#!/bin/csh -f
#
#
#  phasing on heavy atom
mlphare    HKLIN junk.mtz	\
           DATOUT {$SCRATCH}test.dat	\
           HKLOUT {$SCRATCH}test45.mtz	\
           << 'END-phare'
TITLE Ref and Phasing on Hg derivative of 210H
SYMMETRY 96
RESO 100.0 4.5
ANGLE 10
THRESHOLD 2.5 0.5
PRINT AVF W1RMSE MON 1000 
FHOUT DERIV 1
CYCLES 8
HLOUT
LABI FP=F_h210 SIGFP=SIGF_h210 -
FPH1=F_h210D SIGFPH1=SIGF_h210D -
DPH1=FDANO_h210D SIGDPH1=SIGDANO_h210D 
LABO  PHIB=PHI_B FOM=FOM_B  HLA=A HLB=B HLC=C -
HLD=D
DERIV     h210D 1
DCYCLE KBOV ALL REFC ALL PHASE ALL 
ISOE      260.83  110.17   98.90   73.88   71.58   81.06   92.34  101.85
ATOM   HG    0.024 0.637 0.109  0.44 0.44 BFAC   25.000
ATREF X ALL Y ALL Z ALL OCC ALL AOCC ALL B ALL
END
'END-phare'
#
#!    Extend isomorphously phased file from P212121 to P1
#
cad   hklin1 {$SCRATCH}test45.mtz  \
      hklout {$SCRATCH}expanded45.mtz  \
      << 'END-sfrk'
reso overall 10000 1
cell 82.52 82.52 186.79 90 90 90
SYMM 96
ASUS  1
Labin FILE 1 E1=F_h210D E2=SIGF_h210D -
E3=PHI_B E4=FOM_B
CTYP FILE 1 E1=F E2=Q -
 E3=P E4=W
LabOUT FILE 1 E1=F_h210D E2=SIGF_h210D
END
'END-sfrk'
#
#
# Include FC PHIC for model in correct orientation
#  run lsqkab first to rotate coordinates...
# ********************************************************************
#
lsqkab WORKCD acid_amylase.pdb \
       LSQOP {$SCRATCH}amylase_rot.pdb	\
       << 'END-lsqkab' 
title Rotating model by almn angles
ROTAT EULER  37.8 40.7 31.1
output  XYZ
fit WATOM 1 to 10000
end
'END-lsqkab'
#
#  Dont forget to change the header for the output PDB
# *    lsqkab has rotated the molecule:                              *
# *     Change CRYSTAL and SCALE cards to h210   cell.               *
# ********************************************************************
# 
#
sfall HKLOUT {$SCRATCH}amylase_rot.mtz                \
      XYZIN {$SCRATCH}amylase_rot.pdb                 \
      <<'END-DATA'                     
TITL SFS
MODE SFCALC XYZIN
GRID 168 168 384
reso 0.001 0.25661 20
symm   1
SFSGRP    1
badd 0
ngau 2
LABO  FC=FC PHIC=AC
FORM P FE+2 Zn
end
'END-DATA'
#
#!  Cad again to combine these two files. Work in P1
#
cad hklin1 {$SCRATCH}amylase_rot.mtz  \
     hklin2 {$SCRATCH}expanded45.mtz  \
     hklout {$SCRATCH}h210_phased45.mtz   \
     << 'END-sfrk'
reso overall 10000 4.5
cell 82.52 82.52 186.79 90 90 90
SYMM 1
Labin FILE 1 E1=FC E2=AC 
CTYP FILE 1 E1=F E2=P 
Labin FILE 2 E1=F_h210D E2=SIGF_h210D -
 E3=PHI_B E4=FOM_B
CTYP FILE 2 E1=F E2=Q -
E3=P E4=W
END
#E1=FC E2=AC  ##
#E1=F_h210D E2=SIGF_h210D 
#E3=PHI_B E4=FOM_B
  ##
'END-sfrk'
#
#
#
#!  Phased translation function for isomorphous phases set#
#
#
fft HKLIN {$SCRATCH}h210_phased45.mtz  \
    MAPOUT {$SCRATCH}h210_pos1.map \
    <<endfft
RESO 1000 4.5
list 100
SCALE F1 0.100 0 
SCALE F1 0.100 0 
SYMM 1
axis Y X Z
fftspacegroup 1
phtr
titl  mucolp PHASED TRANSLATION function R READ Hg_pos1 iso phases
grid 168 168 384
xyzlim 0 167 0 167 0 383
binmap
LABI F1=F_h210D PHI=PHI_B  W=FOM_B F2=FC PHI2=AC
END
##  
endfft
#