This email summarizes 10.9.74, now available at http://www.stolaf.edu/academics/chemapps/jmol/docs/examples-11
but soon also at the sourceforge site. (1) popup menu I have reworked the pop-up menu. Please feel free to request additional features for that, but the idea is to keep it simple -- there's a console there for anyone wanting to do anything more than simple, standard operations. But clearly we want to have on this the standard operations one might want at the click of a button. Several changes: 1) simpler, more consistent set of colors (basically the standard rainbow) 2) several dynamic menus, including models, molecular orbitals, elements, HETATM groups 3) options that are not applicable are for the most part visible but disabled. The full menu tree can be found at http://www.stolaf.edu/academics/chemapps/jmol/docs/misc/jmolpopup.htm Suggestions welcome. Tell me if I went too far changing this. I have another idea -- attaching the pop-up menu to the console as a regular drop-down menu. Would that be a good idea? How you do that, I don't know. (2) crystallographic planes Miller indices hkl {h k l} now moves with the unitcell. So if you say load myfile.cif {3 3 3};unitcell {1 1 1}; restrict cell=666 then you can say isosurface hkl {1 1 1} and see a nice plane through your model. There's probably more to consider here -- we'll have to see how this goes. I also added select unitcell which is interesting, because then you can, for example do: unitcell {.5 .5 .5} restrict unitcell which moves the unitcell to a new origin and then restricts the display to that group of atoms. (3) set formalCharge Chime had set formalCharge x.xx and Jmol was all set up for it, but it was never implemented. I have implemented that now in Jmol. It allows you to use spacefill ionic or isosurface ionic even for data sets that don't have charges listed. So, for example, you might say: select _O; set formalCharge -2; select _Na; set formalCharge 1; select _Mg; set formalCharge 2; spacefill ionic labels "%C" isosurface plane z=2 ionic molecular etc. Bob ------------------------------------------------------------------------- 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 Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
