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Re: Molecular models and contour maps [message #31627 is a reply to message #31584]

Mon, 29 July 2002 22:08

Mark Hadfield
Messages: 783
Registered: May 1995

Senior Member

From: "Rick Matthews" <matthews@wfu.edu>

> 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.

IDL can certainly do this.

The IDL Object Graphics system is (for the most part) a collection of
building blocks with which you can build visualisations. You have to
assemble the building blocks yourself. This is simple in principle but
there are a lot of details to learn and you will encounter a few
surprises.

> I have not found visualization routines to generate 3-d displays of
> the balls for atoms or sticks connecting them. Is there a
> straightforward way to do this?

Routine MESH_OBJ generates data describing a simple shape like a ball
or a cylinder. You pass the data to an IDLgrPolygon object to display the
shape. You then mount the IDLgrPolygons in IDLgrModel objects to
translate, scale & rotate them. You can use XOBJVIEW to display the
collection of IDLgrModels.

I suggest you search the group archives at http://groups.google.co/m
for a thread earlier this month entitled "Plotting on a sphere". While
you're at it, try a search for "mesh_obj".

> If I succeed in 1, is there a way to display planar contour maps in
> the image?

The IDLgrContour object implements planar (or non-planar) contour-map
objects.

---
Mark Hadfield "Ka puwaha te tai nei, Hoea tatou"
m.hadfield@niwa.co.nz
National Institute for Water and Atmospheric Research (NIWA)

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[Message index]

		Re: Molecular models and contour maps By: Rick Matthews on Thu, 01 August 2002 13:49
		Re: Molecular models and contour maps By: Rick Matthews on Thu, 01 August 2002 13:47
		Re: Molecular models and contour maps By: Rick Matthews on Thu, 01 August 2002 13:40
		Re: Molecular models and contour maps By: Mark Hadfield on Mon, 29 July 2002 22:08
		Re: Molecular models and contour maps By: Rick Towler on Mon, 29 July 2002 18:05
		Re: Molecular models and contour maps By: David Fanning on Mon, 29 July 2002 12:58

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