Thanks, Nico, for releasing this. Some bug fixes and new features --
included here for 12.2.RC5 - 12.2.RC7.
bug fixes:
#version=12.2.RC5-RC7
# bug fix: SMILES [#6A] and [#6a] should be distinct
# bug fix: load SMILES should not allow 2D return
# bug fix: load SMILES not saved properly in state
# bug fix: GAUSSIAN reader cannot read MOs when more than 1000 orbitals
# bug fix: load TRAJECTORY does not assign model names
# bug fix: load PACKED SUPERCELL produces red0undant atoms
# bug fix: Crystal reader not handling CONV option properly
# bug fix: AtomSetChooser set up too late -- can override embedded
jmolScript vibration/vector scale commands
# bug fix: CIF reader not reading isotopes such as D and T
# bug fix: imines SMILES may cause null pointer exception
# bug fix: load slab/polymer with PACKED does not work
# bug fix: SOE added to carbohydrate list (L-sorbose in pyranose form; SOL
is the open form, 3AI3.pdb)
# bug fix: QuantumEspresso reader not reading ALAT/A_0 files correctly
# bug fix: deleting of the first model in a set that has load APPEND will
not produce the correct state
# bug fix: deletion of models having a toms with dots can generate
null pointer exception
# bug fix: atomic orbitals should be assigned 0 if |psi| < 1e-7
# bug fix: MO LIST broken
# bug fix: linear combination of MOs broken in 12.1.49
# bug fix: setting DOTS off can cause null pointer exception
# bug fix: measurements, picking not allowed to FIXED atoms
# bug fix: "$phosphorus pentoxide" label %[shape] indicates AX4E not AX4
hybridization on phosphorus
# bug fix: show colorscheme "high" causes exception
# bug fix: set naviationPeriodic while navigating should disallow unit cell
and standard axes
# bug fix: undocumented "redo" "undo" application-only commands changed to
"redocmd" "undocmd"
new features:
#version=12.2.RC5-RC7
# new feature: CASTEP reader for .md and .geom trajectories
# new feature: load TRAJECTORY now loads vibrations as trajectories
# new feature: preliminary CASTEP .phonon frequency file reader
# -- preliminary only
# -- reads q=0 and q#0 points
# -- use load ... SUPERCELL to select out a specific q-point
# -- for example:
# load c60.phonon {1 1 1} SUPERCELL {2 1 2} # will select for q = (0.5 0
0.5)
# load c60.phonon -5 {1 1 1} SUPERCELL {2 1 2} # and only mode 5 for q =
(0.5 0 0.5)
# load c60.phonon -5 {2 2 2} SUPERCELL {-4 1 2} # eight supercells; mode 5
only for q=(-0.25 0 0.5)
# new feature: transparent background PNG images with WRITE PNGT xxxx.png
# -- set ANTIALIASEIMAGES false to avoid slight trim issue
# -- use an unusual color, such as [x010101] for the background
# new feature: forgotten feature: load "xxxx.xxx" [ list of models to load ]
# -- for example: load "cyclohexane_movie.xyz" [ 1 6 11 26 ]
# new feature: CRYSTAL reader reads property files for tensor quantities
# -- displayed as ELLIPSOID
# -- note that scale is set using ELLIPSOID N where N is a percent;
default 50; max 100
# new feature: unitcell {xxx yyy scale}
# -- allows for display of a block of unit cells in 444 555 notation
# -- cleared by unitcell {0 0 0}
# -- where z is negative fills entire (standard) xxx yyy space with unit
cells of size z
# new feature: set minPixelSelRadius
# new feature: UNDO/REDO
# -- console-only commands same as buttons
# -- full file reload (saving of full state)
# new feature: undoMove/redoMove
# -- script commands
# -- act like CTRL-Z/(CTRL-SHIFT-Z or CTRL-Y)
# -- just move atoms; no file loading (just atom positions saved)
# UNDOMOVE/UNDOMOVE 1 # undo last movement
# UNDOMOVE n # undo last n movements
# UNDOMOVE 0/UNDOMOVE ALL # undo all movements
# REDOMOVE/REDOMOVE 1 # redo last movement
# REDOMOVE n # redo last n movements
# REDOMOVE 0/REDOMOVE ALL # redo all movements
# UNDOMOVE -1 # clear UNDO history
# REDOMOVE -1 # clear REDO history
# REDOMOVE -2/UNDOMOVE -2 # clear both histories
# new feature: set isosurfaceKey ON|OFF
# -- creates a vertical hoverable key on the left
# -- only the most recent and visible isosurface
# -- is not exported
--
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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