[note: this message relates to the experimental prototype "Jmol 10.x" not
the public release Jmol 10.2. See
http://www.stolaf.edu/people/hansonr/jmol/test/proto/new.htm for details.]
This syntax is possible in the prototype only. In 10.2 you can only
measure [atomno] [atomno] [atomno] [atomno]
where there are from 2 to 4 [atomno]s, each an integer.
In 10.x, the measuring and selecting capability is greatly expanded:
e.g.
measure 1.0 20.0 (atomno=1 and model=1) (atomono=30 and model=1)
# measures the distance between these two atoms, provided it is between 1 and 20
angstroms.
Note that (as of yesterday) this works, too, now, because it is specific enough
to be obvious what is intended:
measure 1.0 20.0 (atomno=1 and model=1) (atomono=30 and model=3)
# measures the distance between these two atoms, provided it is between 1 and 20
angstroms.
measure all (atomno=1) (atomno=2)
# when there are multiple models, this will measure all atom 1-2 distances at
once.
measure all 1.1 1.5 (carbon) (oxygen)
# measures all carbon-oxygen distances between 1.1 and 1.5 angstroms
measure all 110.0 120.0 (carbon) (nitrogen) (hydrogen)
# measures all angles fitting this specification (note: right now no connection
check is being done)
select atomno=3 and model<3
# just what it says
select molecule=1
# first molecule [i.e. covalently bonded set] (in all models)
select model<3 and molecule<3
# first 2 molecules in the first two models
select within(molecule,iron)
# just what it says
connect (atomno<3 and model<3) (atomno>3)
# just what it says -- connect is only within models, so only one specification
is necessary there.
etc.
Bob
Angel Herraez wrote:
El 25 May 2006 a las 12:15, Aidan Heerdegen escribió:
I use syntax like this:
measure 1.0 20.0 (atomno=1 and model=1) (atomono=30 and model=1)
As far as I know, you cannot use
model=1
for selection. The syntax is
/1
hence
measure 1.0 20.0 (atomno=1 and */1) (atomno=30 and */1)
or
measure 1.0 20.0 ((atomno=1, atomno=30) and */1)
or have I missed something?
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Robert M. Hanson, [EMAIL PROTECTED], 507-646-3107
Professor of Chemistry, St. Olaf College
1520 St. Olaf Ave., Northfield, MN 55057
mailto:[EMAIL PROTECTED]
http://www.stolaf.edu/people/hansonr
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