Jan wrote: >>1. Minimal Enclosing Sphere >>2. Center of the bounding box (aligned with euclidean axes) >> >> > I'm fine with this, but there is a very useful command in RasMol2.7.2.1 > which is > center selected > e.g. in 1hag you would like to focus on chain *:I and rotate around > this chain > http://www.imb-jena.de/cgi-bin/SCOPlnk.exe?CHIME=1&JMOL=1hag > in RasMol you could do > center *:I > or > select *:I > center selected > and now the center is moved to the (I guess) unweighted center of > gravity of the selected chain :I
Jmol currently supports this. But it is currently using using center of the bounding-box, not unweighted CG. > other RasMol2.7.2.1 center commands are > center [250 250 250] I don't think this works in Jmol. > rasmol vector from "center of gravity" I do not understand this > center (<expression>) (translate|center) I do not understand this either. >>3. Center of Mass/Gravity >> >> > I think this is the only one which makes sense by itself > >>4. Average location (Unweighted center of gravity) >> >> > and this was the easiest and therefore most implemented. > Without the aspect of RasMol/Chime compatibility there was no need to > alter Jmol starting centering, but there should be the possibility to > recenter the scene, and my first thought would be that this is done by > using UCoG OK. > 2> center boundbox selected > 3> center mass selected > ? error if an atom type could not be determined? Every atom type is determined. Any atom that cannot be recognized gets turned into element 0 with atomic symbol Xx. It has a mass and a radius. > 4> center [centers] selected The other 'center' is a 'unitcell' Maybe I can do this. But maybe I will need to change it to be two separate commands. set center average|boundbox|mass|unitcell center <atom-expression> Then, the existing center command would work the same way, taking an atom expression. Miguel ------------------------------------------------------- SF.Net is sponsored by: Speed Start Your Linux Apps Now. Build and deploy apps & Web services for Linux with a free DVD software kit from IBM. Click Now! http://ads.osdn.com/?ad_id=1356&alloc_id=3438&op=click _______________________________________________ Jmol-users mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-users
