#!/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 1 mad dataset and solve it
#
solve<<EOD > solve.log
@solve.setup                   ! get our standard information read in
logfile solve.logfile            ! write out most information to this file.

        !  Comment out next line if you don't know any sites
checksolve   			! compare with input solutions as we go
        !  Comment out next line if not using model data
comparisonfile lambda_1.fft	! fft map to compare and get CC as we go
!
readformatted                  ! alternatives are readdenzo, readtrek, readccp4_unmerged
premerged                      ! alternative is unmerged
read_intensities               ! alternative is read_amplitudes
refscattfactors                ! alternative is fixscattfactors
mad_atom se
lambda 1
label set 1 with 2 se atoms, lambda 1
wavelength .9782                        ! wavelength value
fprimv_mad  -9                         ! f' value at this wavelength
fprprv_mad  3.5                           ! f doubleprime value
rawmadfile lam1.intensities          ! datafile
ATOMNAME Se
xyz  0.44 0.16 0.38                  ! heavy atom sites to compare with
xyz  0.23 0.45 0.165 
lambda 2
wavelength 0.977865
fprimv_mad  -8
fprprv_mad  4.5 
rawmadfile lam2.intensities

lambda 3
wavelength 0.8856
fprimv_mad  -2.5
fprprv_mad  3.0
rawmadfile lam3.intensities
nres 80
nanomalous 2
!
scale_mad
analyze_mad
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 0.70        !    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.'