#!/bin/csh
#
#  set CCP4 and SOLVETMPDIR variables:
#
setenv CCP4_OPEN UNKNOWN
setenv SOLVETMPDIR /var/tmp
#
# generate 1 mad and 1 mir dataset to solve
#
solve <<EOD

!  GENERATE MAD  and MIR DATASETS:

! dataset 1:   MAD dataset
resolution 20 3.0
cell 76 28 42 90 103 90
symfile /usr/local/lib/solve/c2.sym

percent_error 1
coordinatefile coords.pdb
iranseed -199753
logfile generate_mad.logfile
solvefile generate_mad.prt

mad_atom se                              ! define the scattering factors...
!
lambda 1
label set 1 with 2 se atoms, lambda 1
wavelength 0.9782             ! wavelength value
fprimv_mad  -10              ! f' value at this wavelength
fprprv_mad  3  
ATOMNAME Se
xyz  0.44 0.16 0.38 
occ 1.0
bvalue 20.
ATOMNAME Se
xyz  0.23 0.45 0.165 
occ 1.0
bvalue 20. 
!
lambda 2
wavelength 0.977865
fprimv_mad  -7.5
fprprv_mad  5

lambda 3
wavelength 0.8856
fprimv_mad  -2
fprprv_mad  3.5
!
GENERATE_MAD                            ! generate the MAD dataset now.
!
EOD

solve <<EOD

! NOW DATASET 2 (MIR) 
@solve.setup
! change cell slightly for non-isomorphism:
cell 77 27 43 90 102 90
percent_error 1
coordinatefile coords.pdb
iranseed -189753
logfile generate_mir.logfile
solvefile generate_mir.prt

!
derivative 1
label set 1 with 1  pt atom
atomname pt 
xyz 0.18 0.53 0.77  ! coords
occ 1.0
bvalue 20.

!
GENERATE_MIR                            ! generate the Pt  MIR  dataset now.
!
EOD
# end of generating mad and mir  datasets