#!/bin/csh
#
#  set CCP4 and SOLVETMPDIR variables:
#
setenv CCP4_OPEN UNKNOWN
setenv SOLVETMPDIR /var/tmp
setenv SYMOP /usr/local/lib/resolve/symop.lib
#
# solve.com  -- take 2 mir datasets that may or may not
#   be exactly isomorphous, combine them into one pseudo-mir dataset
# and solve it
#
solve <<EOD > solve.log
logfile solve.logfile            ! write out most information to this file.

@solve.setup                   ! get our standard information read in


readformatted                  ! or: readdenzo, readtrek, readccp4_unmerged
premerged                      ! alternative is unmerged
read_intensities               ! alternative is read_amplitudes

        !  Comment out next line if you don't know any sites
checksolve                     ! compare sites to input sites below
        !  Comment out next line for non-model data
comparisonfile native.fft      !compare FFT to perfect one in native.fft

!
!---------first MIR dataset (hg, i atoms)---------
rawnativefile native_1.intensities
derivative 1
label set 1 with 1 hg atoms, derivative 1
rawderivfile der1_hg.intensities
ATOMNAME hg
xyz  0.44 0.16 0.38
derivative 2
label deriv 2 set 1, Iodine
rawderivfile der2_i.intensities
ATOMNAME I
xyz  0.23 0.45 0.165

!
scale_native
scale_mir
analyze_mir

!------------------------end of first dataset -------------

new_dataset                   ! tell solve we're about to start a new one

!----------------second MAD dataset (Pt atoms) ----------
rawnativefile native_2.intensities
derivative 1
label set 2 with 1 hg atoms, derivative 1
rawderivfile der1_pt.intensities
ATOMNAME pt 
xyz 0.71241 0.315 0.315
!
scale_native
scale_mir
analyze_mir

!  combine the datasets into one now...

combine

!  solve it...
solve
!--------all done----------

EOD
#
# Now run Resolve to do density modification
# (You can download it from http://resolve.lanl.gov 
# if you do not have it yet) 
#
resolve << EOD > resolve.log 
solvent_content 0.40        !    solvent fraction 
EOD
#
#  That's it! Now resolve.mtz has your updated phases
#
echo 'Here are your SOLVE and resolve files:' 
#
ls -l solve.prt solve.mtz solve.ezd resolve.mtz
#
echo 'All done.'