Re: [Jmol-users] molecular orbital linear combinations

2011-02-10 Thread Robert Hanson
I'll check out the slider business -- does anyone know of a simple slider widget that works universally? On Wed, Feb 9, 2011 at 12:43 PM, Shore, Jay jay.sh...@sdstate.edu wrote: It is very cool. I like it a lot – thank you for developing it. Interestingly, on my MacBook (10.6.6) the slider

Re: [Jmol-users] molecular orbital linear combinations

2011-02-10 Thread Michael Evans
Bob—a bit of a learning curve, but the jQuery UI Slider is phenomenal: http://jqueryui.com/demos/slider/ Cheers, Mike On Thu, Feb 10, 2011 at 10:00 AM, Robert Hanson hans...@stolaf.edu wrote: I'll check out the slider business -- does anyone know of a simple slider widget that works

[Jmol-users] Bug: nitrogen unrecognized as protein

2011-02-10 Thread Eric Martz
Dear Bob, Each of the 4 chains in 1hjx ends with a residue, Thr383, for which only a single atom, the main chain nitrogen, has coordinates. Jmol (including 12.0.31) fails to recognize this atom as protein, despite it being within group THR. restrict not (protein, nucleic, hetero) should

[Jmol-users] Does anybody remember if the cut-off syntax for isosurface changed between 11.8 and 12.0?

2011-02-10 Thread Jonathan Gutow
I am in the midst of processing internal grant proposals so haven't got time to dig. Does anybody remember if the cut-off syntax for isosurface changed between 11.8 and 12.0? The reason I ask is that some of my old web pages that use the isosurface command to display surfaces from .cube

Re: [Jmol-users] Bug: nitrogen unrecognized as protein

2011-02-10 Thread Angel Herráez
Part of the problem there may be that, as far as I understand, Jmol algorithm for protein is more complex than identifying amino acid residues by name (that's what amino does). I think I read about the algorithm inside the source of JmolConstants.java I do not mean to defend that every atom

Re: [Jmol-users] Does anybody remember if the cut-off syntax for isosurface changed between 11.8 and 12.0?

2011-02-10 Thread Robert Hanson
show me the syntax. Shouldn't be a problem. So that's a bug. On Thu, Feb 10, 2011 at 11:14 AM, Jonathan Gutow gu...@uwosh.edu wrote: I am in the midst of processing internal grant proposals so haven't got time to dig. Does anybody remember if the cut-off syntax for isosurface changed between

Re: [Jmol-users] Bug: nitrogen unrecognized as protein

2011-02-10 Thread Robert Hanson
Years ago Jmol did not have a way of adapting to bizarre structures as well as it does today, and the PDB database was littered with bizarre structures. It's not a bug; Jmol requires an alpha carbon, not a nitrogen to define a protein. If you can find a number of additional structures in the PDB

Re: [Jmol-users] {*.?H??}.element=1 broken in Jmol 12.0.30

2011-02-10 Thread Robert Hanson
Oliver, try http://chemapps.stolaf.edu/jmol/docs/examples-12/Jmol-12.zip Should be fixed there. Also found an error in that routine relating to labels. version=12.1.35_dev version=12.0.32_dev # bug fix: {xxx}.label = xxx does not allow saving state # bug fix: {xxx}.element = B only assigns B to

Re: [Jmol-users] {*.?H??}.element=1 broken in Jmol 12.0.30

2011-02-10 Thread Oliver Stueker
Hi Bob Thank you, I'm happy to confirm that this problem is now fixed. Oliver On Thu, Feb 10, 2011 at 11:25, Robert Hanson hans...@stolaf.edu wrote: Oliver, try http://chemapps.stolaf.edu/jmol/docs/examples-12/Jmol-12.zip Should be fixed there. Also found an error in that routine relating to

Re: [Jmol-users] Bug: nitrogen unrecognized as protein

2011-02-10 Thread Thomas Stout
chiming in from the sidelines: I agree with Bob... The bug here is that PDB structure! -Tom On Thu, Feb 10, 2011 at 10:14 AM, Robert Hanson hans...@stolaf.edu wrote: Years ago Jmol did not have a way of adapting to bizarre structures as well as it does today, and the PDB database was littered

Re: [Jmol-users] Bug: nitrogen unrecognized as protein

2011-02-10 Thread Angel Herráez
Maybe this: select amino and not protein # will pick those anomalous atoms select protein,amino # will pick all protein atoms -- The ultimate all-in-one performance toolkit: Intel(R) Parallel Studio XE: Pinpoint

[Jmol-users] embedded jmolscript not processed when Jmol-Application loads molecule from command line

2011-02-10 Thread Oliver Stueker
Hi, Though I mentioned to this issue before, it's probably better to start a new thread for this: When I load a molecule with an embedded jmolscript to the Jmol-application directly via the command line, the embedded script is not executed. for example: I take caffeine.xyz from

Re: [Jmol-users] embedded jmolscript not processed when Jmol-Application loads molecule from command line

2011-02-10 Thread Robert Hanson
Not intended; just never tested. version=12.1.35_dev version=12.0.30_dev # bug fix: application with file name does not run jmolscript: embedded scripts see http://chemapps.stolaf.edu/jmol/docs/examples-12/Jmol-12.zip On Thu, Feb 10, 2011 at 2:56 PM, Oliver Stueker

Re: [Jmol-users] embedded jmolscript not processed when Jmol-Application loads molecule from command line

2011-02-10 Thread Oliver Stueker
Hi Bob, It works great now! Thanks, Oliver (btw.: How was your presentation in Redmond? ) On Thu, Feb 10, 2011 at 14:50, Robert Hanson hans...@stolaf.edu wrote: Not intended; just never tested. version=12.1.35_dev version=12.0.30_dev # bug fix: application with file name does not run

Re: [Jmol-users] embedded jmolscript not processed when Jmol-Application loads molecule from command line

2011-02-10 Thread Robert Hanson
The presentation at Microsoft Research went without a hitch. http://prezi.com/khaylnfjmbls/jmol-icsti/ This was quite a diverse group, and there were many good questions. On Thu, Feb 10, 2011 at 4:14 PM, Oliver Stueker revilo2...@users.sourceforge.net wrote: Hi Bob, It works great now!