Dear Rob,
Why do I get this ? when I use something like that
jmolScript('showSelections TRUE; select none; label on ; set picking on; set
picking DISTANCE; set picking SELECT atom;');
jmolScript("measure ON; set measurements ON; set showMeasurements ON; set
measurements " + getbyID('measureDist').value + "; set picking MEASURE
DISTANCE; set MeasureCallback 'measuramentCallback'; ;");
jmolScript('set defaultDistanceLabel "%a1 -- %a2 distance = %.5VALUE');
function measuramentCallback(a, b, c , d, e ){
setValuebyID("textMeasure", b);
}
Distance O/1 #8 - Fe/1 #1 : 1.9456692
1.95 Å ??
I would like to see 1.9456692 or something similar in my text box textMeasure?
How come ?
Thanks, Piero
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Please consider the environment before printing this e-mail.
Pieremanuele Canepa
Room 104
Functional Material Group
School of Physical Sciences, Ingram Building,
University of Kent, Canterbury, Kent,
CT2 7NH
United Kingdom
e-mail: pc...@kent.ac.uk
mobile: +44 (0) 7772-9756456
-----------------------------------------------------------
________________________________________
From: Robert Hanson [hans...@stolaf.edu]
Sent: Tuesday, September 21, 2010 4:47 PM
To: jmol-users@lists.sourceforge.net
Subject: Re: [Jmol-users] decimal places
1) -- measurement labels:
I'm pretty sure
set defaultDistanceLabel "%.5VALUE %UNITS"
would report that value to five decimal places.
2) -- manipulating or working with fractional coordinates -- lots of options
there:
print {*}.fz.all
print {*}.label("%8.5[fxyz]")
{atomno=3}.fx = 1
{*}.fx = 0 # flatten the whole model!
{atomno=3}.fxyz = {0.5 0.5 0.5}
Do a search for "fractional" in the documentation and you will find all sorts
of things like this, I think.
Bob
On Tue, Sep 21, 2010 at 10:37 AM, P.Canepa
<pc...@kent.ac.uk<mailto:pc...@kent.ac.uk>> wrote:
1) Yes I came across this command before but this just but I didn't use it
because it just increment the number of 0 and doesn't add anything more than
that? is there any keyword to make the measure more accurate?
2) if I have my fractional coordinates and I want to operate just on one of
these how can i Do ? let say I want to alternate all my fZ in one shot ?
Thanks, Piero
--
Please consider the environment before printing this e-mail.
Pieremanuele Canepa
Room 104
Functional Material Group
School of Physical Sciences, Ingram Building,
University of Kent, Canterbury, Kent,
CT2 7NH
United Kingdom
e-mail: pc...@kent.ac.uk<mailto:pc...@kent.ac.uk>
mobile: +44 (0) 7772-9756456
-----------------------------------------------------------
________________________________________
From: Robert Hanson [hans...@stolaf.edu<mailto:hans...@stolaf.edu>]
Sent: Tuesday, September 21, 2010 4:14 PM
To: jmol-users@lists.sourceforge.net<mailto:jmol-users@lists.sourceforge.net>
Subject: Re: [Jmol-users] decimal places
set defaultDistanceLabel "format"
Sets the format of the labels for distance
measurements<http://chemapps.stolaf.edu/jmol/docs/?ver=12.0#measure>.
set defaultAngleLabel "format"
Same as for defaultDistanceLabel, but for angles.
set defaultTorsionLabel "format"
Same as for defaultDistanceLabel, but for torsions.
Also:
http://chemapps.stolaf.edu/jmol/docs/?ver=12.0#measure
That section describes the format itself:
measure "n:labelFormat"
Changes all previously defined measurement labels of a given type (n = 2, 3, or
4) to the indicated format. The default label is "%VALUE %UNITS" for all types.
Also available is %#(percent number-sign), which gives the 1-based number of
the measurement. Atom information can be included as for
labels<http://chemapps.stolaf.edu/jmol/docs/?ver=12.0#label>, adding 1 or 2 to
the format code to indicate which atom. So, for example, set
defaultDistanceLabel "%a1 -- %a2 distance = %0.0VALUE" delivers the two atom
names along with the value of the measurement rounded to the nearest integer
with no units indicated.
On Tue, Sep 21, 2010 at 9:32 AM, P.Canepa
<pc...@kent.ac.uk<mailto:pc...@kent.ac.uk><mailto:pc...@kent.ac.uk<mailto:pc...@kent.ac.uk>>>
wrote:
Thanks
but how they act on the measure ? should I put something like measure.label[] ?
--
Please consider the environment before printing this e-mail.
Pieremanuele Canepa
Room 104
Functional Material Group
School of Physical Sciences, Ingram Building,
University of Kent, Canterbury, Kent,
CT2 7NH
United Kingdom
e-mail:
pc...@kent.ac.uk<mailto:pc...@kent.ac.uk><mailto:pc...@kent.ac.uk<mailto:pc...@kent.ac.uk>>
mobile: +44 (0) 7772-9756456
-----------------------------------------------------------
________________________________________
From: Robert Hanson
[hans...@stolaf.edu<mailto:hans...@stolaf.edu><mailto:hans...@stolaf.edu<mailto:hans...@stolaf.edu>>]
Sent: Tuesday, September 21, 2010 1:32 PM
To:
jmol-users@lists.sourceforge.net<mailto:jmol-users@lists.sourceforge.net><mailto:jmol-users@lists.sourceforge.net<mailto:jmol-users@lists.sourceforge.net>>
Subject: Re: [Jmol-users] decimal places
label %8.5x
label %8.5[partialCharge]
all the following are meaningful -- check LABEL in the documentation (which I
just revised, since it didn't do a good job of describing this):
%x.y
%-x.y
%x.-y
%-x.-y
Bob
On Tue, Sep 21, 2010 at 4:31 AM, P.Canepa
<pc...@kent.ac.uk<mailto:pc...@kent.ac.uk><mailto:pc...@kent.ac.uk<mailto:pc...@kent.ac.uk>><mailto:pc...@kent.ac.uk<mailto:pc...@kent.ac.uk><mailto:pc...@kent.ac.uk<mailto:pc...@kent.ac.uk>>>>
wrote:
Dear all,
do you know how to set the number of decimal places when I set : set picking
MEASURE DISTANCE or ANGLE etc ?
should this command be followed by this ? label [%.5x] ?
Thanks, Piero
--
Please consider the environment before printing this e-mail.
Pieremanuele Canepa
Room 104
Functional Material Group
School of Physical Sciences, Ingram Building,
University of Kent, Canterbury, Kent,
CT2 7NH
United Kingdom
e-mail:
pc...@kent.ac.uk<mailto:pc...@kent.ac.uk><mailto:pc...@kent.ac.uk<mailto:pc...@kent.ac.uk>><mailto:pc...@kent.ac.uk<mailto:pc...@kent.ac.uk><mailto:pc...@kent.ac.uk<mailto:pc...@kent.ac.uk>>>
mobile: +44 (0) 7772-9756456
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If nature does not answer first what we want,
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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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and start using them to simplify application deployment and
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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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and start using them to simplify application deployment and
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