#!/bin/csh -f
#
#   How to take Denzo scalepack output to MTZ..
rotaprep HKLIN S52.SCA HKLOUT s52br << 'END-mtzrwrot'
MONI 100
INPUT SCALEPACK
BATCH 1
SYMM 19
TITLE  s52br
END
'END-mtzrwrot'
#
sortmtz    HKLOUT s52br_sort.mtz << EOF-sortmtz
# 
# Sort keys since default keys are H K L
#
    H K L M/ISYM BATCH
s52br.mtz
EOF-sortmtz
#

agrovata \
HKLIN s52br_sort.mtz		\
HKLOUT s52br_agr.mtz		\
 ROGUES baddies << 'END-agrovata'
BATCHES  1  
BINS 10
BADREJECT_FLAGS NOBS =      3  PERCENT =      50 FTWO
MEAN ALL
ANOMALOUS ALL
SCALE UNITY
WIDTH 50  
SHIFTS 0.0 0.0
FMAXR 1.0
FSAFE 0.0
ICRYST 100
PROCESS FULL PARTIAL
RECORDS TRUNCATE
TITLE s52br
SDINFLATE SDFAC = 1.00 SDADD = 0.00
SDREJECT 3.0
SDMONITOR  3.0
SOUT 1.0
FRCMAX 3.0
'END-agrovata'

truncate \
HKLIN s52br_agr.mtz		\
HKLOUT s52br_trun.mtz		\
 << 'END-truncate'
SYM  19
LABOUT F=FBr_mo SIGF=SIGFBr_mo DANO=DBr_mo SIGDANO=SIGDBr_mo
TITLE
RSCALE 9.0  2.3
CONTENTS C 196 H 180 N 46 O 100 P 10
WILSON
TRUNCATE YES
ANOM YES
'END-truncate'
#
rotaprep    			\
HKLIN $SCRATCH/raxis.dump  \
HKLOUT $SCRATCH/junk.mtz	\
<< 'END-mtzrwrot' 
CELL 63 63 264 90 90 90
MONI 1000 
NBATCHES 21            # number of batches
BATCH 1                # first batch number
INPUT RAXISDUMP
RESO 0 0.137
SYMM 89
TITLE   Test rota_prep
END 
'END-mtzrwrot'

exit

### exampes of rotaprep with other input formats:
#
rotaprep    			\
HKLIN eleanor.hkl \
HKLOUT $SCRATCH/junk.mtz	\
<< 'END-mtzrwrot' 
SCALE 0.1
CELL 38.06 55.54 76.20 90 90 90
MONI 100 
BATCH 101
INPUT XDSFULL
RESO 0 0.137
SYMM 18
TITLE   Test rota_prep
END 
'END-mtzrwrot'
#exit

rotaprep    			\
HKLIN $SCRATCH/zn215h.mtz	\
HKLOUT $SCRATCH/junk.mtz	\
<< 'END-mtzrwrot' 
SCALE 0.1
BATCH 101
INPUT MTZF
RESO 0 0.137
TITLE   Test rota_prep
LABI F=FP SIGF=SDFP  
END 
'END-mtzrwrot'
#

rotaprep     	\
HKLIN /usr/disk3/scratch/tame/japan/ticoa/ticoa20.hkl        \
HKLOUT ticoa20.mtz	\
<< 'END-mtzrwrot'
SCALE 1.0
CELL 65.2 79.8 122.9 90 90 90
BATCH 220
RESOL 100 2.0
INPUT WEISS
SYMM 16
TITLE   ticoa
END 
'END-mtzrwrot'
#

rotaprep    			\
HKLIN /usr/disk3/scratch/swift/pa_new2/pa_new2_only.mui  \
HKLOUT $SCRATCH/junk.mtz	\
<< 'END-mtzrwrot'
SCALE 0.1
CELL 38.06 55.54 76.20 90 90 90
MONI 1000
BATCH 101
INPUT MUI
RESO 0 0.137
SYMM 16
TITLE   Test rota_prep
END 
'END-mtzrwrot'
#exit
#

rotaprep    			\
HKLIN /y/people/moore/gmt/afc5/texsan/gmton1_ccp4.dat        \
HKLOUT $SCRATCH/junk.mtz	\
<< 'END-mtzrwrot'
SCALE 0.1
CELL 38.06 55.54 76.20 90 90 90
BATCH 101
INPUT TEXSAN
RESO 0 0.137
SYMM 16
TITLE   Test rota_prep
END 
'END-mtzrwrot'
#

rotaprep    			\
HKLIN /y/people/moody/lyso/lyso_nat_diffo.hkl        \
HKLOUT $SCRATCH/lyso_nat_diffo.mtz	\
<< 'END-mtzrwrot'
SCALE 1.0
CELL 79.16 79.16 37.9 90.0  90.0  90.00
BATCH 101
INPUT DATRED
RESO 0 1.0
SYMM 96
TITLE   lysozyme diffo nat data
END 
'END-mtzrwrot'
#