Thank you, Nico, for releasing Jmol 11.7.36. Not a major advance, but Jmol
11.7.36 adds a few new features and fixes a few minor bugs:
-- PACKED option for LOAD command updated
This option now properly packs the unit cell. It can be used with or without
an indication of which cells to create:
load "myfile.cif" PACKED
load "myfile.cif" {1 1 1} PACKED # same as above
load "myfile.cif" {2 2 2} PACKED # 2x2x2 set, packed
load "myfile.cif" {444 666 1} PACKED # 3x3x3 set, packed
-- Wien2k reader (http://www.wien2k.at) Some testing still in progress
there
-- "xxxxx".find("pattern","flags") allows regular expression matching
flags include:
"" (no flags) -- returns index into string or 0 or, for a list, the
set of list elements that match
"i" (case insensitive)
"v" (reverse -- returns "true" if a string does NOT match; returns
nonmatching elements for list)
"m" (without "v", returns matching phrase in string or each list
element or
with "v", returns all but the matching phrase in string or
on any matching list element)
For example:
print script("show spacegroup all").split().find("Hall
symbol:").find("primitive","v")
Hall symbol: P 1
Hall symbol: -P 1
...
print script("show spacegroup all").split().find("Hall symbol:")
.find("primitive","v").find("Hall symbol: ","vm")
P 1
-P 1
P 2y
...
More examples are at
http://chemapps.stolaf.edu/jmol/docs/examples-11/new.htm
A few bug fixes:
--Hall lattice operation (SHELX only) could place atoms in unexpected unit
cell
--unitCell normalization error could miss some atoms in multi-unit cell
visualizations
--possible exception when writing large image with translucency due to
caught memory overflow leaving plotting buffer null
Bob
--
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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