Re: [Jmol-users] Drawing a circle

Many thanks, Bob, for implementing this feature. I will download the new Jmol version and play with, as soon as possible :-) All the best, Max Bob Hanson wrote: version=11.5.25_dev # new feature draw circle: # # A circle is a 2D object that behaves like a halo, always appearing circular #

Re: [Jmol-users] Automatic generation of multiple bond types

Nick Greeves wrote: > Is there a command which will generate multiple bond types (even just > double would be a start) from a structure that lacks such info e.g. > .xyz ? > It's select {*} // maybe connect aromatic modify calculate aromatic The idea is that aromatic systems are conjugated sys

Re: [Jmol-users] Drawing a circle

version=11.5.25_dev # new feature draw circle: # # A circle is a 2D object that behaves like a halo, always appearing circular # # draw circle {molecule=1}# around specified atoms # draw diameter 2.0 circle {atomno=3} # 2.0 angstroms; scales # draw width 100 circle {_O}[1]

Re: [Jmol-users] Automatic generation of multiple bond types

Hi Nick I've seen Bob's pieces of code than can do that. Basically, you should use "connected" to select adequate atoms. There was somewhere a radical definition file with examples of those definitions. OK, I found it: http://chemapps.stolaf.edu/jmol/docs/misc/groups.txt "connected" is the key

[Jmol-users] Automatic generation of multiple bond types

Is there a command which will generate multiple bond types (even just double would be a start) from a structure that lacks such info e.g. .xyz ? I've looked at Connect Calculate and Set autobond ON but none seem to do the job. connect aromatic auto does the job for aromatic compounds but I'

Re: [Jmol-users] estracting coordinates from the applet

Angel Herraez wrote: >Thanks, Bob > > > >>x = jmolScriptWait("show coord") >> >> > >This, either as it is or "show coord" typed into Jmol console, gives >an error: > coord = > > > brand new -- maybe only in 5.11.24. > > >>x = jmolScriptWait('print {*}.label("%x %y %z")') >>x =

Re: [Jmol-users] estracting coordinates from the applet

Thanks, Bob > x = jmolScriptWait("show coord") This, either as it is or "show coord" typed into Jmol console, gives an error: coord = > x = jmolScriptWait('print {*}.label("%x %y %z")') > x = jmolEvaluate('{*}.label("%x %y %z")') These two work, but that's not all what I need. I did

Re: [Jmol-users] Drawing a circle

Many thanks, Bob, for your answers. I am especially interested in drawing a ring. But I think that, ideally, both possibilities should be made available. (We can readily draw the edges of polyhedra. In a equivalent manner, this would also allow one to draw the ring that delimits a filled-in circl

Re: [Jmol-users] Drawing a circle

Are we talking about a filled-in circle or a ring? Latévi Max LAWSON DAKU wrote: > > > Bob Hanson wrote: > >>Latévi Max LAWSON DAKU wrote: >> >> >> >>>Hello, >>> >>>Is there a (simple) way to draw a circle using Jmol ? >>>I guess there is one but cannot find it (googling or >>>searching the ma

Re: [Jmol-users] Drawing a circle

If we did this it would be based on a center and a "normal" -- a line perpendicular to the circle. It should be possible to do this. The command will be: draw circle {} perp {} {} something like that. Bob Latévi Max LAWSON DAKU wrote: > > > Bob Hanson wrote: > >>Latévi Max LAWS

Re: [Jmol-users] estracting coordinates from the applet

x = jmolScriptWait("show coord")) better: x = jmolScriptWait('print {*}.label("%x %y %z")') best: x = jmolEvaluate('{*}.label("%x %y %z")') or maybe even: xArray = eval(jmolEvaluate('"[" + {*}.label("[%x, %y, %z],") + "]"').replace(/\,\]/,"]")) Angel Herraez wrote: >Hi all > >I want to ex

[Jmol-users] estracting coordinates from the applet

Hi all I want to extract the coordinates data from the applet. "write coords" does that, but only for the app. I am trying "show" coupled with messageCallback, though the only choice I see is "show state", which seems to work but has drawbacks: 1.- I need to activate and deactivate the callback,