#  command file to solve a 2-deriv MIR dataset using ccp4 mtz input
#  It looks just like one_mir_dataset.html except it has LABIN and HKLIN
#  and it has no rawnativefile or rawderivfile and no scale_native or 
#  scale_derivative


# CCP4_OPEN environmental variable set to UNKNOWN so file overwriting will work
setenv CCP4_OPEN UNKNOWN

solve <<EOD
!   ccp4 mtz file input
!   solve a 2-deriv MIR dataset
logfile mir.logfile            ! write out most information to this file.
                               ! summary info will be written to solve.prt
resolution 20 3                ! you need resolution.  space group and cell
                               ! dimensions read from mtz file.
!  get the mtz file information and read it in:
labin FP=FP SIGFP=SIGFP FPH1=FPH1 SIGFPH1=SIGFPH1 DPH1=DPH1 SIGDPH1=SIGDPH1
labin FPH2=FPH2 SIGFPH2=SIGFPH2 DPH2=DPH2 SIGDPH2=SIGDPH2
hklin mir_fbar-cad.mtz
!  now we're ready with scaled data

derivative 1                   ! about to enter information on derivative #1
label deriv 1 HG               ! a label for this deriv
atomname hg
inano                          ! You need to tell it if anomalous diffs are
                               ! to be used
noanorefine                     ! use anomalous differences in phasing
                                ! but not refinement (best option for MIR)
nsolsite_deriv 2                ! max 2 sites this deriv

derivative 2
label deriv 2 also hg
atomname hg
inano
noanorefine                     ! use anomalous differences in phasing
                                ! but not refinement (best option for MIR)

acceptance 0.35                 ! accept a new site if it has a
                                ! peak height about 1/3 of avg or more
nsolsite 2                      ! number of sites per deriv
                                ! (use nsolsite_deriv to set individual values) 
ANALYZE_MIR                     ! analyze this mir data and set up for SOLVE
SOLVE
EOD