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Re: CIF development strategies

• Subject: Re: CIF development strategies
• From: Brian McMahon <bm@xxxxxxxx>
• Date: Fri, 5 May 2000 16:17:42 +0100 (BST)

Dear John (and other Fortran-ers)
 
> Like PLATON, SHORTEP places a few restrictions on the order of items
> in the CIF -- specifically that the atom type symbols come before
> the atoms and that the atoms come before the thermal parameters or in
> the same loop with them.  These restrictions permit SHORTEP to read
> and process a CIF in one pass, without storing any unnecessary data
> in memory or scratch space.  The approach does not require the overhead
> of a large (albeit rigorous) API like CIFtbx, yet is still flexible and
> extensible.

Do you suffer a real performance hit by hooking in CIFtbx routines to
reorder your input data? I'm just curious, because it seems a pity to
impose order dependence - the application is then unable to read any
arbitrary CIF. To my mind that need not be considered as completely
devaluing the application; on a Unix box it's easy enough to knock up
a script using a standalone utility (such as the great-grandaddy
of them all, QUASAR) to pre-order your input. Nevertheless, it does 
seem to hobble it a bit.

Is there a need for a lightweight subroutine library to input data in
a specific order? Is that achievable in Fortran in any more efficient way
than CIFtbx?

Brian

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