See * Download Jmol-14.4.4_2016.03.24b-binary.zip (61.0 MB)
<https://sourceforge.net/projects/jmol/files/latest/download?source=files>*
Jmol.___JmolVersion="14.4.4_2016.03.24b"
released
NOTE: This release replaces 03.21, 03.22, and 03.24, which I have deleted
on SourceForge
because of the problem of their improperly saving the state of
boundbox, unitcell,
and axes when those are set using, for instance UNITCELL 0.1
bug fix: axes/unitcell/boundbox appear 10x too thick after recalling from
state
-- broken in JmolVersion="14.4.4_2016.03.21"
bug fix: polyhedra fix for overlapping face triangles
bug fix: magnetic spin vector trail disappears when not vibrating
bug fix: magnetic spin vector trail does not reset if set vectorscale <n>
where <n> is less than current
bug fix: NCI requires stereochemistry to rings to be prior to a branch:
C\1(/C)=C\C=C.C/1=C not C(/C)\1=C\C=C.C/1=C
new feature: x.bin() method allows return of an array listing both the
bound and the count
-- example:
$ print {*}.bonds.length.all.bin(1,2,0.1,"",TRUE).format("json")
[ [ 1.0,10.0 ],[ 1.1,0.0 ],[ 1.2,0.0 ],[ 1.3,3.0 ],[ 1.4,2.0 ],[
1.5,1.0 ],[ 1.6,0.0 ],[ 1.7,0.0 ],[ 1.8,0.0 ],[ 1.9000001,0.0 ] ]
new feature: load =magndata/1.1.37
-- links to the MAGNDATA database at http://webbdcrista1.ehu.es/magndata
-- "magndata", "http://webbdcrista1.ehu.es/magndata/mcif/%FILE.mcif";,
new feature: set vectorTrail n
-- adds a trail onto a modulating vector (as for an incommensurate
magnetic spin)
-- n trails are made, typically in a fan-like pattern that trails the
spinning vector
load =magndata/1.1.37
set vectortrace 20
set vibrationperiod 2
vibration on
new feature: unitcell ON adds #nnn (international table number) to cell
description if found
bug fix: {*}.find("CHEMICAL","NAMES") only reports one name.
code: more efficient identifying space group
bug fix: select picking invertstereo broken
bug fix: unitcell PRIMITIVE does not work as reported 3/21
bug fix: unitcell("conventional","F") does not work
bug fix: crystal systems with translational symmetry may have duplication
of symmetry operators
new feature: moveto axis [a1-c4]
-- extends moveto axis a|b|c to all for corners 1|2|3|4
where 1 is upper left, 2 is upper right, 3 is lower right, and 4 is
lower left
-- for example, MOVETO AXIS a3
-- defaults: a==a1, b==b1, c==c4
new feature: axes OFFSET x.x
-- applies offset of x.x in fractional coordinates in each axis direction
-- AXES OFFSET -0.1 same as AXES CENTER {-0.1 -0.1 -0.1/1}
new feature: expanded unitcell() function
-- adds additional types: "A", "B", "C", "I", "F"
-- default is the lattice type of the model's space group
-- not just cubic; "BCC" is converted to "I"
-- for example:
load =ams/silicon 15 packed // Cmca
draw id "uc" diameter 0.1 unitcell mesh nofill color black
unitcell @{unitcell("primitive")}
color unitcell red
unitcell 0.1
axes unitcell
axes on
new feature: expanded UNITCELL command to include PRIMITIVE option for any
space group
new feature: show smiles/NCI aka show smiles/CACTVS aka show
smiles/canonical
-- generates nonaromatic SMILES and sends that to NCI for canonicalization
bug fix: SMILES matcher not allowing azulene to be aromatic
bug fix: OpenSMILES matcher not allowing non-chemist Hueckel 4+2
interpretation
bug fix: SMILES generator not adding "-" for biphenyl Ar-Ar bond
bug fix: set picking invertSTEREO does not work on open-ring systems
bug fix: SMARTS [R] matching all atoms
bug fix: dashed lines not visible in measurements, unit cells, and axes
bug fix: axes 0.01 produces thick 20-pixel-wide lines
-- solution was to drop that to 0.001 for this effect
bug fix: Polyhedra with verticies that are also centers of polyhedra for
atoms that were visible
but are no longer visible do not update screen positions properly
------------------------------------------------------------------------------
Transform Data into Opportunity.
Accelerate data analysis in your applications with
Intel Data Analytics Acceleration Library.
Click to learn more.
http://pubads.g.doubleclick.net/gampad/clk?id=278785351&iu=/4140
_______________________________________________
Jmol-users mailing list
Jmol-users@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/jmol-users
