From chemistry-request@ccl.net Sun Dec 8 15:29:42 1991 Date: Sun, 8 Dec 1991 22:16:33 +0200 From: Leif Laaksonen To: chemistry@ccl.net, shenkin@avogadro.barnard.columbia.edu Subject: Re: Application development (entirely) in C Status: R >From: shenkin@avogadro.barnard.columbia.edu (Peter S. Shenkin) >No one who designs software for my application (visualization of and >calculations on protein structure) has read my mind well enough to >put into the program all the things I want to do. Nor will they >ever. Therefore what we need is programs which both have high- >efficiency underlying routines for the operations everyone needs, >such as rotating bonds and updating xyz coordinates, on the numerical >side of my application, and visualizing a molecule and portions of >it, and rotating it in 3d, on the graphical side. But instead of >trying to supply native features for everything everyone might >want -- a hopeless task -- I would much rather see a highly flexible >4th generation language as a front end, which would allow the user to quickly >implement and incorporate the things he/she dreams up. I'm thinking >of something with the functionality, but not the syntax, of APL. I agree. What we really need is something like a 4th generation language as a front end to some kind of application builder. I have a background in quantum chemistry but I have worked for the last 4 years with applications in the visualization of and calculations on protein structure so I realize that the needs for these both fields are different. I would like to see a system which would combine for example Matlab, MacSyma and the knowledge in some of the modeling packages. This system could (perhaps) be most efficiently used in the modeling area. I have the feeling that we programmers should talk more to the people responsible for the system software (compilers, runtime libraries...) We should more be able to say them what we want (not the other way around). I know that it is not too easy to talk to these people because they (usually) not know what scientific computing is but the important thing is that they have produced new tools which should be used, even in scientific computing. One further aspect is of course that scientific computing is far much more than just number crunching. I would be interested to hear your ideas about using artificial reality in chemistry. Regards, -leif laaksonen Ps. I find this discussion very interesting. This is far much more than just the discussion of using either fortran or something else. From chemistry-request@ccl.net Sun Dec 8 21:19:15 1991 From: Chris Chisolm Subject: Re: Application development (entirely) in C To: chemistry@ccl.net Date: Sun, 8 Dec 91 19:09:09 Time to buy Katrina lunch Status: R > I agree. What we really need is something like a 4th generation language > as a front end to some kind of application builder. I have a background > in quantum chemistry but I have worked for the last 4 years with applications > in the visualization of and calculations on protein structure so I realize > that the needs for these both fields are different. I would like to see a > system which would combine for example Matlab, MacSyma and the knowledge > in some of the modeling packages. This system could (perhaps) be most efficiently > used in the modeling area. > I believe there is a piece of software under developement here at UNM at least tries to be what you are looking for. I have had no expierience with it, but I have heard that it is gaining quite a bit of attention in the computer science field. I will include one of their canned ad blurbs that is available at the ftp site pprg.eece.unm.edu ( anonymous of course). What is Khoros 1.0 (Patch 2)? Khoros is an integrated software development environ- ment for information processing and visualization, based on X11R4. Khoros components include a visual programming language, code generators for extending the visual language and adding new application packages to the system, an interactive user interface editor, interactive image display programs, surface visualization, an extensive library of image processing, numerical analysis and signal processing routines, and 2D/3D plotting packages. X applications built using the Khoros User Interface Libraries have built in journal/playback and groupware capabilities. If you have questions, comments or problems of a general nature, mail the Khoros mailing list, khoros@chama.eece.unm.edu. To subscribe to the mailing list, mail to khoros-request@chama..eece.unm.edu. End blurb. I hope this helps it seems to fill many of the requirments that you and several others have asked for... just my $.02 worth. chris chisolm@hydra.unm.edu