Code for Isosurfaces: Summary
- From: <WANG
\\at// IRBM.IT>
- Subject: Code for Isosurfaces: Summary
- Date: Thu, 9 Feb 1995 22:50:47 +0100 (WET)
Dear all,
I would like to thank those who responded my request, those donating
their codes and the volunteers coordinating the ftp sites.
Below are the replies(ordered by time) might be interesting to you too.
Ciao,
Bingze Wang
e-mail: wang \\at// irbm.it
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My original message:
>Could someone tell me where I may find the source code for converting
>numbers at 3-D grids into isosurfaces ? We do have a commercial
>package which can nicely do part of the job but not all. Thank you
>for your information.
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From: "Joe Leonard" <jle \\at// toyota.wavefun.com>
Date: Mon, 6 Feb 1995 08:38:45 -0800
To: <WANG \\at// IRBM.IT>
Subject: Re: CCL:Code for Isosurfaces
The code you are looking for is called "marching cubes", and there
might be
alternate methods available as well. These codes take 3D grids and determine
the specified isosurface. Marching cubes gets its name from the way it treats
the grid as layers of cubes (at least this is what I remember).
If you are looking at 3D grids surrounding molecules, Spartan can be used
to visualize the data. If you are looking at arbitrary 3D functions,
you probably need a more generalized package. If you have SGI computers,
did they come with Explorer? If so, this kind of visualization system has
what you need...
Joe
----------------------------------------------------------------------
Joe Leonard
Wavefunction Inc.
18401 Von Karman, Suite 370
Irvine, CA 92715 I am a professional...
714-955-2120 do not attempt this at home.
714-955-2118 fax
jle \\at// wavefun.com
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From: mbdtscp <mbdtscp \\at// afs.mcc.ac.uk>
Subject: Re: CCL:Code for Isosurfaces
To: WANG \\at// IRBM.IT (WANG)
Date: Mon, 6 Feb 1995 17:59:07 +0000 (GMT)
Hi,
As far as I know, the papers you want to look at are in the computing
journals such as IEEE Computer Graphics & Applications, and are all
under the titles of "Marching Cube Algorithms". I've had a look at the
basic algortihms and as a result, have avoided the problem by using commercial
offerings such as the AVS module called "Isosurface"
Good luck
Chris
________________________________________________________________________
Chris Parkinson.
Theoretical Chemistry Group
Department of Chemistry,
Victoria University of Manchester,
Manchester.
M13 9PL.
E-Mail: Christopher.Parkinson \\at// man.ac.uk
Tel: 061-275-4686
Fax: 061-275-4734
______________________________________________________________________
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Date: Mon, 6 Feb 1995 13:56:22 -0500
From: Tom Pollard <pollard \\at// chem.columbia.edu>
To: WANG \\at// IRBM.IT
Subject: Re: Code for Isosurfaces
The freely available program PSI88 could be adapted to do this, if it
doesn't do it already. This is Severance and Jorgensen's code to plot
constant-amplitude surfaces of molecular orbitals from ab initio
calculations. As I use it, PSI88 consists of three programs: PSI1,
which calculates the wavefunction amplitude on a grid (given its
description as a sum of standard basis functions), PSICON, which
calculates contours for a specified amplitude level, and PSPLOT, which
generates the final plot as a PostScript file (the PSI88 package
includes source code for plot creation under GKS and on HP plotters, as
well.)
It ought to be easy to create, yourself, the 3-D data expected by
PSICON and thus use PSICON and PSPLOT to get isosurfaces for any 3D
data set. The source code for PSI88 is available on the CompChemList
archives, but if you can't find it there I can always send you my own
copy.)
If you find a more direct solution to your problem, I'd appreciate
it if you could post a summary to the Comp Chem list.
Hope this helps,
Cheers,
Tom
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W. Thomas Pollard Department of Chemistry
pollard \\at// cucbs.chem.columbia.edu Columbia University
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Date: Mon, 6 Feb 1995 15:18:02 -0500
From: Pat Kerr <pkerr \\at// cabsparc.larc.nasa.gov>
To: wang \\at// irbm.it
Cc: pkerr \\at// cabsparc.larc.nasa.gov
Bingze,
I received a forwarded copy of your mail requesting information about
viewing or making isosurfaces from 3-D grids. I work in the Geometry
Lab at NASA/Langley Research Center where we are developing several
surface modeling and grid generation tools. With more informatio, I
may be able to provide software to help you out.
Pat Kerr
p.a.kerr \\at// larc.nasa.gov
804-864-5782
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From: Dongchul Lim <lim \\at// rani.chem.yale.edu>
Full-Name: Dongchul Lim
Subject: Re: CCL:Code for Isosurfaces
To: WANG \\at// IRBM.IT
Date: Mon, 6 Feb 95 15:20:01 EST
ISOVIS is available from zaphod.ncsa.uiuc.edu.
-D.Lim
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Date: Mon, 6 Feb 1995 17:59:00 -0800
To: <WANG \\at// IRBM.IT>
From: WallyR \\at// netcom.netcom.com (Walter E. Reiher III)
Subject: Re: CCL:Code for Isosurfaces
I'm interested in this subject, also. Would you please send me a summary
of your results? Thank you.
BTW, what commercial package are you referring to? I believe that a
non-commercial MO plotting package, PSI88, is supposed to be able to
generate electron density isosurfaces, but it starts with a wavefunction
and basis functions. Crystallographic packages, such as FRODO, do more
general 3D contouring, I believe beginning with 3D grids.
Wally
Walter E. Reiher III, Ph.D. WallyR \\at// netcom.com
Consultant in Computational Chemistry
P.O. Box 61056 voice 408-720-0240
Sunnyvale, CA 94088 fax 408-720-0378
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Date: Tue, 7 Feb 95 08:10:38 +0100
From: jpleiss \\at// tebio1.biologie.uni-stuttgart.de (Juergen Pleiss)
To: <WANG \\at// IRBM.IT>
Subject: Re: CCL:Code for Isosurfaces
Could you please send me information on that topic - we are interested in
such a program, too.
Thank you for your support,
Juergen Pleiss
Dr.Juergen Pleiss
Institute of Technical Biochemistry
University of Stuttgart Email:jpleiss \\at// tebio1.biologie.uni-stuttgart.de
Allmandring 31 Phone:(+49)-711-685-3198
D-70569 Stuttgart, Germany Fax: (+49)-711-685-3196
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From: Pedro A M Vazquez <vazquez \\at// iqm.unicamp.br>
Subject: CCL:Code for Isosurfaces
To: CHEMISTRY \\at// ccl.net
Date: Mon, 6 Feb 1995 22:54:39 -0200 (EDT)
Hello
Look for Isovis and XDataSlice in ftp.ncsa.uiuc.edu:/Unix
Pedro
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Date: Thu, 9 Feb 1995 12:44:12 +0500
From: gadre \\at// unipune.ernet.in (Faculty)
To: wang \\at// irbm.it
Dear Dr. Wang :
WE do have a isosurface generator and corresponding
graphics visualization package which has many other
utilities too. This is available on PC486 svga as well as
HP 9000/715 platforms. Please let us know your interests
in buying it...........................Professor Shridhar R. Gadre
8.2.1995.
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========= That's all and thanks ==================================
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