The PRMTOP format does not directly define the sizes of each block of
array data, so the only way to copy data with an unknown size, when
modifying a PRMTOP file, is to copy line-by-line assuming it is always
limited to 80 chars. I found this code in src/chamber/write_prmtop.f:
write(unit,flag_format)"FORCE_FIELD_TYPE"
write(unit,form_format) "(i2,a80)"
write(unit,'(" 1 CHARMM",i4,2x,a67)')chmff_verno,chmff_type
It defined a format width of 82 chars, although the full width is not
actually used. However, I think it illustrates that it would be good to
have more precise rules about the PRMTOP format.
Also, maybe all PRMTOP files should include the FORCE_FIELD_TYPE.
I think it would be nice to include a %SIZE flag before the %FORMAT
flag, and maybe create a more complete I/O routines to replace the
simple nxtsec.f. However, any improvements in PRMTOP handling depend on
whether AMBER still wants compatibility with the old "raw" formatted
PRMTOP files.
Or, if AMBER developers are satisfied with a fairly primitive file
format, maybe it is sufficient just to define a strict 80-character
limit for all PRMTOP lines.
Joe
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Received on Sun Apr 12 2009 - 01:08:53 PDT
