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

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

***  For details on how to be removed from this list visit the  ***
***          CCP4 home page http://www.ccp4.ac.uk         ***

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


----------
This message contains confidential information and is intended only for
the individual named. If you are not the named addressee you should not
disseminate, distribute or copy this e-mail. Please notify the sender
immediately by e-mail if you have received this e-mail by mistake and
delete this e-mail from your system. E-mail transmission cannot be
guaranteed to be secure or error-free as information could be
intercepted, corrupted, lost, destroyed, arrive late or incomplete, or
contain viruses. The sender therefore does not accept liability for any
errors or omissions in the contents of this message, which arise as a
result of e-mail transmission. If verification is required please
request a hard-copy version.


----------
This message contains confidential information and is intended only for
the individual named. If you are not the named addressee you should not
disseminate, distribute or copy this e-mail. Please notify the sender
immediately by e-mail if you have received this e-mail by mistake and
delete this e-mail from your system. E-mail transmission cannot be
guaranteed to be secure or error-free as information could be
intercepted, corrupted, lost, destroyed, arrive late or incomplete, or
contain viruses. The sender therefore does not accept liability for any
errors or omissions in the contents of this message, which arise as a
result of e-mail transmission. If verification is required please
request a hard-copy version.