Hi there,
I was generating the atomic mask using ccpr-sfall, and generating real
maps using ccp4-fft, and then ccp4-overlap these maps to calculate the cc
values. However, ccp4-overlapmap frequently complaints that the
"Fast,medium,slow axis do not match" for these maps. Following are the
script I was using, and thanks for any advice (I can't manually change the
keywords values one by one since everything needs automated):
************************************
sfall xyzin ${OUTTMPDIR}${PDB}-Bsmall-0B.pdb \
mapout ${OUTTMPDIR}${PDB}-Bsmall-mask.map \
<< END-sfall
TITL Toxd Atom map from final coordinates
MODE ATMMAP RESMOD
GRID ${GRID}
SYMM ${spcgrp}
FORM NGAU 5
END
END-sfall
...
fft >${OUTLOGDIR}${PDB}"-0B-fft.log" \
hklin ${OUTTMPDIR}${PDB}-0B.mtz \
mapout ${OUTTMPDIR}${PDB}-0B.map \
<< END-fft
TITL data_toxd
GRID ${GRID}
XYZLIM ASU
RESO 100.0 ${resolution}
LABI F1=FOBS PHI=PHIFMODEL
END
END-fft
*********************
