Jmol Code

Jmol.___JmolVersion="14.3.7_2014.09.28"

bug fix: Molden reader overlaying MO info and unit cell info

new feature: Molden reader adds [CellAxes] block
-- three vectors -- a, b, c
-- Angstroms assumed; no other option, actually
-- Use 0 0 0 for c to indicate slab
-- example
[CellAxes] (Angs)
2.963407 0.0 0.0
0.0 6.513587 0.0
0.0 0.0 0.0

Jmol.___JmolVersion="14.3.7_2014.09.27"

bug fix: Molden reader overlaying MO info and unit cell info

new feature: Molden reader adds [CellAxes] block
-- three vectors -- a, b, c
-- Angstroms assumed; no other option, actually
-- Use 0 0 0 for c to indicate slab
-- example
[CellAxes] (Angs)
2.963407 0.0 0.0
0.0 6.513587 0.0
0.0 0.0 0.0

Jmol.___JmolVersion="14.3.7_2014.09.27"

bug fix: Molden reader overlaying MO info and unit cell info

new feature: Molden reader adds [CellAxes] block

Jmol.___JmolVersion="14.3.7_2014.09.27"

bug fix: interpretation of space group I41 by name only, without operations,
drops second (centered) C2 axis.

Jmol.___JmolVersion="14.3.7_2014.09.26"

new feature: TOPOS Crystal Graph Data (CGD) file reader

Jmol.___JmolVersion="14.3.7_2014.09.26"

new feature: TOPOS Crystal Graph Data (CGD) file reader

Jmol.___JmolVersion="14.3.7_2014.09.23"

bug fix: Clazz.floatToLong not aliased as Clazz_floatToLong in corebottom2.js/coretop2.js
-- causes CAPTURE command to fail for JSmol/HTML5

new feature: {xxx}.find("MF","CH2O")
-- returns subset of {xxx}
-- first atoms that match formula; not necessarily sequential

Jmol.___JmolVersion="14.3.7_2014.09.23"

new feature: {*}.find("MF", TRUE);
-- calculates EMPIRICAL formula
-- example:
$ load $glucose
$ print {*}.find("MF")
H 12 C 6 O 6
$ print {*}.find("MF",true)
H 2 C 1 O 1

new feature: {cell=555}.find("CellFormula");
-- calculates cell formula for specified unit cell
-- weights interior 1, face 1/2, edge 1/4, vertex 1/8
-- selection should be a single packed unit cell
-- fails with "?" if end result is not integral
-- example:
$ load quartz.cif packed
$ print {*}.find("cellFormula");
O 6 Si 3

new feature: {cell=555}.find("CellFormula", TRUE);
-- calculates empirical cell formula for specified unit cell
-- weights interior 1, face 1/2, edge 1/4, vertex 1/8
-- selection should be a single packed unit cell
-- fails with "?" if end result is not integral
-- example:
$ load quartz.cif packed
$ print {*}.find("cellFormula", true);
O 2 Si 1

new feature: label %O
-- lists all symmetry operators leading to this position (as a string)
-- if more than one operator (contains a comma), this is a special position
-- same as %[symmetry] but just a simple list of operators

Jmol.___JmolVersion="14.3.7_2014.09.23"

new feature: label %O
-- lists all symmetry operators leading to this position (as a string)
-- if more than one operator (contains a comma), this is a special position
-- same as %[symmetry] but just a simple list of operators

Jmol.___JmolVersion="14.3.7_2014.09.22"

FEATURE CHANGE: atoms without vibration will no longer report out as vxyz = {0 0 0} or vx = 0
-- print {atomno=3}.vxyz and {*}.vxyz.all will report -1
instead of {vx vy vz} when atom does not have a vibration
-- print {atomno=3}.vx will report "NaN" (also vy and vz)
-- label %[vxyz] will be blank
-- label %[vx] will be blank (also vy and vz)
-- select vxyz >= 0 will select for atoms with vibrations of any magnitude
-- select vxyz < 0 will select for atoms without vibrations of any magnitude
-- select vx = 0 will NOT select atoms with no vibration vector
-- select vx != 0 will NOT select atoms with no vibration vector
-- select vx = 0 || vx != 0 will select for atoms with vibrations of any magnitude
-- same with modulations and modxyz, modx, mody, modz

FEATURE CHANGE: {xxx}.vxyz = a, where a is an array
-- no longer throws an exception if a[i] is not a point
-- simply does not set that value.
-- allows for v = {*}.vxyz.all; {*}.vxyz = v;