Re: [Jmol-users] How to select atoms with names ending in '?'

tho...@ccdc.cam.ac.uk wrote: > Hi Rich, > > >>> My input file is a CIF and the presence >>> of >>> a trailing question mark in the atom name indicates a disordered atom, >>> e.g. 'C33?'. >>> >> Is this construct a legal CIF atom_site_label Ian? As far as I am aware >> the CIF dictionary d

Re: [Jmol-users] How to select atoms with names ending in '?'

Hi Rich, >> My input file is a CIF and the presence >> of >> a trailing question mark in the atom name indicates a disordered atom, >> e.g. 'C33?'. > > Is this construct a legal CIF atom_site_label Ian? As far as I am aware > the CIF dictionary doesn't allow for that type of label. Or is this just

Re: [Jmol-users] How to select atoms with names ending in '?'

On Tue, April 14, 2009 3:02 pm, tho...@ccdc.cam.ac.uk wrote: > Hello, > > I'm sure there's a really easy way to do this but as a new Jmol scripter > I'm struggling to see how! I need to write a Jmol script to select all > atoms with names ending in '?'. My input file is a CIF and the presence of >

Re: [Jmol-users] How to select atoms with names ending in '?'

Hello Ian I'm sorry to say that I have no experience with CIF files. That ? character is quite a bad choice. I had a similar problem once with PDB files having * in their atom IDs, and solved it using ? as the wildcard. Not usable for you ;.( Regarding your javascript method, the problem of j

[Jmol-users] How to select atoms with names ending in '?'

Hello, I'm sure there's a really easy way to do this but as a new Jmol scripter I'm struggling to see how! I need to write a Jmol script to select all atoms with names ending in '?'. My input file is a CIF and the presence of a trailing question mark in the atom name indicates a disordered atom, e

Re: [Jmol-users] user defined covalent radius

On 6 Apr 2009 at 20:25, Karol Jarolimek wrote: > I think the "connect {*} {*} delete" command has to be there > otherwise jmol will not update the bonds i.e. bonds do not break. I'm afraid I don't follow this. Which bonds must be broken? I'm still not sure why you need to use the callback, rath

Re: [Jmol-users] user defined covalent radius

(Apologies if you receive duplicated posts; my email server has gone nuts last week) On 6 Apr 2009 at 20:25, Karol Jarolimek wrote: > I think the "connect {*} {*} delete" command has to be there > otherwise jmol will not update the bonds i.e. bonds do not break. I'm afraid I don't follow this.

[Jmol-users] Jamberoo - Java molecular viewer and editor

Hi all I just found an interesting software: Jamberoo (formerly JMolEditor), by Dr. Vladislav Vasilyev, Australia Anyone has had any experience with it? http://sf.anu.edu.au/~vvv900/cct/appl/jmoleditor/index.html It is a viewer and an editor. Uses Java3D. Among other things, it exports to VRML.