#!/bin/sh

# processing TEXSAN data through to the `truncate' step

set -e

for i in 1 2 6 7; do
rotaprep HKLIN hkl$i.dat HKLOUT hkl$i.mtz << END-mtzrwrot 
MONITOR 1000 
INPUT TEXHKL
SYMMETRY 146  
CELL 80.64 80.64 37.52 90 90 120
BATCH $i
TITLE thioins 
END 
END-mtzrwrot
done

sortmtz    HKLOUT thioins_sort.mtz << EOF-sortmtz
# 
# Sort keys since default keys are H K L
#
    H K L M/ISYM BATCH
hkl1.mtz 
hkl2.mtz 
hkl6.mtz 
hkl7.mtz 
EOF-sortmtz
#
rotavata HKLIN thioins_sort.mtz SCALES rot.scale << END-rotavata 
BATCHES 4 
BREFINE ON
BINS 10
CYCLES 8
BADREJECT_FLAGS NOBS =      3  PERCENT =      70 FTWO
MEAN ALL
SCALE UNITY
WIDTH 300
INTENSITIES INTEGRATED
SHIFTS 0.0 1.0
FMAXR 1.0
FSAFE 0.0
ICRYST 100
PROCESS FULL PARTIAL 
SYMMETRY 146 
RECORDS TRUNCATE
ANOMALOUS OFF   
TITL thioins 
SDINFLATE SDFAC = 0.25 SDADD = 0.20
SDREJECT 3.0
SDMONITOR  3.0
SDANOM 3.0
SOUT 1.0
FRCMAX 3.0
END-rotavata

agrovata HKLIN thioins_sort.mtz HKLOUT thioins_agr.mtz  ROGUES baddies << END-agrovata
@rot.scale
END-agrovata

truncate HKLIN thioins_agr.mtz HKLOUT thioins_tru.mtz  << END-truncate
SYMMETRY 146
LABOUT F=F_thio SIGF=SIGF_thio
TITLE
NRES 200
WILSON
TRUNCATE YES
ANOM NO 
END-truncate