# solve.com  -- take 2 mad datasets that may or may not
#   be exactly isomorphous, combine them into one pseudo-mir dataset
# and solve it

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

solve <<***
@solve.setup                   ! get our standard information read in
logfile solve.logfile            ! write out most information to this file.

readformatted                  ! alternatives are readdenzo, readtrek
premerged                      ! alternative is unmerged
read_intensities               ! alternative is read_amplitudes
refscattfactors                ! alternative is fixscattfactors

!
!---------first MAD dataset (se atoms)---------
mad_atom se
lambda 1
label set 1 with 2 se atoms, lambda 1
wavelength .9782                        ! wavelength value
fprimv_mad  -10                         ! f' value at this wavelength
fprprv_mad  3                           ! f doubleprime value
rawmadfile lam1_se.intensities          ! datafile
ATOMNAME Se                             ! we're about to enter data on an atom 

lambda 2
wavelength 0.977865
fprimv_mad  -7.5
fprprv_mad  5
rawmadfile lam2_se.intensities

lambda 3
wavelength 0.8856
fprimv_mad  -2
fprprv_mad  3.5
rawmadfile lam3_se.intensities
nres 80
nanomalous 2
!
scale_mad
analyze_mad

!------------------------end of first dataset -------------

new_dataset                   ! tell solve we're about to start a new one

!----------------second MAD dataset (fe atoms) ----------
mad_atom fe   
!
lambda 1
label set 1 with 1  fe atoms, lambda 1
wavelength 1.74               ! wavelength value
fprimv_mad  -9                ! f' value at this wavelength
fprprv_mad  2.5               ! f doubleprime value at this wavelength
rawmadfile lam1_fe.intensities
atomname fe

lambda 2
label Fe PK
wavelength 1.73647
fprimv_mad  -5
fprprv_mad  4.5
rawmadfile lam2_fe.intensities

lambda 3
label Fe RM
wavelength 0.978
fprimv_mad  1
fprprv_mad  1.5
rawmadfile lam3_fe.intensities
nres 80
nanomalous 1
scale_mad
analyze_mad
!--------------------------end of second dataset --------------

!  combine the datasets into one now...

combine

!  solve it...
solve
!--------all done----------

***