! solve a 2-deriv MIR dataset
@solve.setup ! get our standard information read in
logfile mir.logfile ! write out most information to this file.
! summary info will be written to solve.prt

readformatted ! alternatives are readdenzo, readtrek, readcp4_un
merged
premerged ! alternative is unmerged
read_intensities ! alternative is read_amplitudes
nres 400
ratmin 1.5
thorough

Atom definitions with f' and f" values for the 3 wavelengths:
NEWATOMTYPE Lu
AVAL 28.46279907 18.12100029 12.84290028 5.59415007
BVAL 1.68216002 0.14229199 7.33726978 16.35350037
CVAL 2.97572994
FPRIMV -0.75500000
FPRPRV 7.13999987

! 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 with perfect fft for model dat
a

rawnativefile ../66nat20_s-none.mhkl ! native data H K L Iobs Sigma usually
! NOTE: all datafiles must be in the same fo
rmat

derivative 1 ! about to enter information on derivative #1
label deriv 1 Ir4s ! a label for this deriv
atom I
!xyz 0.837 0.046 0.130 ! input heavy atom sites (start from here)
!xyz 0.925 0.072 0.135
!xyz 0.683 0.498 0.016
!xyz 0.307 0.029 0.057
rawderivfile ../66ir4s73_s.mhkl ! data from generate.com
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 4 ! max 2 sites this deriv
cutoff_deriv 25 6.0

derivative 2
label deriv IR4
atom I
rawderivfile ../66Li4Rfc_s-anom.mhkl ! the derivative data is in this file
nsolsite_deriv 2 ! max 2 sites this deriv
inano
noanorefine ! use anomalous differences in phasing
! but not refinement (best option for MIR)
cutoff_deriv 25 6.0

derivative 3 ! about to enter information on derivative #1
label deriv IS5 merge all
atom I
nskip 3
rawderivfile ../66is501_anom4.mhkl !the derivative data is in deriv1.int
!xyz 0.918 0.675 0.118 ! input heavy atom sites (start from here)
nsolsite_deriv 2
inano
noanorefine ! use anomalous differences in phasing
cutoff_deriv 25 6.0

derivative 4 ! about to enter information on derivative #1
label deriv IS2 low res
atom I
nskip 3
rawderivfile ../66is20_s.mhkl !the derivative data is in deriv1.int
!xyz 0.918 0.675 0.118 ! input heavy atom sites (start from here)
cutoff_deriv 25 6.5
nsolsite_deriv 2
inano
noanorefine ! use anomalous differences in phasing

acceptance 0.15 ! accept a new site if it has a
! peak height about 1/3 of avg or more
SCALE_NATIVE ! scale the native dataset
SCALE_MIR ! scale the derivs to the native
!ADDSOLVE
ANALYZE_MIR ! analyze this mir data and set up for SOLVE
SOLVE
EOD