Pshemak and Dean,
Back in the day, I was just an organic chemist who had to prove to my X-ray
colleagues that my molecule was worthy of their efforts (data returned on punch
cards). Consequently, I admit to a weak point explaining my tests below on
Pshemak's file. But here goes:
On both Pshemak's Na file and COD 9008545 (Na), I need to do the entire
following script to get a correct body-centered cubic JSmol image.
save orientation;load "" {1 1 1} ;set displayCellParameters false;restore
orientation;center;display unitcell; spacefill ionic 100%; lcaocartoon scale
1.0 CAP unitcell 'cpk'; spacefill 1%;
By the way Dean, that spacefill 1% is a slick trick. I was just turning
spacefill off - not satisfactory.
I have an in this day (not back in the day) X-ray colleague at ISU. I'm going
to ask him for an explanation of why "display unitcell" has to operate on {1 1
1}, but I suspect that Bob can answer this question.
Otis
--
Otis Rothenberger
o...@chemagic.org
http://chemagic.org
> On Apr 10, 2017, at 2:02 PM, Pshemak Maslak <p...@chem.psu.edu> wrote:
>
> Otis and Dean,
>
> I just tested NaCl in JSmol (JavaSript) on a rather old version (14.4.1).
> Surprise: it works as intended (no freezing).
>
> I will do more testing.
>
> Otis, I will send you the cif files to your address (list does not allow
> attachments).
>
> Thanks,
>
> PM
>
> On 4/10/2017 1:49 PM, Otis Rothenberger wrote:
>> Dean and Pshemak,
>>
>> First, OK I'm a believer. The command "display unitcell" is real, and it's
>> neat. It cuts off all of the exterior atoms (to unit cell). That's good to
>> know.
>>
>> On the desktop app issue, I think I was one of the early users to say
>> good-bye to Java. I'm a small molecule guy, and Bob saved me with JSmol. As
>> a small molecule guy, I can get away with my no-Java approach.
>>
>> Unfortunately, I can't be of much help with Java app questions.
>>
>> On your final question, can you send me (point me to) the CIF file? I'm
>> assuming from the context of this question that this is the JSmol version.
>> Is that correct?
>>
>> Otis
>>
>> --
>> Otis Rothenberger
>> o...@chemagic.org <mailto:o...@chemagic.org>
>> http://chemagic.org <http://chemagic.org/>
>
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