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*To*: ccp4bb@dl.ac.uk*Subject*: [ccp4bb]: re mtz2various ... oops*From*: Kim Henrick <henrick@ebi.ac.uk>*Date*: Wed, 30 Aug 2000 12:22:46 +0100 (BST)*Sender*: owner-ccp4bb@dl.ac.uk

*** For details on how to be removed from this list visit the *** *** CCP4 home page http://www.dl.ac.uk/CCP/CCP4/main.html *** re mtz2various and ouput of I's I think I messed up again talking with Peter Keller the script mtz2various HKLIN BMSC001.mtz HKLOUT BMSC001.cif <<EOF OUTPUT CIF data_BMSC001 LABIN I=I SIGI=SIGI FREE=FreeR_flag FP=F SIGFP=SIGF FC=FC PHIC=PHIC END EOF will work with the current version of mtz2various but I's were not allowed in an older version, and it should only fail if you are using the older ccp4 version which doesnt match the current documentation. The code is a bit sneaky If you specify on LABIN I or I(+) you will get I(+) if I is absent from the mtz file but will always get I if I is present If you specify on LABIN I(+) and I(-) you will get I(+) and I(-) as 2 different hkl's If you specify I and I(+) the program stops with an error message It looks like there should be an ELSE IF in the options if you specify I or I(+) as I always gets preference and you get the same column regardless of what you wanted this block C I(+) or I specified; nothing else.. if (lookup(19).gt.0 .or. lookup(27).gt.0) then if (logmss(19) .or. logmss(27)) then rstat = 'x' if (inan.eq.1) jffsq=1 else jffsq=1 if(lookup(19).gt.0) then ffsq=ADATA(19) sigfsq=ADATA(20) end if if(lookup(27).gt.0) then ffsq=ADATA(27) sigfsq=ADATA(28) end if would be better as C I(+) or I specified; nothing else.. if (lookup(19).gt.0 .or. lookup(27).gt.0) then if (logmss(19) .or. logmss(27)) then rstat = 'x' if (inan.eq.1) jffsq=1 else jffsq=1 if(lookup(19).gt.0) then ffsq=ADATA(19) sigfsq=ADATA(20) else if(lookup(27).gt.0) then ffsq=ADATA(27) sigfsq=ADATA(28) end if kim henrick

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