#!/bin/csh
#
#  set CCP4 and SOLVETMPDIR variables:
#
setenv CCP4_OPEN UNKNOWN
setenv SOLVETMPDIR /var/tmp
setenv SYMOP /usr/local/lib/resolve/symop.lib
#
#  command file to solve an SAD dataset (Se 1-wavelength)
#
#
solve <<EOD > solve.log
!   solve a 2-deriv MIR dataset + anom diffs in native
logfile sad.logfile            ! write out most information to this file.
                               ! summary info will be written to solve.prt
@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 lambda_1.fft    ! compare FFT to perfect one in lambda_1.fft

mad_atom se

lambda 1
label SAD data for Se
rawmadfile lam1.intensities

xyz  0.14 0.36 0.28             ! heavy atom coords (for comparison)
xyz  0.44 0.16 0.38 
nsolsite_deriv 2

acceptance 0.35                 ! accept a new site if it has a
                                ! peak height about 1/3 of avg or more
SAD                             ! solve an SAD dataset
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.'