Op dinsdag 04 februari 2003 17:59, schreef Miguel: > > Is it possible to extend the capabilities of the Jmol applet to read > > shelx97 files as the version 5 application can? > > It looks like the Jmol-applet.jar has the ShelxReader.class in it! > > We plan to release Jmol version 6 within the next few weeks. > One of the goals of this release is to support more file formats. > > I have not been working on file formats, so I am not sure. But unless > there is some great obstacle, support for this file format will be in this > release. I will check with one of the crystalography people to confirm.
Hi Pat, there were some issues why the next applet (the upcoming 6 version) currently does not have ShelX support, but I'll try to resolve those. > > How about the various measurement capabilities? > > Well, the measurement capabilities *will* be in the next release of the > applet, but they may not be that easy to get to. > > For this release we have put in rather broad support for RasMol/Chime > scripting. Thus, from a script you can create a measurement between atoms > (the RasMol scripting language uses the term "monitor"). > > However, for this release we do *not* plan to have user-interface gestures > which would allow a user to apply measurements interactively with the > mouse. This will need to wait for the next release. > > And it would be nice if > > the measurements could take into account the uncertainties in the > > atomic co-ordinates (this info is available in the shelx file) so Jmol > > could calculate the uncertainties in the geometrical parameters. > > I am not a chemist, let along a crystalographer, so I am not sure I > understand the problem/question. > > Is it the case that you want: > distance 1.523 +/- .05 angstroms > angle 45 +/- 4 degrees > ? I've been discussing this last week, and a future Jmol version will be able to colour atoms based on their B factor, much like it can already colour atoms by it's partial atomic charge. Actual display as those special eliptic atoms (of which I forgot the name) is much more difficult... For that we would need an example algorithm on how to calculate those for 3D display that can still rotate... I do not think that the current developers have the ability to do that... (ofcourse we would welcome such contributions...) > > This > > would be very valuable to chrystallographers like myself especially if > > it were available in the Jmol applet and users of facilities like mine > > could do those calculations over the web!! > > Part of our goal is to make the applet more robust. As we add > functionality we want to enhance both the application and the applet. Indeed. Kind regards, Egon Willighagen ------------------------------------------------------- This SF.NET email is sponsored by: SourceForge Enterprise Edition + IBM + LinuxWorld = Something 2 See! http://www.vasoftware.com _______________________________________________ Jmol-users mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-users
