From chemistry-request@ccl.net Mon Jan 20 00:40:12 1992 Date: Sun, 19 Jan 92 23:34:00 CST From: shepard@dirac.tcg.anl.gov (Ron Shepard) To: chemistry@ccl.net Subject: TOOLPACK and FORCHEK comments Status: R Regarding Fortran source code manipulation tools, I looked into TOOLPACK a few years ago on a VMS VAX. At that time, the interface was rather complicated, but it was quite flexible. It would insert explicit declarations for all variables and functions (both intrinsic and external), unravel IF-GOTOs into nested IF-ELSEIF-ELSE blocks, and other such things. It also had an interesting feature that allowed all fortran keywords to be converted to uppercase, leaving variables and functions in lower case...nice for emphasizing the structure of the code. At that time however, I decided to let it "mature" for a while and check back later. It was distributed by NAG, but as I remember it, it was pretty cheap ($100 or so -- "media cost recovery" as they say). I don't know what has happened to it since then. Hopefully there are also unix versions available now. Maybe someone knows of an anonymous ftp site? Another tool called FORCHEK is available from netlib. This is more of a debugging utility (i.e. like lint for C; I wonder why no one has named such a fortran tool "flint"). With warning and error messages, it provides for some inter-subprogram analysis. It doesn't change your source code for you however, you have to do it yourself. A word of warning about such tools however, they are usually rather conservative, and only 1 out of 50 or 100 warning messages are really errors that are worth doing anything about. -ron shepard shepard@tcg.anl.gov From chemistry-request@ccl.net Mon Jan 20 12:46:36 1992 To: chemistry@ccl.net Subject: MM3 download and availability. Date: Mon, 20 Jan 92 12:06:54 EST From: "Jonathan G. Harris, Dept. of Chem Eng.,MIT,rm66-450,(617)253-5273,Fax X3-9695" Status: R Hello, Is there any place where I can download a recent versions of MM3 from the net via ftp? Otherwise could someone or some mailer mail be the source code? I assume that there are no licensing restrictions against this. or are there. Thank you in advance -----------Jonathan G. Harris Jonathan G. Harris Department of Chemical Engineering, MIT Rm 66-450 25 Ames Street, Cambridge, MA 02139 harris@athena.mit.edu (617)253-5273 Fax 253-9695 From chemistry-request@ccl.net Mon Jan 20 13:09:54 1992 Date: Mon, 20 Jan 92 12:36:26 EST From: Dongchul Lim To: chemistry@ccl.net Subject: FORTRAN beautifier Status: R A fortran beutifier (fb) indeed exists. It was posted in comp.sources.misc Volume 15, Issue 103, written by Jim Nelson. It may be fetched from any usenet archive site such as uunet.uu.net. I append a part of README file found in fortran-beautifier utility. -dongchul lim *************************************************************************** README A ('nuther?) ratfor package. If you've ever had to teach FORTRAN without one (why do I not have one ... I don't know!) you'd write one yourself. Here's a package that contains three main programs and two auxilliary ones: 1) fb -- sorta like "cb", it "beautifies" (in the eye of the beholder) fortran source; 2) prewhile -- a preprocessor for "while ... endwhile" statements; 3) dountil -- a preprocessor for "do ... until" statements. Also included are a couple of uc/lc and vice versa programs in case your fortran doesn't recognize lc. I have found this package quite useful in trying to explain some of the more complex (hah!) loop constructs necessary in some of the programming assignments I've just given (finding words, end- of-lines, etc., in text). Jim Nelson UNC at Wilmington, CS/Math Dept Wilmington, NC 28403 919-395-3300 nelson@ecsvax.uncecs.edu || {...,mcnc}!ecsvax!uncw!nelson ******************************************************************** ******************************************************************** * Dongchul Lim | Phone (203) 432-6288 * * Dept. of Chemistry, Yale Univ. | Email: lim@rani.chem.yale.edu * * 225 Prospect Street | (130.132.25.65) * * New Haven, CT 06511 | * ******************************************************************** From chemistry-request@ccl.net Mon Jan 20 14:43:39 1992 From: Dongchul Lim Subject: Re: FORTRAN beautifier To: chemistry@ccl.net (Computational Chemistry) Date: Mon, 20 Jan 92 14:16:08 EST Status: R Dongchul Lim writes: > A fortran beutifier (fb) indeed exists. It was posted in comp.sources.misc > Volume 15, Issue 103, written by Jim Nelson. It may be fetched from any > usenet archive site such as uunet.uu.net. I append a part of README file > found in fortran-beautifier utility. > -dongchul lim > More exactly, "fb" can be found in /comp.sources.misc/volume15 directory at uunet.uu.net. -dongchul lim lim@rani.chem.yale.edu From chemistry-request@ccl.net Mon Jan 20 15:18:20 1992 Date: Mon, 20 Jan 92 13:55:59 CST From: shep@hidalgo.cray.com (Shepard Smithline) To: CHEMISTRY@ccl.net Status: R My name is Shepard Smithline and I am a computational chemist at Cray Research. As you may be aware, Cray has initiated a software project called UniChem. UniChem consists of a unified graphical interface which runs on a workstation and allows the user to access a series of high performance quantum chemistry programs which run on the Cray. Output >from the quantum chemistry programs can be analyzed with UniChem on a workstation. We are looking to hire people to perform the research and development for the UniChem project. We currently have one position available, (and possibly another) in what we loosely refer to as our "Quantum Molecular Dynamics" group. This group, which I lead, is developing a framework for combining electronic structure techniques and molecular dynamics algorithms in order to perform simulations in drug design and material science. Ideally, we are interested in a Ph.D. who has a solid scientific background in developing new quantum chemistry methodologies and experience in performing molecular dynamics simulations. Interested individuals should send me their resume and two letters of recommendation. The position is very research oriented and involves writing papers, going to conferences, and meeting with customers. In many respects the position represents a unique opportunity to engage in creative research in an industrial environment. Indeed, unlike other research positions, the individual will not suffer from lack of computing resources. If you have any questions, please don't hesitate to contact me. Cray Research is an equal opportunity/affirmative action employer . Shep Smithline p.s. My address is: Cray research Park 655-E Lone Oak Drive Eagan, MN 55121 Phone: 612-926-8848 e-mail: shep@gravity.cray.com From chemistry-request@ccl.net Mon Jan 20 18:55:50 1992 Date: Mon, 20 Jan 92 21:13:36 EDT From: vazquez%iqm.unicamp.ansp.br@OHSTVMA.ACS.OHIO-STATE.EDU (Pedro A.M. Vazquez) Subject: RE: TOOLPACK and FORCHEK comments To: chemistry@ccl.net Status: R shepard@dirac.tcg.anl.gov writes: >Hopefully there are also unix versions available now. Maybe someone >knows of an anonymous ftp site? I don't know if it's the same package, it was just posted to comp.lang.fortran today: Host src.doc.ic.ac.uk (146.169.3.7) Last updated 05:55 15 Jan 1992 Location: /usenet/comp.archives DIRECTORY rwxr-xr-x 512 May 3 1991 fortran-toolpack Host cs.dal.ca (129.173.4.5) Last updated 05:27 30 Dec 1991 Location: /pub/comp.archives DIRECTORY rwxrwxrwx 512 Jun 18 1990 fortran-toolpack +================= Pedro/IQ-UNICAMP