Bugs item #3530808, was opened at 2012-05-30 06:38 Message generated for change (Tracker Item Submitted) made by mbanck You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=835077&aid=3530808&group_id=165310
Please note that this message will contain a full copy of the comment thread, including the initial issue submission, for this request, not just the latest update. Category: Interface Group: v 1.1.0 Status: Open Resolution: None Priority: 2 Private: No Submitted By: Michael Banck (mbanck) Assigned to: Nobody/Anonymous (nobody) Summary: Cosmetic problems with Orbitals side-pane Initial Comment: 1. At least for me, LUMO+<two digits> is two broad for the default width of the "Orbtial" column, so only "LUMO..." gets displayed. Making it slightly wider would fix that 2. Why is the numbering this way? I would expect the HOMO orbitals to be + and the LUMO -, i.e. HOMO+1, HOMO+2, LUMO-1, LUMO-2 and so on. 3. The "Limit orbital precalculation" value does not seem make a difference and/or is erratic - I always get the orbitals up to LUMO+4 precalculated. In fact, the value only seems to get taken into account after restarting Avogadro - if I change it, change e.g. the "Isosurface Value" and do "Recalculate all", it calculates only the number of orbitals as selected on startup. Further, an odd number does not make difference, it just uses the next lowest even number. I think it might be more intuitive to just calculate X HOMO and LUMO orbitals, so if the user selects "5", 10 orbitals overall get calculated. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=835077&aid=3530808&group_id=165310 ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ Avogadro-devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/avogadro-devel
