[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [ccp4bb]: scaleit

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

"Eleanor J. Dodson" wrote:

> Phil Evans wrote:

> > Pat Fleming writes:
> >  >
> >  > We would like to increase the number of mtz files read in by scaleit
> >  > from 20 to 40 in version 3.5. We changed all the NDER variable
> >  > statements in the scaleit code and recompiled, but it still crashes at
> >  > 21 mtz files.
> >  >
> >  > Has anyone scaled larger numbers of mtz files? Or can anyone suggest
> >  > what other code needs to be changed?
> >  >
> >
> > I don't understand this: scaleit only reads one mtz file
> >
> >         Phil
>  I presume you mean columns - not mtz files?
>  Do you want to send your diffs - do diff -c scaleit-our.f
> $CPROG/scaleit.f
>  You need to reset MCOLS then just add the column labels I would have
> thought..
> But maybe there are other hidden places where the limit is imposed.
>  Eleanor Dodson

I should have been more explicit. Yes, it is the number of columns that
needs increasing. CAD is being used to iteratively combine groups of mtz
files into one large file with more that 20 data sets. 

Here is the problem: One has several native data sets and over 20 data
sets from different ligand complexes. Unfortunately all are somewhat
non-isomorphous. Which pairs of data sets would give the best difference
maps in analyzing the ligand complexes?

The problem appears to have been solved with the help of Jimin Wang
here. We switched to version 4 where scaleit now is formatted for 14 (!)
columns for each data set. Changes in NDER, MCOLS, Maxsets, NLPRGI and
column labels data lists (COLLAB) had to be made in scaleit. But the
final matrices of cross-differences are giving the desired information.

If anyone wants the edited version of scaleit, please let me know.


Patrick J. Fleming, Ph.D.
(203) 432-8957 Voice
(203) 432-5688 Fax	

Yale University
Dept. of Molecular Biophysics and Biochemistry
P. O. Box 208114
260 Whitney Ave.
New Haven, CT 06520-8114