#!/bin/sh

set -e

amore hklin $CEXAM/toxd/toxd.mtz hklpck0 $CCP4_SCR/toxd_pck0.hkl <<eof
SORTFUN 
LABIN FP=FTOXD3  SIGFP=SIGFTOXD3
eof

amore xyzin1 $CEXAM/toxd/toxd.pdb xyzout1 $CCP4_SCR/toxd_tabled.pdb \
    table1 $CCP4_SCR/toxd_table1.tab <<eof | tee $CCP4_SCR/toxd_tabling.log
TABFUN 
MODEL 1 
SAMPLE 1 RESO 2.3 
eof

prep_bulk <<eof
$CEXAM/toxd/toxd.pdb 
$CCP4_SCR/toxd_table1.tab   
$CCP4_SCR/toxd_tabling.log  
$CCP4_SCR/toxd_table1.tabs  
$CCP4_SCR/toxd_bulking.inp  
0.35         ! value of ksol 
50.0         ! value of Bsol
1.4          ! value of the solvent radius used for mask
eof

bulking < $CCP4_SCR/toxd_bulking.inp

# Bulk results are used for translation and fitting steps
# We assume we have a rotation solution from somewhere, e.g.
# an Amore ROTING run.

amore hklpck0 $CCP4_SCR/toxd_pck0.hkl table1 $CCP4_SCR/toxd_table1.tabs \
      mapout $CCP4_SCR/toxd_TF <<eof | tee $CCP4_SCR/toxd_traing.log
TRAFUN CB NMOL 1 RESOLUTION 20.0 3.0
SOLUTIONRCD   1  157.12   90.00   73.57  0.0000  0.0000  0.0000  7.3 62.3  8.0 14.7   1
eof

amore hklpck0 $CCP4_SCR/toxd_pck0.hkl table1 $CCP4_SCR/toxd_table1.tabs <<eof
FITFUN NMOL 1 RESOLUTION 20.0 3.0
# Here are the solutions to fit:
  `grep SOLUT_ $CCP4_SCR/toxd_traing.log | sort -r -n +8 -9 | head -99`
eof