#!/bin/csh
#
#  set CCP4 and SOLVETMPDIR variables:
#
setenv CCP4_OPEN UNKNOWN
setenv SOLVETMPDIR /var/tmp
#
#  generate MIR dataset with ano scatterer in native
#
solve  <<EOD

! generate fe-native + MIR dataset

resolution 20 3.0
cell 76 28 42 90 103 90
symfile /usr/local/lib/solve/c2.sym

logfile generate.logfile
solvefile generate.prt
coordinatefile coords.pdb
percent_error  1 
iranseed 31933

! native dataset treated as 1-wavelength Fe data
!
mad_atom fe
lambda 1
label 1.5418 A Fe-native dataset
wavelength 1.5418
fprimv_mad  -1              ! f' value at this wavelength
fprprv_mad  3  
ATOMNAME fe
xyz  0.44 0.16 0.38 
occ 1.0 
bvalue 20 
generate_mad
! now lam_1.intensities = native intensity data at 1.5418 A
end
EOD

solve  <<EOD

! generate fe-native + MIR dataset
@solve.setup
logfile generate_mir.logfile
solvefile generate_mir.prt
coordinatefile coords.pdb
percent_error 4
iranseed 184231 

deriv 1
inano
atom hg
occ 1.0 
bvalue 31.
xyz 0.15 0.25 0.35

deriv 2
inano
atomname hg
occ 1.0
bvalue 25 
xyz 0.51 0.31 0.145
GENERATE_MIR                            ! generate the MIR dataset now.
!  now der1.intensities, der2.intensities have deriv data
!  native.intensities has native data WITHOUT anom data (don't use)
EOD