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Re: [ccp4bb]: CCP4 4.0x AMoRe FITFUN CONV bug
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"David J. Schuller" wrote:
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> i found a bug in CCP4 4.0x AMoRe.
> since installing CCP4 4.0 (and now at 4.0.1) my AMoRe rigid body fitting
> (FITFUN) scripts are failing. these identical scripts ran fine before
> 4.0. my script and output are below, the error message indicates that the
> parser is choking on the number following the "CONV" keyword in the FITFUN
> i looked at the code and found the problem, and i can work around it, but
> it is not clear to me which direction you will want to go with the
> permanent fix. the problem is that
> a) the keywords for TRAFUN and FITFUN are handled in the same loop
> b) a new TRAFUN keyword "CB" | "CO" has been added. the test for the "CO"
> keyword comes before the test for the "CONV" keyword. as you can see
> in the code excerpt below, the "CO" test checks only the first 2
> characters of the keyword so it is eating my "CONV".
Ooops - I never use CONV - just accept the default. And the CO C-O
options were added to stay in line with Jorge who calls my
"Crowther-Blow" option, "Centred-Overlap".
This change should fix it I think..
wombat junk> diff -wib amore22.f $CPROG/amore.f
< KEY = LINE(IBEG(ITOK) :ICEND)//' '
> KEY = LINE(IBEG(ITOK) :ICEND)
< IF (KEY(1:3).EQ.'CB '.OR.KEY(1:3).EQ.'CO '.OR.KEY(1:3).EQ.'C-O')
> IF (KEY(1:2).EQ.'CB'.OR.KEY(1:2).EQ.'CO'.OR.KEY(1:3).EQ.'C-O')
Still havent tested the locked rotation function properly..
On the list..