#!/bin/csh
#
#   solve.com file to run SOLVE/RESOLVE version 2.01
#
setenv SYMINFO /usr/local/lib/solve/syminfo.lib
#  set CCP4 and SOLVETMPDIR  and SYMOP variables:
#
setenv CCP4_OPEN UNKNOWN
setenv SOLVETMPDIR /var/tmp
setenv SYMOP /usr/local/lib/solve/symop.lib
setenv SYMINFO /usr/local/lib/solve/syminfo.lib
#
#   use all system resources:
#
unlimit
#
# 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  

! solve.setup for test case
resolution 20 3.0
cell 76 28 42 90 103 90
symfile /usr/local/lib/solve/c2.sym


readformatted        ! readformatted/readdenzo/readtrek/readccp4_unmerged
premerged            ! premerged/ unmerged
read_intensities     ! read_intensities/read_amplitudes
fixscattfactors      ! fixscattfactors/refscattfactors

!
!---------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
derivative 2
label deriv 2 set 1, Iodine
rawderivfile der2_i.intensities
ATOMNAME I

!
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 
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 and build a model
#
resolve << EOD > resolve.log 
!solvent_content 0.40        !    solvent fraction 
EOD
#
#  That's it! Now resolve.mtz has your updated phases
#  and resolve.pdb has your model
#