Bob;
I am looking forward to exploring the new R/S and E/Z functionality;
it's a great addition!
Does this version include fix for "/*spacefill ionic;lcaocartoon scale
1.0 CAP unitcell "cpk";spacefill off" */which freezes the Jmol (Java)
and leaves open surfaces (no "cap') on many unticell faces in JSmol?
Thanks,
PM
On 4/20/2017 11:47 AM, Robert Hanson wrote:
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 <hans...@stolaf.edu
<mailto:hans...@stolaf.edu>> 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
<hans...@stolaf.edu <mailto:hans...@stolaf.edu>> 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
<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
<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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