Folks: I would suggest that changes need to be made to the way software used in the structure analysis is described in mmCIF. The COMPUTING category as taken from the core dictionary I would agree is inadequate, however, I would suggest the COMP_PROG category as it stands is only slightly better. First, the term "computer program" is a poor term. Is a library a computer program? Is a 20 line jiffy a computer program? Is a so-called package of 20 individual programs e.g Xtal a computer program? The category SOFTWARE would seem to be a much better catch all. Second, I would suggest that mmCIF should at least offer the mechanism to archive code or at least point to where an archive version of the code can be found. This could be of immense value in the future for locating code to perform a specific task, particularly in the age of more modular computing. What is really needed is a separate Web site to point to known code - period. However, all I am suggesting here is a better way to represent all software associated with producing the data within the particular data block. It you accept the above here are some suggestions for data items within this category which expands on those in COMP_PROG. I have provided descriptions for those data items which are not immediately obvious. save_SOFTWARE _category_description ; All software considered important in the determination and representation of the structure. ; save__software.name save__software.function [As found under _comp_prog.task, but with the addition of 'other' as an _item_enumeration.value]. save__software.version save__software.location _item_description.description ; A URL, ftp site, or other description of how someone might locate the software. ; save__software.authors save__software.authors_email save__software.description save__software.class _item_description.description ; A specification of the type of software ; _item_enumeration.value 'standalone program' 'library' 'package' 'jiffy' save__software.language save__software.compilers _item_description.description ; Compilers and their versions known to produce object code. ; save__software.platforms _item_description.description ; Hardware platforms on which the software is known to run. ; save__software.dependencies _item_description.description ; Other software required to produce an executable image from the object code. ; save__software.known_bugs I could go on.. cheers.. /Phil _______________________________________________________________ | Philip E. Bourne San Diego Supercomputer Center | | PO Box 85608 For Fedex/UPS: 10100 John Hopkins Drive| | San Diego CA 92186-9784 La Jolla CA 92093 | | Phone: (619) 534-8301 FAX: (619) 534-5113 | /) URL: http://www.sdsc.edu/SDSC/Staff/bourne/pb.html (\ / ) Email: bourne@sdsc.edu ( \ ( (|________________________________________________________________) ) /> (((\ \) /,) / ) / //))/ (((\ \) /,) / ) / //))/ (\\\\ \_/ / \ \_/ ///// \ / \ / \ _/ \_ /