Re: [Jmol-users] Jmol 14.14.1

[Robert H. <ha...@st...>]

OK - this is better:  Looking for the latest version? * Download
Jmol-14.14.1-binary.zip (69.7 MB)
<https://sourceforge.net/projects/jmol/files/latest/download?source=files> *

On Wed, Apr 19, 2017 at 11:35 PM, Robert Hanson <ha...@st...> wrote:

> hmm. something is missing there. I had to delete that and will upload
> again.
>
> On Wed, Apr 19, 2017 at 11:28 PM, Robert Hanson <ha...@st...>
> wrote:
>
>> Jmol.___JmolVersion="14.14.1" // released 4/19/17
>>
>> new feature: CALCULATE CHIRALITY {atom set}
>>   -- starts with basic CIP Rule 1-2 determination of R/S and E/Z.
>>   -- continues with Rules 3-5, which require full-molecule analysis.
>>   -- work in progress:
>>      -- Rules 1 and 2 complete
>>      -- Rule 3 (E/Z) implemented
>>      -- Rule 4 partially implemented
>>         -- simple linear sequences of R/S ok
>>      -- Rule 5 not implemented
>>   -- caveates
>>      -- no pseudochirality
>>      -- not cyclitols
>>      -- does not distinguish rings, so inserts "Z" into ring bonds
>>      -- only validated on
>>
>>   -- optionally limited to the given atom set (or the currently selected
>> atoms by default)
>>
>> new feature: set jmolInJSpecView
>>   -- allows Jmol window to NOT be embedded in JSpecView when JSpecView is
>> opened in Jmol
>>   -- default TRUE
>>
>> new feature: WRITE ISOSURFACE "t.pmesh"; WRITE ISOSURFACE "t.pmb"
>>   -- creates ASCII (.pmesh) or binary (.pmb) file (a Jmol-specific file
>> format)
>>   -- relatively compact format
>>   -- can speed up loading of meshes and contours
>>   -- for filled surfaces, use .jvxl instead
>>   -- read back into Jmol using ISOSURFACE "t.pmesh"/"t.pmb"
>>   -- note that binary files are NOT RECOMMENDED for JSmol because some
>> platforms cannot read them locally
>>   -- example:
>>
>>   load $methane
>>   isosurface plane {0 0 0 1} map vdw contours 20
>>   write ISOSURFACE contour.pmb
>>   isosurface contour.pmb
>>
>>
>> bug fix: mesh capper producing gaps
>> bug fix: CIP chirality fixed for rule ordering; validated for IUPAC Rules
>> 1, 2, and 3 (though still some questions about Rule 3)
>> bug fix: print getProperty("cifinfo") without file name fails
>>
>>
>>
>>
>> --
>> Robert M. Hanson
>> Larson-Anderson Professor of Chemistry
>> St. Olaf College
>> Northfield, MN
>> http://www.stolaf.edu/people/hansonr
>>
>>
>> If nature does not answer first what we want,
>> it is better to take what answer we get.
>>
>> -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
>>
>>
>
>
> --
> Robert M. Hanson
> Larson-Anderson Professor of Chemistry
> St. Olaf College
> Northfield, MN
> http://www.stolaf.edu/people/hansonr
>
>
> If nature does not answer first what we want,
> it is better to take what answer we get.
>
> -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
>
>


-- 
Robert M. Hanson
Larson-Anderson Professor of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr


If nature does not answer first what we want,
it is better to take what answer we get.

-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900