Jmol 11.1.28 is ready for inspection at http://www.stolaf.edu/academics/chemapps/jmol/docs/examples-11/new.htm
and will be downloadable from SoureForge soon. Something for everyone in here. Most importantly, 11.1.28 does change three default properties. CHANGED DEFAULT RENDERING FOR MOLECULAR ORBITALS TO: MESH NOFILL FRONTONLY 11.1.28 introduces MUCH improved MESH rendering for surfaces such as molecular orbitals. This is now the default rendering for the MO command. If this is not what you wish, you can go back to the old "opaque" standard using MO FILL NOMESH before or after the command you use to produce the MO. CHANGED BEHAVIOR FOR ISOSURFACE COMMAND WITHOUT ID INDICATED: Previously, if you created an isosurface but did not indicate a name for it, then a new isosurface with a numerically assigned name was created. "isosurface1", "isosurface2", etc. Unfortunately, this makes it way too easy to create a whole bunch of isosurfaces that you don't want and you can't tell are there because they overlay each other. So I considered that a "bug" and fixed it. Now if no ID is indicated, the previous ID is used for all commands that create a new isosurface, thus replacing that isosurface with the new one. This means, for example, that you can check out different parameters without worrying about deleting or naming: isosurface sasurface 0 isosurface sasurface 1.0 isosurface molecular just produces one isosurface, then changes it to different types. CHANGED BEHAVIOR FOR ISOSURFACE DEFAULT COLOR The default isosurface color no longer changes shade among 5 possible shades. That was necessary only because it was easy to mistakenly make multiple isosurfaces that otherwise would look the same. New file support -- MOPAC graphf output (.mgf files) ---------------------------------------------------- Jmol now reads coordinates, charges, and molecular orbitals from openMOPAC calculations. This work was done in coordination with Jimmy Stewart, developer of MOPAC. A new version of MOPAC2007 http://openmopac.net/ is being released simultaneously with Jmol 11.1.28 to support this new file type. New file support -- Fujitsu Sygress (formerly CAChe) reading (.csf files) ------------------------------------------------------------------------- Jmol 11.1.28 adds support for CAChe CSF files with MOPAC (AM1, PM3, etc.), Density Functional, Gaussian, and Extended Huckel molecular orbitals. New MO Command Options ---------------------- mo HOMO [+/- n] mo LUMO [+/- n] allow for easy display of HOMO and LUMO orbitals or orbitals near them. New Isosurface-Related Command Options -------------------------------------- Jmol 11.1.28 makes it easier to see what the IDs of isosurfaces are with the LIST option: draw list isosurface list lcaocartoon list (mo list) -- not particularly useful pmesh list Listing gives id, number of vertices, number of polygons, visibility, and title (usually the command that was given that created this isosurface) New SCRIPT function ------------------- Jmol 11.1.28 adds a = script("some script command") putting output into a from commands such as "show" or "getProperty", for instance. For example: a = script("show symmetry") a = a.lines.find("Spacegroup") message @a New JAVASCRIPT function ----------------------- Jmol 11.1.28 adds a = javascript("some javascript") for getting user input, for example, DURING a script: a = javascript("prompt('Enter a label for carbon atoms')") select carbon label @a New JAVASCRIPT command ----------------------------- Now you can execute JavaScript directly in Jmol: javascript alert("OK") for example. Note that JavaScript evaluation with either of these methods can be disallowed (as, perhaps, for Wikis) using _jmol.noEval = true within the calling page. Bob Hanson ------------------------------------------------------------------------- Take Surveys. Earn Cash. Influence the Future of IT Join SourceForge.net's Techsay panel and you'll get the chance to share your opinions on IT & business topics through brief surveys-and earn cash http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
