#!/bin/sh

# 
#   SCALEPACK2MTZ
#
#  This is simply to illustrate the procedure for getting 
#  scalepack data into CCP4, convertyed to amplitudes, add free flag, then CNS. 
#
scalepack2mtz hklin output.sca hklout native.int > scalepack2mtz.log <<eof
symm 19 # space group number
anomalous no
end
eof

# convert Is to Fs and Ds.

truncate hklin native.int \
         hklout truncate.mtz >truncate.log <<eof
title protein data 
truncate yes     # converts your intensities to amplitudes
anomalous no
nresidue 109    # number of residue
labout  F=FP SIGF=SIGFP
eof

# get correct sort order and asymmetric unit

cad hklin1 truncate.mtz hklout truncate-cad.mtz > cad.log <<eof
labi file 1 ALL
sort H K L
end
eof
#
freerflag HKLIN truncate-cad.mtz HKLOUT truncate-cad-free.mtz \
> freerflag.log <<+
FREERFRAC  0.05
+
mtz2various hklin truncate-cad-free.mtz HKLOUT s490d.free  \
> tocns.log <<+
LABIN  FP=FP SIGFP=SIGFP FREE=FreeR_flag 
OUTPUT CNS
EXCL SIGP 0.11
END
+