[NTG-context] Re: Seeking Advice on Electron Configuration Notation in ConTeXt

[Hans Hagen <j.hagen@xs4all.nl>]

On 10/30/2024 1:21 AM, Bruce Horrocks wrote:
> 
> 
>> On 29 Oct 2024, at 23:22, Hans Hagen <j.hagen@xs4all.nl> wrote:
>>
>> On 10/29/2024 11:33 PM, Jorge Manuel wrote:
>>> Hello everyone,
>>> I’m searching for an efficient way to represent electronic configurations in subshell and orbital notation within ConTeXt. I found similar examples discussed on StackExchange, which you can see here:
>>> Atomic electronic configuration with small boxes <https:// tex.stackexchange.com/questions/372581/atomic-electronic-configuration- with-small-boxes/372598#372598>: https://tex.stackexchange.com/ questions/372581/atomic-electronic-configuration-with-small- boxes/372598#372598 <https://tex.stackexchange.com/questions/372581/ atomic-electronic-configuration-with-small-boxes/372598#372598>
>>> Box and arrow notation of writing electron configuration
>>> https://tex.stackexchange.com/questions/616989/box-and-arrow-notation- of-writing-electron-configuration <https://tex.stackexchange.com/ questions/616989/box-and-arrow-notation-of-writing-electron-configuration>
>>> Ideally, I’d like to use a package similar to atoms.sty for this purpose. Does anyone know of a straightforward approach to achieve this in ConTeXt?
>>> Thank you very much for any guidance or examples!
>>
>> It's no problem to come up with something as this kind of stuff is rather trivial but (as always with these things in context) the question is "what is the nicest interface?".
>>
>> \definesymbol[electronu][\m{\upharpoonleft}]
>> \definesymbol[electrond][\m{\downharpoonright}]
>> \definesymbol[electronb][\m{\upharpoonleft\downharpoonright}]
>>
>> \starttexdefinition protected electrons#1
>>     \dontleavehmode
>>     \doloopovermatch {.} {#1} {
>>         \inframed
>>           [width=\lineheight,height=\lineheight]
>>           {\symbol[electron##1]}
>>         \hskip-\linewidth
>>     }
>>     \unskip
>> \stoptexdefinition
>>
>> \electrons{bddb}
>>
>> \electrons{uddbuud}
>>
>> Don't look at other packages, just think about what is best and most natural for the field, reading the source, and intreface wise fits into context (looks ok in the source, not like some hack). The above is just an example. We can always make clever parsers in lua but we need specs and examples first. Like, do you want to color specific electrons? Maybe this is enough:
>>
>> \definesymbol[electronB][\m{\red \symbol[electronb]}]
>> \definesymbol[electronD][\m{\blue\symbol[electrond]}]
>>
>> \electrons{uddBbuDd}
>>
>> Hans
>>
>>
>> -----------------------------------------------------------------
>>                                           Hans Hagen | PRAGMA ADE
>>               Ridderstraat 27 | 8061 GH Hasselt | The Netherlands
>>        tel: 038 477 53 69 | www.pragma-ade.nl | www.pragma-pod.nl
>> -----------------------------------------------------------------
> 
> Also, as per the images in the StackExchange question, try adding this to the previous example:
> 
> %% start %%
> Nitrogen: \vbox to \lineheight{\placeontopofeachother{\electrons{b}}{\tfx 1s}}
> 	  \vbox to \lineheight{\placeontopofeachother{\electrons{b}}{\tfx 2s}}
> 	  \vbox to \lineheight{\placeontopofeachother{\electrons{uuu}}{\tfx 2p}}
> %% end %%
> 
> As Hans says, a parser is relatively easy, so the above can be made much less verbose if the layout is suitable. I think the message is: you don’t need to blindly copy \subshells if there is something easier to enter with less chance of error.

A bit more low level but we're in educational mode anyway:

\starttexdefinition protected electrons#1#2
     \dontleavehmode
     \ifparameter#2\or
       \setbox\scratchboxone\hbox\bgroup
     \fi
     \dontleavehmode
     \doloopovermatch {.} {#1} {
         \framed
           [width=\lineheight,
            height=\lineheight]
           {\symbol[electron##1]}
         \hskip-\linewidth
     }
     \ifparameter#2\or
       \egroup
       \setbox\scratchboxtwo\hbox to \wd\scratchboxone\bgroup
          \tfx
          \setstrut\strut
          \hss#2\hss
       \egroup
       \ruledhpack \bgroup
         \box\scratchboxone
         \hkern-\wd\scratchboxtwo
         \boxymove\scratchboxtwo-\dimexpr\htdp\scratchboxtwo-\strutdp\relax
         \box\scratchboxtwo
        \egroup
     \fi
     \unskip
\stoptexdefinition

Nitrogen: \electrons{b}{1s} \electrons{b}{2s} \electrons{uuu}{2p}

Nitrogen: \electrons{b}{} \electrons{B}{} \electrons{uuu}{}

better for spacing

Hans


-----------------------------------------------------------------
                                           Hans Hagen | PRAGMA ADE
               Ridderstraat 27 | 8061 GH Hasselt | The Netherlands
        tel: 038 477 53 69 | www.pragma-ade.nl | www.pragma-pod.nl
-----------------------------------------------------------------
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