Thanks, Nico, for releasing 12.3.15. It's got one very big new feature and
several others. As well as a few bug fixes.
Primarily, JSpecView is now merged into Jmol. This means that the
distribution of Jmol includes the JSpecView applet (jspecview.jar). and the
JSpecView application is embedded in the Jmol application. You can view
spectra and click on spectral peaks to display vibrations or mass spec
fragments or to highlight atoms in NMR spectra. And, conversely, you can
display vibrations or fragment models or click on atoms to see the
corresponding spectrum. You can see it in operation at
http://chemapps.stolaf.edu/jmol/docs/examples-12/jspecview/test1.html .
This is all made possible by two new records Robert Lancashire has
introduced into JCAMP-DX files. These add model data and peak assignments.
#version=12.3.15
# bug fix: SLAB unit cell not showing all lines
# bug fix: CRYSTAL reader needs to change to MOLECULAR when X(ANGSTROMS)
found (fullerene slab)
# bug fix: Popup Menu item hbond calculate should not require PDB
# new feature: context menu Spectra submenu
(used for displaying spectral information from JDX files)
# new feature: JSpecView integration into Jmol application and SYNC
communication with applet
# -- if model/peak-enhanced JDX file is read, clicking on an atom or
switching
# to an IR vibration or MS fragment displays the appropriately
highlighted spectrum/fragment
# new feature: JCAMP-DX file reading
# -- reading of ##$MODELS and ##$PEAK_LINKS (see
http://chemapps.stolaf.edu/jmol/docs/examples-12/jspecview)
# new feature: model ID "..."
# -- can be file-specific using "filename#..."
# -- used for correlating non-Jmol synced applets
# new feature: sync ~ 'Select: xxx'
# -- xxx can include file="xxx" model="xxx" atoms="xxx" select="xxx"
script="xxx"
# -- file and model combined as model ID "file#model"
# -- will automatically load the file if the given file#model ID is not
found
# -- atoms = list of atom numbers separated by commas: 1,2,3 --> @1 or @2
or @3
# -- select is any valid selection such as THR or 1-30
# -- automatically adds "visible &" to atoms or select
# -- requires sync ON
# new feature: NFF neutral file format reader (
http://paulbourke.net/dataformats/nff/nff1.html)
# for electron microscopy data exported from IMOD
# new feature: when picking struts or delete bond or measure, distance
shows as per usual measurement
--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
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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