#!/bin/sh

set -e 

if test ! -f $CCP4_SCR/toxd_sf.mtz; then
  echo '! run sf_calc first' 1>&2
  exit 1
fi

if test ! -f $CCP4_SCR/toxd_phase_mir.mtz; then
  echo '! run the mlphare.exam procedure first' 1>&2
  exit 1
fi

# Calculate m|Fo| - D|Fc| and 2m|Fo| - D|Fc| coefficients from
# native structure factor amplitude and calculated structure
# factor. These are similar to the coefficients output by REFMAC.

# used to distinguish different runs in html logfile
CCP_PROGRAM_ID=run1
export CCP_PROGRAM_ID

sigmaa hklin $CCP4_SCR/toxd_sf hklout $CCP4_SCR/junk << eof
TITLE   MTZ SIGMAA test.
RANGES 10   500      !#  No of bins for analysing agst S, 
PARTIAL              !# Option for Fo-Fc type coefficients
ERROR
LABIN  FP=FTOXD3   SIGFP=SIGFTOXD3   -
       FC=FC_sf        PHIC=AC_sf
LABOUT  WCMB=WWT1     DELFWT=DELWFT1    -
        FWT=FWT1
END
eof

##############################################################
#         Set option COMBINE to combine phase information from
# eg isomorphous  replacement with partial structure
#
#  Calculate structure factors.
#  File toxd_mir.mtz  can be generated using mlphare.sh
sfall \
HKLIN $CCP4_SCR/toxd_phase_mir \
HKLOUT $CCP4_SCR/toxd_sf_mir \
XYZIN $CEXAM/toxd/toxd.pdb \
<< END
TITLE Structure factors calculed for toxd.
GRID 152 96 64    !div CELL by these should give .=. 0.7 A
MODE SFCALC XYZIN HKLIN
RESOLUTION 37 2.1
BINS  60
RSCB 8.0 2.1
SFSG 19
LABIN FP=FTOXD3 SIGFP=SIGFTOXD3 
LABOUT ALLIN FC=FCtoxd PHIC=PHICtoxd
END

# used to distinguish different runs in html logfile
CCP_PROGRAM_ID=run2
export CCP_PROGRAM_ID

sigmaa \
HKLIN  $CCP4_SCR/toxd_sf_mir \
hklout $CCP4_SCR/junk \
<< END-sigmaa
TITLE   Phase combination
RANGES 10   500      !#  No of bins for analysing agst S, 
ERROR
COMBINE  PART 1 

LABI FP=FTOXD3 SIGFP=SIGFTOXD3 PHIBP=PHI_mir WP=W_mir  -
HLA=HLA HLB=HLB HLC=HLC HLD=HLD  -
FC=FCtoxd PHIC=PHICtoxd

LABO PHCMB=PHCMB1 WCMB=FOMCMB1 FWT=FWT1 PHFWT=PHWT1
END
END-sigmaa

#