# generate 1 mad dataset solve <<*** ! GENERATE 1 MAD DATASET: @solve.setup percent_error 4 coordinatefile coords.pdb iranseed -199753 logfile generate.logfile solvefile generate.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. ! ***