From: P.Canepa <pc...@ke...> - 2010-09-22 13:33:01
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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 -- 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...@ke... mobile: +44 (0) 7772-9756456 ----------------------------------------------------------- ________________________________________ From: Robert Hanson [ha...@st...] Sent: Tuesday, September 21, 2010 4:47 PM To: jmo...@li... 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...@ke...<mailto:pc...@ke...>> 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...@ke...<mailto:pc...@ke...> mobile: +44 (0) 7772-9756456 ----------------------------------------------------------- ________________________________________ From: Robert Hanson [ha...@st...<mailto:ha...@st...>] Sent: Tuesday, September 21, 2010 4:14 PM To: jmo...@li...<mailto:jmo...@li...> 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...@ke...<mailto:pc...@ke...><mailto:pc...@ke...<mailto:pc...@ke...>>> 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...@ke...<mailto:pc...@ke...><mailto:pc...@ke...<mailto:pc...@ke...>> mobile: +44 (0) 7772-9756456 ----------------------------------------------------------- ________________________________________ From: Robert Hanson [ha...@st...<mailto:ha...@st...><mailto:ha...@st...<mailto:ha...@st...>>] Sent: Tuesday, September 21, 2010 1:32 PM To: jmo...@li...<mailto:jmo...@li...><mailto:jmo...@li...<mailto:jmo...@li...>> 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...@ke...<mailto:pc...@ke...><mailto:pc...@ke...<mailto:pc...@ke...>><mailto:pc...@ke...<mailto:pc...@ke...><mailto:pc...@ke...<mailto:pc...@ke...>>>> 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...@ke...<mailto:pc...@ke...><mailto:pc...@ke...<mailto:pc...@ke...>><mailto:pc...@ke...<mailto:pc...@ke...><mailto:pc...@ke...<mailto:pc...@ke...>>> mobile: +44 (0) 7772-9756456 ----------------------------------------------------------- ------------------------------------------------------------------------------ Start uncovering the many advantages of virtual appliances and start using them to simplify application deployment and accelerate your shift to cloud computing. http://p.sf.net/sfu/novell-sfdev2dev _______________________________________________ Jmol-users mailing list Jmo...@li...<mailto:Jmo...@li...><mailto:Jmo...@li...<mailto:Jmo...@li...>><mailto:Jmo...@li...<mailto:Jmo...@li...><mailto:Jmo...@li...<mailto:Jmo...@li...>>> https://lists.sourceforge.net/lists/listinfo/jmol-users -- 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 ------------------------------------------------------------------------------ Start uncovering the many advantages of virtual appliances and start using them to simplify application deployment and accelerate your shift to cloud computing. http://p.sf.net/sfu/novell-sfdev2dev _______________________________________________ Jmol-users mailing list Jmo...@li...<mailto:Jmo...@li...><mailto:Jmo...@li...<mailto:Jmo...@li...>> https://lists.sourceforge.net/lists/listinfo/jmol-users -- 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 ------------------------------------------------------------------------------ Start uncovering the many advantages of virtual appliances and start using them to simplify application deployment and accelerate your shift to cloud computing. http://p.sf.net/sfu/novell-sfdev2dev _______________________________________________ Jmol-users mailing list Jmo...@li...<mailto:Jmo...@li...> https://lists.sourceforge.net/lists/listinfo/jmol-users -- 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 |