[Jmol-users] Jmol 16.3.41 released

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

Much of this release is in relation to a new way of describing
magnetic crystal structures and, especially, a new sort of
visualizationwe are developing involving displaying a space group
along with an
associated point group (the "spin point group").

But there was a request recently to have two frames side-by-side, and the
solution we came up for for magnetic structures, it turns out, also allows
any two frames you might want to be put side by side. Thus, the

*FRAME ... SPLIT*

command option described below.

All this is in active development, so please do give suggestions for
additional
features related to this split-frame idea. I think there could be some
interesting
applications still to be conceived.



Jmol.___JmolVersion="16.3.41" // (legacy) also 16.3.42 (swingJS)

new feature: spinCIF and FINDSPINGROUP output readers
 -- work in collaboration with Bilbao Crystallographic Server (Bilbao, Spain)
    and Southern University of Science and Technology (Shenzhen, China)
 -- see https://app.findspingroup.com

new feature: plot SPIN
 -- displays the vectors of a magCIF or spinCIF file
    within a unit sphere as a point group object

new feature: plot SPIN POINTGROUP
 -- displays the point group of the spin group
    associated with a magCIF or spinCIF file
    with operations

new feature: FRAME 1.1 1.2 SPLIT
 -- places two specified models side-by-side in a "split-frame" configuration
 -- synchronizes rotation, as normal for frames
 -- JmolDataFrames (PLOT and QUATERNION commands) do not zoom or
translate, only rotate
 -- allows echo in either frame using ECHO ID ... MODEL ... to associate the
    text with its respective model
 -- allows viewing of a PLOT result along with a model:
 -- allows hover and clicking on both models

    load =1crn
    cartoons only
    color structure
    plot quaternion difference
    frame 1.1 2.1 split

    (quaternion difference is a calculation of 4-dimensional helical
"straightness"
    that has a direct correspondence with Ramachandron values.)
    Rotating the quaternion unit sphere (on the right) until a cluster
    is in front provides the view down the associated helix or beta
pleated sheet
    (on the left). The tighter the cluster, the more "straight" the helix is.


 -- compatible with stereo viewing

      load $caffeine
      stereo on

    will look essentially the same as

      load $caffeine; load append ""
      stereo on
      frame 1.1 2.1 SPLIT

new feature: symop(matrix3f, "uvw")
 -- returns the u,v,w form of a 3x3 matrix

new feature: symop(matrix3f, "rxyz")
 -- returns the rational form of a 3x3 matrix (1/2, 1/3, etc.)

new feature: arrayOfPoints.length()
 -- with () creates an array of lengths
 -- useful in comparing vxyz vibration/magnetic moment magnitudes

bug fix: deleting last quaternion data frame for a model disallows
         any addition data frames

bug fix: polyhedron command not working with points properly



Bob

Robert M. Hanson
Professor of Chemistry, Emeritus
St. Olaf College, Northfield, MN
http://www.stolaf.edu/people/hansonr
https://github.com/BobHanson

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