VMD-L Mailing List

From: FX (fxcoudert_at_gmail.com)
Date: Thu Jul 17 2008 - 06:19:09 CDT

Hi Axel,

> there are a few
> constructs that are legal c++ code, but don't work so well across
> platforms. i keep forgetting of those every once in a while, but
> john is a nice guy and always fixes it.

OK. I welcome all comments about legality, portability or style,
because it's actually the first time I write C++ (I started reading
"Thinking in C++" last week).

> when compiling, i see that the variable "j" is not used, but other
> than that is compiles find and works fine and looks pretty cool,
> particularly when using a transparent material on a GLSL capabable
> graphics card. so i wholeheartedly second including this feature.

I also tried it with tachyon and povray rendering, and it does indeed
look quite nice when it's transparent.

> the one possible improvement that i am seeing (and i've been
> suggesting
> something similar for dynamic bonds as well for quite a while now)
> would
> be to have _two_ selections. one for the center and one for the
> "neigbors". but i would expect that to matter only in very rare
> cases, e.g. when the corner atoms are actually small molecules
> (h2o, nh3)
> and yon only want the "center" of the molecule be used. which is true
> for the specific system i was testing, but even then with a careful
> choice of the cutoff radius it does the right thing.

I think in theory it would be the most useful thing to do. I actually
contemplated it, but it looked to me like the "selection" code is too
far from the place where drawing happens for this to be easy to
implement. (Now, I really am new to the codebase, so that opinion is
not worth a lot, of course.)

> nobody has asked me to sign over something so far. i implicitly assume
> that i'm assigning ownership to UIUC (see license), but it is not like
> you are submitting something to a "political" project like the
> GCC. ;-)

Yep, it's amazing how political the development of GCC can be at
times (and not only the paperwork).

FX 

-- 
François-Xavier Coudert
http://www.homepages.ucl.ac.uk/~uccafco/