#!/bin/sh
#  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

set -e

pdbset	\
XYZIN $CEXAM/unix/runnable/toxd_mod_p1.pdb \
XYZOUT $CCP4_SCR/toxd_model_afterrotation.pdb	\
<< END-pdbset
CELL  73.58   38.73   23.19   90.00   90.00   90.00
NCODE 1
ROTATE EULER 0 0 0
END-pdbset


sfall HKLOUT $CCP4_SCR/toxd_p1.mtz                \
XYZIN $CCP4_SCR/toxd_model_afterrotation.pdb	\
              <<END-DATA                     
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
SFSGR    1
badd 0
FORM ngauss 2
NAME PROJECT TOXD CRYSTAL MODEL DATASET CALCULATED
LABOUT  FC=FCp1 PHIC=PHICp1
end
END-DATA

cad	\
HKLIN1 $CEXAM/toxd/toxd.mtz    \
HKLIN2 $CCP4_SCR/toxd_p1.mtz  \
HKLOUT $CCP4_SCR/toxd_cad.mtz	\
<< END-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
END-cad

tffc HKLIN $CCP4_SCR/toxd_cad.mtz   \
HKLOUT $CCP4_SCR/toxd_tffc.mtz << END
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 
END

#
# ********************************************************************
# *                                                 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 << endfft
RESOLUTION 20 1.4
! symmetry and fftspacegroup are actually 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 # actually necessary now
endfft

# stats on the map:
mapsig mapin $CCP4_SCR/tffc mapin2 $CCP4_SCR/tffc \
           peak_list $CCP4_SCR/tf.peaks </dev/null

#