Re: [Jmol-users] Jmol 14.15.1

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

Fred, what's your story? I'm reading and writing Gaussian cube files.
Example?

On Fri, Apr 28, 2017 at 3:29 PM, fziegler <fre...@ya...>
wrote:

> Bob and Bruce:
>
> Bruce: Happy to see writing jvxl files working for you. No luck here with
> 14.15.1 using Gaussian cube files. Any thoughts. Fred
>
>
>
> On Apr 28, 2017, at 2:46 PM, Bruce Tattershall <
> bru...@ne...> wrote:
>
> Bob
>
> The version you published yesterday works fine for finding chirality in my
> organo PS cage compounds
> (e.g. with 67 atoms), both in JSmol and in Jmol_S.
>
> The problem with writing mo  jvxl files is also fixed for me.
>
> Contour plots on a plane .pmesh files do come back with the same colour
> scheme they had before saving,
> but if one changes this to colour scheme bw, I have not found any way to
> switch back to the saved colours,
> other than reloading the file.  The original isosurface plane was coloured
> with colour scheme bwr, but if
> I reapply this, the contours come out all white.   Any ideas?
>
> Thanks
>    Bruce
>
> *From:* Robert Hanson [mailto:ha...@st... <ha...@st...>]
> *Sent:* 28 April 2017 19:11
> *To:* jmo...@li...
> *Subject:* Re: [Jmol-users] Jmol 14.15.1
>
>
> OK, that version is broken for CIP chirality determination in JavaScript.
> Ran into an odd Java->JavaScript problem that requires recompilation.
> Simple structures will work, but more advanced issues will cause atoms to
> not display a chirality designation with label %[chirality]. JavaScript
> only; Java is fine.
>
>
> Bob
>
> On Thu, Apr 27, 2017 at 8:41 PM, Robert Hanson <ha...@st...> wrote:
> Jmol.___JmolVersion="14.15.1" // 4/28/17
>
> bug fix: values not saved in state for cartoonBlockHeight, cartoonBlocks,
> and cartoonSteps
> bug fix: write MO broken
> bug fix: set cartoonBlockHeight (for DSSR nucleic acid rendering) fails
>
> new feature: x.split(true)
>  -- does a white-space token split of the string value of x
>
> new feature: MOL/SDF reader reads M  ISO  lines for isotopes
> new feature: CIP chirality adds P, S, As, Se, Sb, Te, Bi, Po trigonal
> pyramidal and tetrahedral
> new feature: CIP chirality adds imine and diazine E/Z chirality
>
> bug fix: CIP chirality broken for carbonyl groups
> bug fix: CIP chirality E/Z should not be indicated for rings of size < 8
>
> code: CIPChirality.java 779 lines Rules 1-5 validated on 145 compounds
>   - see https://sourceforge.net/p/jmol/code/HEAD/tree/trunk/
> Jmol-datafiles/cip/
> code: CIP optimizations
>
>
>
> --
>
> 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
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-- 
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