A better _COMP_PROG?

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• Previous message: Frances Bernstein: "secondary structure"
• In reply to: herbert_bernstein: ". and ?"

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

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• Previous message: Frances Bernstein: "secondary structure"
• In reply to: herbert_bernstein: ". and ?"