RE: [ccp4bb]: refmac5 bug for very large pdb; larger hardcoded limits

["Frank Vondelft" <Frank.Vondelft@syrrx.com>]

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I confess to useless self-time-consumption:  the "bug" has already been
fixed, in the version on Garib's web page (thanks Garib):

	ftp://ftp.ysbl.york.ac.uk/pub/garib

Cheers
phx.




> -----Original Message-----
> From: Tommy Wang [mailto:chernhoe@ima.org.sg]
> Sent: Monday, April 08, 2002 3:52 AM
> To: Frank Vondelft
> Subject: Re: [ccp4bb]: refmac5 bug for very large pdb; larger 
> hardcoded
> limits
> 
> 
> Have u checked whether Refmac_5.1.13 gives u the same error?
> 
> 
> > Hi Garib, (cc to ccp4-ers)
> >
> > Just came across a most insiduous typo in refmac_5.0.36:
> >
> > 	make_rst.f -> CREAT_DESCR() (line 34) -> M = 99
> > should be:
> > 	M = 10 (or similar)
> >
> > M is passed to the MDOC parameter of all subroutines which 
> in turn pass
> > it to MSGERR (make_subr.f) -- but MDOC >= 99 suppresses the error
> > message MSGERR is supposed to write.
> >
> > Well, I happened to have a very large structure, more than 
> 40000 atoms
> > (after adding hydrogens) and refmac kept bombing out - but with an
> > unrelated error message (it ended up looking for a scratch file that
> > never got created.)  The real error message was suppressed:
> > 	make_CIF.f -> SET_ATOM (line 380) ->
> > 			CALL MSGERR(MDOC,'change parameter MAXATOM in
> > atom_com.fh')
> >
> > Something like M = 10 solves it and I get my time-saving 
> error message.
> > Of course, this would be the same for MAXCHAIN and MAXRESID, both of
> > which wouldn't be reported, but also lots of other errors that are
> > reported.
> >
> > It appears that the reason M (i.e. MDOC) is set that way is 
> because it
> > has another effect:  somewhere under SET_ATOM, it causes 
> every atom line
> > to be printed out - which makes for a huge logfile, of course.  I
> > couldn't be bothered to find the culprit call, but of course it's
> > crucial to see that sort of error message.
> >
> >
> > A related point is that maybe all hardcoded limits (throughout ccp4)
> > should be larger?  There are few things as annoying  as having a
> > perfectly standard job thrown back at you because of some 
> stingy default
> > -- especially if one then does not have access to the installation
> > (synchrotrons etc.)  Memory can surely no longer be an 
> issue, but maybe
> > a vociferous response from the bb will prove me wrong.
> >
> >
> > Regards
> > Phraenquex
> >
> >
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----------
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