } \l__MOdiagram_tmpa_tl
- { \tl_set_eq:NN \l__MOdiagram_AO_up_electron_tl \l__MOdiagram_tmpa_tl }
+ \tl_clear:N \l__modiagram_tmpa_tl
+ \tl_clear:N \l__modiagram_tmpb_tl
+ \prop_get:NnNT \l__modiagram_electron_up_prop {#1} \l__modiagram_tmpa_tl
+ { \tl_set_eq:NN \l__modiagram_AO_up_electron_tl \l__modiagram_tmpa_tl }
}
-\keys_define:nn { MOdiagram / up-pos }
+\keys_define:nn {modiagram/up-pos}
{
1sleft .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 1sleft } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_up_prop {1sleft} {#1} } ,
1sright .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 1sright } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_up_prop {1sright} {#1} } ,
2sleft .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2sleft } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_up_prop {2sleft} {#1} } ,
2sright .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2sright } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_up_prop {2sright} {#1} } ,
2pxleft .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2pxleft } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_up_prop {2pxleft} {#1} } ,
2pxright .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2pxright } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_up_prop {2pxright} {#1} } ,
2pyleft .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2pyleft } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_up_prop {2pyleft} {#1} } ,
2pyright .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2pyright } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_up_prop {2pyright} {#1} } ,
2pzleft .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2pzleft } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_up_prop {2pzleft} {#1} } ,
2pzright .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2pzright } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_up_prop {2pzright} {#1} } ,
1sigma .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 1sigma } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_up_prop {1sigma} {#1} } ,
1sigma* .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 1sigma* } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_up_prop {1sigma*} {#1} } ,
2sigma .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2sigma } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_up_prop {2sigma} {#1} } ,
2sigma* .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2sigma* } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_up_prop {2sigma*} {#1} } ,
2psigma .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2psigma } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_up_prop {2psigma} {#1} } ,
2psigma* .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2psigma* } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_up_prop {2psigma*} {#1} } ,
2piy .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2piy } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_up_prop {2piy} {#1} } ,
2piy* .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2piy* } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_up_prop {2piy*} {#1} } ,
2piz .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2piz } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_up_prop {2piz} {#1} } ,
2piz* .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2piz* } { #1 } }
+ { \prop_put:Nnn \l__modiagram_electron_up_prop {2piz*} {#1} }
}
-\prop_new:N \l__MOdiagram_electron_down_prop
+\prop_new:N \l__modiagram_electron_down_prop
-\cs_new:Npn \__MOdiagram_electron_down_set:n #1
- { \keys_set:nn { MOdiagram / down-pos } { #1 } }
+\cs_new:Npn \__modiagram_electron_down_set:n #1
+ { \keys_set:nn {modiagram/down-pos} {#1} }
-\cs_new_protected:Npn \__MOdiagram_get_electron_down:n #1
+\cs_new_protected:Npn \__modiagram_get_electron_down:n #1
{
- \tl_clear:N \l__MOdiagram_tmpa_tl
- \tl_clear:N \l__MOdiagram_tmpb_tl
- \prop_get:NnNT \l__MOdiagram_electron_down_prop { #1 } \l__MOdiagram_tmpa_tl
- { \tl_set_eq:NN \l__MOdiagram_AO_down_electron_tl \l__MOdiagram_tmpa_tl }
+ \tl_clear:N \l__modiagram_tmpa_tl
+ \tl_clear:N \l__modiagram_tmpb_tl
+ \prop_get:NnNT \l__modiagram_electron_down_prop {#1} \l__modiagram_tmpa_tl
+ { \tl_set_eq:NN \l__modiagram_AO_down_electron_tl \l__modiagram_tmpa_tl }
}
-\keys_define:nn { MOdiagram / down-pos }
+\keys_define:nn {modiagram/down-pos}
{
1sleft .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 1sleft } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_down_prop {1sleft} {#1} } ,
1sright .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 1sright } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_down_prop {1sright} {#1} } ,
2sleft .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2sleft } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_down_prop {2sleft} {#1} } ,
2sright .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2sright } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_down_prop {2sright} {#1} } ,
2pxleft .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2pxleft } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_down_prop {2pxleft} {#1} } ,
2pxright .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2pxright } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_down_prop {2pxright} {#1} } ,
2pyleft .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2pyleft } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_down_prop {2pyleft} {#1} } ,
2pyright .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2pyright } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_down_prop {2pyright} {#1} } ,
2pzleft .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2pzleft } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_down_prop {2pzleft} {#1} } ,
2pzright .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2pzright } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_down_prop {2pzright} {#1} } ,
1sigma .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 1sigma } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_down_prop {1sigma} {#1} } ,
1sigma* .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 1sigma* } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_down_prop {1sigma*} {#1} } ,
2sigma .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2sigma } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_down_prop {2sigma} {#1} } ,
2sigma* .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2sigma* } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_down_prop {2sigma*} {#1} } ,
2psigma .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2psigma } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_down_prop {2psigma} {#1} } ,
2psigma* .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2psigma* } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_down_prop {2psigma*} {#1} } ,
2piy .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2piy } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_down_prop {2piy} {#1} } ,
2piy* .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2piy* } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_down_prop {2piy*} {#1} } ,
2piz .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2piz } { #1 } } ,
+ { \prop_put:Nnn \l__modiagram_electron_down_prop {2piz} {#1} } ,
2piz* .code:n =
- { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2piz* } { #1 } }
+ { \prop_put:Nnn \l__modiagram_electron_down_prop {2piz*} {#1} }
}
% --------------------------------------------------------------------------- %
% energy axis
\dim_new:N \l_energy_axis_dim
-\dim_set:Nn \l_energy_axis_dim { 0pt }
+\dim_set:Nn \l_energy_axis_dim {0pt}
-\tl_new:N \l__MOdiagram_Eaxis_head_tl
-\tl_set:Nn \l__MOdiagram_Eaxis_head_tl { latex }
-\tl_new:N \l__MOdiagram_Eaxis_title_tl
+\tl_new:N \l__modiagram_Eaxis_head_tl
+\tl_set:Nn \l__modiagram_Eaxis_head_tl {latex}
+\tl_new:N \l__modiagram_Eaxis_title_tl
-\bool_new:N \l__MOdiagram_Eaxis_title_bool
-\bool_set_false:N \l__MOdiagram_Eaxis_title_bool
+\bool_new:N \l__modiagram_Eaxis_title_bool
+\bool_set_false:N \l__modiagram_Eaxis_title_bool
-\NewDocumentCommand \__MOdiagram_EnergyAxis: { o }
+\NewDocumentCommand \__modiagram_EnergyAxis: {o}
{
- \IfNoValueF { #1 } { \keys_set:nn { MOdiagram / axis } { #1 } }
- \__MOdiagram_draw:f { - \tl_use:N \l__MOdiagram_Eaxis_head_tl }
- (\l_energy_axis_dim , \g__MOdiagram_min_energy_dim - 1cm )
+ \IfNoValueF {#1} { \keys_set:nn {modiagram/axis} {#1} }
+ \__modiagram_draw:f { - \tl_use:N \l__modiagram_Eaxis_head_tl }
+ (\l_energy_axis_dim , \g__modiagram_min_energy_dim - 1cm )
--
- (\l_energy_axis_dim , \g__MOdiagram_max_energy_dim + 1cm )
- \bool_if:NT \l__MOdiagram_Eaxis_title_bool
- { node [ above ] { \tl_use:N \l__MOdiagram_Eaxis_title_tl } }
+ (\l_energy_axis_dim , \g__modiagram_max_energy_dim + 1cm )
+ \bool_if:NT \l__modiagram_Eaxis_title_bool
+ { node [ above ] { \tl_use:N \l__modiagram_Eaxis_title_tl } }
;
}
-\keys_define:nn { MOdiagram / axis }
+\keys_define:nn {modiagram/axis}
{
title .code:n =
{
- \bool_set_true:N \l__MOdiagram_Eaxis_title_bool
- \tl_set:Nn \l__MOdiagram_Eaxis_title_tl { #1 }
+ \bool_set_true:N \l__modiagram_Eaxis_title_bool
+ \tl_set:Nn \l__modiagram_Eaxis_title_tl {#1}
} ,
title .default:n = energy ,
- head .tl_set:N = \l__MOdiagram_Eaxis_head_tl ,
+ head .tl_set:N = \l__modiagram_Eaxis_head_tl ,
head .default:n = >
}
% --------------------------------------------------------------------------- %
% tikz helper functions
-\cs_new:Npn \__MOdiagram_node:n #1
- { \node [ #1 ] }
-\cs_generate_variant:Nn \__MOdiagram_node:n { f,x }
+\cs_new:Npn \__modiagram_node:n #1
+ { \node [#1] }
+\cs_generate_variant:Nn \__modiagram_node:n {f,x}
-\cs_new:Npn \__MOdiagram_draw:n #1
- { \draw [ #1 ] }
-\cs_generate_variant:Nn \__MOdiagram_draw:n { f }
+\cs_new:Npn \__modiagram_draw:n #1
+ { \draw [#1] }
+\cs_generate_variant:Nn \__modiagram_draw:n {f}
-\cs_new:Npn \__MOdiagram_tikz:nn #1
- { \tikz [ #1 ] }
-\cs_generate_variant:Nn \__MOdiagram_tikz:nn { fn,xn }
+\cs_new:Npn \__modiagram_tikz:nn #1
+ { \tikz [#1] }
+\cs_generate_variant:Nn \__modiagram_tikz:nn {f,x}
-\cs_new:Npn \__MOdiagram_tikzpicture:n #1
- { \tikzpicture [ #1 ] }
-\cs_generate_variant:Nn \__MOdiagram_tikzpicture:n { f }
+\cs_new:Npn \__modiagram_tikzpicture:n #1
+ { \tikzpicture [#1] }
+\cs_generate_variant:Nn \__modiagram_tikzpicture:n {f}
-\tex_endinput:D
+\file_input_stop:
% --------------------------------------------------------------------------- %
Version history
2011/09/25 version 0.1 - first upload to CTAN
2011/10/27 version 0.2 - \atom, \molecule, \AO, \EnergyAxis only defined within
- the MOdiagram environment
+ the modiagram environment
- bugfix in energy splitting process
- bugfix: wrong labelling of plain empty orbitals
- different values for energy gain and loss possible
@@ -2081,8 +2129,15 @@
2014/06/28 version 0.2e - fix: adapt to deprecated expl3 command
2015/07/19 version 0.2f - fix: adapt to deprecated expl3 command
2015/09/23 version 0.2g - fix: adapt to deprecated expl3 command
+2019/10/31 version 0.3 - correct wrong expl3 code
+ - rename `MOdiagram' into `modiagram'
+ - rename \MOsetup into \setmodiagram
+
TODO
+- reduce code duplication
+- reduce usage of f expansion
+- get rid of hard-coded defaults
- 3s, 3p , 3sMO , 3pMO , 4s , sp3
- energy axis: ticks? at orbital heights?
- electron configuration
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