Subject: Code for Isosurfaces: Summary

From: <[email-masked]>
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:  [email-masked]
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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" <[email-masked]>
Date: Mon, 6 Feb 1995 08:38:45 -0800
To: <[email-masked]>
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
[email-masked]

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From: mbdtscp <[email-masked]>
Subject: Re: CCL:Code for Isosurfaces
To: [email-masked] (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: [email-masked]
                               Tel: 061-275-4686
                               Fax: 061-275-4734
______________________________________________________________________

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Date: Mon, 6 Feb 1995 13:56:22 -0500
From: Tom Pollard <[email-masked]>
To: [email-masked]
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

-----------------------------------------------------------------------
W. Thomas Pollard				Department of Chemistry
[email-masked]			Columbia University
-----------------------------------------------------------------------

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Date: Mon, 6 Feb 1995 15:18:02 -0500
From: Pat Kerr <[email-masked]>
To: [email-masked]
Cc: [email-masked]

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
[email-masked]
804-864-5782
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From: Dongchul Lim <[email-masked]>
Full-Name: Dongchul Lim
Subject: Re: CCL:Code for Isosurfaces
To: [email-masked]
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: <[email-masked]>
From: [email-masked] (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.                            [email-masked]
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: [email-masked] (Juergen Pleiss)
To: <[email-masked]>
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:[email-masked]
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 <[email-masked]>
Subject: CCL:Code for Isosurfaces
To: [email-masked]
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: [email-masked] (Faculty)
To: [email-masked]

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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