I am completely swamped with other responsibilities ... I apologize. Bob wrote:
> So, for example, when you say "atomno=3", if there > are 25 models, 25 atoms will be selected. Correct. > And then, after that, when you say, > "within(3.0, atomno=3)", then that original set is expanded based proximity. That proximity calculation COULD be checking only pairs of atoms in the same model, but it isn't. If this description of the behavior is correct, then I think that it is a bug. > Personally, I think it should > at least be an option. I don't think it is an option, I think it is a bug. > All the other "within" options (group, chain, > model, molecule, etc.) all work only within the same model > because those constructs are within a model. > > The more I think about it, the more I think the default should be "and within the same model." The current situation is just too weird. I agree. Nico wrote: > > The implementation is probably really very simple, with one line > modification. > In Eval.withinDistance(), replacing: > AtomIterator iterWithin = frame.getWithinAnyModelIterator(atom, distance); > by > AtomIterator iterWithin = frame.getWithinModelIterator(atom, distance); In my opinion, this is the correct solution and the correct behavior. Miguel ------------------------------------------------------- Using Tomcat but need to do more? Need to support web services, security? Get stuff done quickly with pre-integrated technology to make your job easier Download IBM WebSphere Application Server v.1.0.1 based on Apache Geronimo http://sel.as-us.falkag.net/sel?cmd=lnk&kid0709&bid&3057&dat1642 _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
