#!/bin/csh -v
# solve.com  -- take 1 mad dataset and solve it
# version that reads ccp4 mtz data file
#
setenv CCP4_OPEN UNKNOWN
solve << end 
logfile solve.logfile            ! write out most information to this file.
resolution 20  2.0               ! you need resolution.  Cell params read
                                 ! from the mtz file.

! get the data from ccp4 file mad_fbar-cad.mtz:
labin FPH1=FL4 SIGFPH1=SIGFL4 DPH1=DANOL4 SIGDPH1=SIGDANOL4
labin FPH2=FL1 SIGFPH2=SIGFL1 DPH2=DANOL1 SIGDPH2=SIGDANOL1
labin FPH3=FL2 SIGFPH3=SIGFL2 DPH3=DANOL2 SIGDPH3=SIGDANOL2 
labin FPH4=FL3 SIGFPH4=SIGFL3 DPH4=DANOL3 SIGDPH4=SIGDANOL3 
hklin ../Mtz/scaleit_PtMAD_L.mtz
! scaled data is all ready

refscattfactors  ! alternative is fixscattfactors

mad_atom pt
lambda 1
label set 1 with 2 pt atoms, lambda 1
wavelength 1.080 
fprimv_mad  -12.813
fprprv_mad    3.9164 

lambda 2
wavelength 1.0711                        ! wavelength value
fprimv_mad  -12.5                        ! f' value at this wavelength
fprprv_mad  10.1971                       ! f doubleprime value

lambda 3
wavelength 1.0721 
fprimv_mad  -25.1193    
fprprv_mad  5.1        

lambda 4
wavelength 0.980
fprimv_mad  -8.26140
fprprv_mad  8.74150

nres 180
nanomalous 5
!
analyze_mad
solve
!--------all done----------
end