OK, the next version of Jmol (11.3.53) reads Xplor ASCII format electron density maps for isosurface creation and for mapping. (Object-oriented programming works! The whole thing is only about 100 lines of code.)
Here's my question: How do you use this sort of data? Do you create an isosurface from it and visualize it directly? Do you use it to map color onto another surface? Do people do both? Usually one, usually the other? The reason I ask is that the sample file I found had a 132x132x96 grid, and that was just way too much for Jmol. But there may be a general solution to large data sets that will work. It will be an interesting challenge to stream this data set and see if we can compress it into JVXL format on the fly. I think I know how to do that, but it's not a simple afternoon project, not like writing that reader. Angel Herraez wrote: >On 6 Dec 2007 at 1:22, Bob Hanson wrote: > > > >>I have a little XPLOR ascii-format electron density map reader worked >>out. Can someone send me a few files? >>I need a molecular coordinate file and the corresponding Xplor electron >>density map. >> >> > >I don't work with that, but I found these docs that might help you: > >http://www.ocms.ox.ac.uk/mirrored/xplor/manual/htmlman/node312.html#S >ECTION0015300000000000000 > >http://www.bio.net/hypermail/x-plor/1996-January/000325.html > >http://linkinghub.elsevier.com/retrieve/pii/S0969212605000626 >(the article refers to software at http://www.scripps.edu/~sanner/software ) > > >HTH, > > > >------------------------------------------------------------------------- >SF.Net email is sponsored by: The Future of Linux Business White Paper >from Novell. From the desktop to the data center, Linux is going >mainstream. Let it simplify your IT future. >http://altfarm.mediaplex.com/ad/ck/8857-50307-18918-4 >_______________________________________________ >Jmol-users mailing list >[email protected] >https://lists.sourceforge.net/lists/listinfo/jmol-users > > -- Robert M. Hanson Professor of Chemistry St. Olaf College Northfield, MN http://www.stolaf.edu/people/hansonr 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 ------------------------------------------------------------------------- SF.Net email is sponsored by: The Future of Linux Business White Paper from Novell. From the desktop to the data center, Linux is going mainstream. Let it simplify your IT future. http://altfarm.mediaplex.com/ad/ck/8857-50307-18918-4 _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
