On 29 Oct 2024, at 23:22, Hans Hagen 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> 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. Regards, —

On 10/30/2024 1:21 AM, Bruce Horrocks wrote:

...

On 29 Oct 2024, at 23:22, Hans Hagen 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> 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 -----------------------------------------------------------------

On 10/30/2024 9:35 PM, Wolfgang Schuster wrote:

\starttexdefinition protected tolerant electrons #=#=

ok, can you check the attached 'module' 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 -----------------------------------------------------------------

Hi Wolfgang,

Hans Hagen schrieb am 30.10.2024 um 21:41:

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On 10/30/2024 9:35 PM, Wolfgang Schuster wrote:

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\starttexdefinition protected tolerant electrons #=#=

ok, can you check the attached 'module'

1. You're checking the wrong parameter (should be \ifparameter#1\or).

    \ifparameter#2\or       \cdef\currentelectrons{#1}%     \fi

oeps

2. Using \installframedcommandhandler can be useful because it allows changing the \framed width and height but it requires a few changes:

    a) Map style and style to foregroundstyle and foregroundcolor

    b) Change the depth key to another name, e.g. voffset.

makes sense, it probably makes less sense to also define a command (depends on usage i guess) maybe we should we put a colon between electron:u in the symbol or make it a symbolset

3. Add \doifsymboldefinedelse to check for all input before you place the box/symbol.

ok, just send me the patched file, thanks for checking Hans (i think that it makes a nice example of simple interfacing and a bit of native tex coding) ----------------------------------------------------------------- Hans Hagen | PRAGMA ADE Ridderstraat 27 | 8061 GH Hasselt | The Netherlands tel: 038 477 53 69 | www.pragma-ade.nl | www.pragma-pod.nl -----------------------------------------------------------------

Hi Bruce,

...

On 30 Oct 2024, at 21:45, Hans Hagen wrote:

...

2. Using \installframedcommandhandler can be useful because it allows changing the \framed width and height but it requires a few changes: a) Map style and style to foregroundstyle and foregroundcolor b) Change the depth key to another name, e.g. voffset.

makes sense, it probably makes less sense to also define a command (depends on usage i guess)

I agree with Wolfgang’s suggestions regarding the addition of framecommandhandler - I was going to suggest this thinking that the default line thickness might be too thin for printing.

But there are also some other features that could be added: e.g. a style parameter for the labels text so the font can be changed; and a vertical alignment (location=top|center|bottom).

And, although the StackExchange article originally linked used harpoons for the spin direction, other sources online use regular arrows so that might be an option to add?

Another detail - probably needs input from Jorge - at the moment if there is a single electron, the arrow is centred in the box. Would it help to have an option that up arrows align left and down arrows align right so that there is a space where the missing arrow would go?

(e.g. https://chem.libretexts.org/Courses/Valley_City_State_University/Chem_115/Ch...)

So, all of that combined, suggests adding a defineelectrons and a setupelectrons as well?

I’d like to give it a go as a learning exercise - following Wolfgang’s module tutorial - but don’t want to step on anyone’s toes by taking over.

Well, you can take the m-electrons from the just uploaded update. You can play with it and add if needed. As long as you can live with "Wolfgang will scrutinize the result as part of the ConTeXt Quality Assurancy Policy" which i guess you are. 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 -----------------------------------------------------------------

On 10/31/2024 4:25 PM, Jorge Manuel wrote:

Bruce is correct. In half-filled orbitals (with only one electron), electrons with spin "up" should be positioned on the left, while those with spin "down" should be placed on the right.

i also wondered about that but the stack exchange samples centered .. so i suggest that you collect examples (maybe just draw and scan) 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 -----------------------------------------------------------------

On 31/10/2024 16:47, Henning Hraban Ramm wrote:

Find attached the uncompleted CGJ article that I made from Wolfgang’s presentation and additional hints (still need to include some more that he gave to my in German).

the file is in latex, not context i assume?

On 31/10/2024 18:02, Henning Hraban Ramm wrote:

If you think that’s LaTeX, you shouldn’t try to write ConTeXt modules.

Well if i compile it with context, most of the pdf is empty. So it was my first guess ;-) ! Undefined control sequence. \startArticle [