Just uploaded, 10.9.52 introduces several new features, all discussed in
http://www.stolaf.edu/academics/chemapps/jmol/docs
data "label"......end "label";
------------------------------
The data command allows for introduction of text-based data into Jmol.
This first word of the label indicates the type. Any "type" can be
introduced,
but "model xxx" specifically indicates that the data represent a model
and should
be loaded inline. To come: data relavent to crystallography, colors,
what else?
show data; getProperty dataInfo
-------------------------------
The show data and getProperty dataInfo commands allow for retrieval of
data of a given type.
select symop=n
--------------
The new atom property SYMOP allows selection of atoms based on which
symmetry operation generated that particular atom. Applies only to files
loaded using the
{i j k} crystallographic symmetry generation scheme. Note that some
atoms may be generated by more than one operation, so
select symop<3 and symop>3
may return a number of atoms.
select specialPosition
----------------------
This selects for all atoms generated from the base set of atoms (x,y,z)
by more than one symmetry operation. (I think that's the definition of
special positions; I could be wrong about that.)
load "filename" {i j k} spacegroup "name"
-----------------------------------------
OK, I guess this was in 10.x.51, but here it is anyway. This allows
specification of a Hall or Hermann-Mauguin symbol or international table
number that will override whatever designation might be in the file.
Note that you can leave the filename as empty quotes "" to just reload
the same file with different symmetry.
And if using the applet, you can use jmolScriptWait() for this and
surround it by jmolSaveOrientation(1) and jmolRestoreOrientation(1,0) to
instantly return to the current view.
load "filename" {-1 -1 -1}
--------------------------
(negative numbers in the lattice term) This forces the reading of the
symmetry from the name, not the symmetry operators listed in the file.
This will probably get changed to something like
load "filename {1 1 1} ignoreOperators
in the future.
Bob
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