$!  The procedure
$!---> pdbset
$!---> sfall
$!---> cad
$!---> tffc
$!  Test of translation function procedure
$!   NB: a translation solution here will be 
$! either 0.0 0.0 0.0
$!   or   0.5 0.0 0.0
$!   or   0.5 0.5 0.0
$!   or   0.5 0.0 0.5
$!   or   0.5 0.5 0.5
$!   or   0.0 0.5 0.0
$!   or   0.0 0.5 0.5
$!   or   0.0 0.0 0.5
$!   since we are "searching" with the actual coordinates
$!
$ass/user ccp4_master:[ccp4.examples.unix.runnable]toxd_mod_p1.pdb xyzin
$ass/user CCP4_SCR:toxd_model_afterrotation.pdb xyzout
$pdbset
CELL  73.58   38.73   23.19   90.00   90.00   90.00
NCODE 1
ROTATE EULER 0 0 0
$!
$ass/user CCP4_SCR:toxd_p1.mtz hklout
$ass/user CCP4_SCR:toxd_model_afterrotation.pdb xyzin
$sfall 
TITL SFS P1 toxd_model_afterrotation.pdb
MODE SFCALC XYZIN
GRID 144 80 48
resolution 0.001 0.25661 
vdwr 2.5
SYMMETRY  1   ! P1
SFSGRP    1
badd 0
FORM ngauss 2
LABOUT  FC=FCp1 PHIC=PHICp1
end
$!
$ass/user ccp4_master:[ccp4.examples.toxd]toxd.mtz  hklin1
$ass/user CCP4_SCR:toxd_p1.mtz  hklin2
$ass/user CCP4_SCR:toxd_cad.mtz hklout
$cad
# New Cell Over write the MTZ input
RESOLUTION OVERALL 1000000 2.8
TITLE COMBINING  toxd and rotated domain 1
LABIN FILE 1 E1=FTOXD3 E2=SIGFTOXD3
CTYPIN FILE 1 E1=F E2=Q   

LABIN FILE 2 E1=FCp1 E2=PHICp1  
CTYPIN FILE 2 E1=U     E2=V
LABOUT FILE 2 E1=FC    E2=PHIC  
END
$!
tffc HKLIN CCP4_SCR:toxd_cad.mtz HKLOUT CCP4_SCR:toxd_tffc.mtz
TITLE tffc on toxd
RESOLUTION  20 2.8
LABIN FP=FTOXD3 SIGFP=SIGFTOXD3  -
FC1=FC1 PC1=PHIC1 FC2=FC2 PC2=PHIC2 -
FC3=FC3 PC3=PHIC3 FC4=FC4 PC4=PHIC4 
$!
$! ********************************************************************
$! *                                                 16/5/91          *
$! *   Run FFT  in Space group 1
$! *   This is NOT using your real h k l
$! *   Resolution limits are artificial; needs to be twice data 
$! *   resolution usually.
$! *   RESMAX = CELL(1)/"hmax" ( = CELL(2)/"kmax" = CELL(3)/"lmax")
$! *   Grid has to be at least 2*"hmax" +1 , etc
$! *   TFFC tells you the values of "hmax" etc
$! *   Output map should have a single peak giving translation vector.
$! *   Asymmetric unit is from one crystal origin to the next (same as RSEARCH)
$! *   But do 0-1 , 0-1 0-1 if you feel safer.... and check you have
$! *   duplicate solutions.
$! ********************************************************************
$!
$fft  HKLIN CCP4_SCR:toxd_tffc.mtz MAPOUT CCP4_SCR:tffc.map
RESOLUTION 20 1.4
! symmetry and fftspg are both redundant
SYMMETRY 1
FFTSPACEGROUP 1
TITLE FFT  of tffc map
XYZLIM  0 143 0 79 0 47
GRID      144   80   48
LABIN A=A B=B     !  this is necessary now.
$!
$! stats on the map:
$mapsig mapin CCP4_SCR:tffc mapin2 CCP4_SCR:tffc peak_list CCP4_SCR:tf.peaks
$!