Re: [Jmol-users] Bugs that HIDE DOTS inappropriately

2006-08-24 Thread hansonr
The dots not changing color is certainly a bug that will be fixed in
10.9.47 (later today).

As for the action of restrict, this is intentional. (That is, a feature,
not a bug.) Let's discuss what we really mean by dots. Here's the deal:

Note that dots do not simply surround an atom. They take into account
neighboring atoms. Thus, unlike spacefill, dots are not just displayed,
they are the result of a rather complex calculation -- essentially the
solvent-accessible-surface calculation. (They are not quite the
solvent-accessible surface, because they do not take into account all the
other atoms around the selected set. isosurface sasurface takes this
into account, but dots does not. In fact, select *;dots +1.2 IS the
solvent-accessible surface.)

(Oh, I do so hate restrict!)

I'll look into whether restrict could properly restrict to part of the dot
surface, but the thinking on the part of Miguel and me up until now is
that since dots depend upon neighbors, and restrict changes neighborhoods,
dots should be completely removed if a restrict command is given.

The basic problem is that the following two will be different (which might
be OK):

select *;
dots on;
restrict (atomno  10);
# this would be a partial surface, like the action of sasurface?

restrict (atomno  10);
dots on;
# this would be a continous surface around those atoms.


Bob


 First, any restrict command (including restrict not none and restrict
 all, which do not affect any renderings that I know of except dots) hides
 ALL dots. It seems to me that using restrict to hide a subset of atoms
 should not hide ALL dots -- it should hide dots only for the set hidden --
 just as it does for spacefill, etc.

 Second, dots off hides ALL dots, even when preceded with select none.

 Working around these bugs in FirstGlance in Jmol has required adding a lot
 of messy javascript. It would be great to have them fixed!

 Thanks, -Eric


 
 Eric Martz, Professor Emeritus, Dept Microbiology
 University of Massachusetts, Amherst MA US
 http://www.umass.edu/molvis/martz


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[Jmol-users] Bugs that HIDE DOTS inappropriately

2006-08-23 Thread Eric Martz
There appear to me to be bugs that hide dots inappropriately with 
restrict and dots off commands. These bugs are present in 10.2.0 and 
10.x.46d. If those in the know agree that these are bugs, I'll submit this 
as a bug fix request.

Jmol, to its credit and unlike Chime, can add dots to newly selected atoms 
after some dots are already displayed, and even color them differently. For 
example, for 1d66, in 10.2.0,

restrict none
select :a
dots
color dots green
# now there are green dots for chain A
select :b
dots
# now CPK-colored dots have been added for chain B

There appear to me to be two bugs in both versions.
[In 10.x.46d there is a new bug: color dots green no longer works.]

First, any restrict command (including restrict not none and restrict 
all, which do not affect any renderings that I know of except dots) hides 
ALL dots. It seems to me that using restrict to hide a subset of atoms 
should not hide ALL dots -- it should hide dots only for the set hidden -- 
just as it does for spacefill, etc.

Second, dots off hides ALL dots, even when preceded with select none.

Working around these bugs in FirstGlance in Jmol has required adding a lot 
of messy javascript. It would be great to have them fixed!

Thanks, -Eric



Eric Martz, Professor Emeritus, Dept Microbiology
University of Massachusetts, Amherst MA US
http://www.umass.edu/molvis/martz


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