From WANG@IRBM.IT Thu Feb 9 22:38:20 1995 Received: from V1.IRBM.IT for WANG@IRBM.IT by www.ccl.net (8.6.9/930601.1506) id VAA07391; Thu, 9 Feb 1995 21:48:34 -0500 From: Date: Thu, 9 Feb 1995 22:50:47 +0100 (WET) To: CHEMISTRY@ccl.net CC: WANG@IRBM.IT Message-Id: <950209225047.2419@IRBM.IT> Subject: Code for Isosurfaces: Summary 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@irbm.it ============================================================================= 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. ============================================================================= From: "Joe Leonard" Date: Mon, 6 Feb 1995 08:38:45 -0800 To: 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@wavefun.com ========================================================================== From: mbdtscp Subject: Re: CCL:Code for Isosurfaces To: WANG@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@man.ac.uk Tel: 061-275-4686 Fax: 061-275-4734 ______________________________________________________________________ ========================================================================== Date: Mon, 6 Feb 1995 13:56:22 -0500 From: Tom Pollard To: WANG@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 ----------------------------------------------------------------------- W. Thomas Pollard Department of Chemistry pollard@cucbs.chem.columbia.edu Columbia University ----------------------------------------------------------------------- ========================================================================== Date: Mon, 6 Feb 1995 15:18:02 -0500 From: Pat Kerr To: wang@irbm.it Cc: pkerr@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@larc.nasa.gov 804-864-5782 ========================================================================== From: Dongchul Lim Full-Name: Dongchul Lim Subject: Re: CCL:Code for Isosurfaces To: WANG@IRBM.IT Date: Mon, 6 Feb 95 15:20:01 EST ISOVIS is available from zaphod.ncsa.uiuc.edu. -D.Lim ========================================================================== Date: Mon, 6 Feb 1995 17:59:00 -0800 To: From: WallyR@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@netcom.com Consultant in Computational Chemistry P.O. Box 61056 voice 408-720-0240 Sunnyvale, CA 94088 fax 408-720-0378 ======================================================================== Date: Tue, 7 Feb 95 08:10:38 +0100 From: jpleiss@tebio1.biologie.uni-stuttgart.de (Juergen Pleiss) To: 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@tebio1.biologie.uni-stuttgart.de Allmandring 31 Phone:(+49)-711-685-3198 D-70569 Stuttgart, Germany Fax: (+49)-711-685-3196 ======================================================================== From: Pedro A M Vazquez Subject: CCL:Code for Isosurfaces To: CHEMISTRY@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 ======================================================================== Date: Thu, 9 Feb 1995 12:44:12 +0500 From: gadre@unipune.ernet.in (Faculty) To: wang@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. ======================================================================== ========= That's all and thanks ================================== ========================================================================