| Re: Molecular models and contour maps [message #31584 is a reply to message #31583] |
Thu, 01 August 2002 13:40   |
Rick Matthews
Messages: 9
Registered: May 2002
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Junior Member |
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David Fanning wrote:
> Rick Matthews (matthews@wfu.edu) writes:
>> Newbie question:
> Oh, oh. :-(
>> I want to use IDL for help with 3-D visualization of
>> electron density calculations. I want like IDL to display a ball and
>> stick model of a molecule, with interleaved contour maps of the density
>> surrounding the atoms in planes of my choosing.
<snip>
> Do you mean you are a programming newbie, or an IDL
> newbie?
IDL newbie. 33 years (Oh my, am I that old?) in other
languages.
> If the former, and you don't have any 3D
> graphics or object experience,
I have zero 3-D graphics experience.
> you may be looking
> at quite a project here.
I was afraid of that. However, visualizing 3-D
charge density maps are going to be a recurring need
for my next decade, so it may be worth the investment.
> If it's the latter, and
> you are a proficient C++ programmer, then maybe
> there is some hope ahead.
More in Fortran and a few other languages than C++,
but I think I understand objects well enough if that
is critical. The 3-D experience may be a problem.
> But what you want to do is in no way a trivial
> programming exercise in IDL, I'm afraid. I'm hoping
> Ronn Kling's latest book, due out soon, will shed
> some light on this sort of thing. But you are going
> to have to pretty much build this yourself, I think.
> I'm reasonably sure it can be done with IDL, just not
> as easily as you were probably hoping.
Thanks for the heads up. I have also looked at OpenDX,
where this particular task might be easier, but
1. IDL is closer to the languages I use most, and
2. IDL seems to be better equipped to make movies, which
will be the next step in the project.
I appreciate your help.
Rick
--
Rick Matthews matthews@wfu.edu
Department of Physics http://www.wfu.edu/~matthews
Wake Forest University 336-758-5340 (Voice)
Winston-Salem, NC 27109-7507 336-758-6142 (FAX)
USA
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