# generate 2 mad datasets solve <<*** ! GENERATE 2 MAD DATASETS: ! dataset 1 @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. ! *** mv lam1.intensities lam1_se.intensities mv lam2.intensities lam2_se.intensities mv lam3.intensities lam3_se.intensities mv lambda_1.fft dataset_1.fft solve <<***> generate.log ! NOW DATASET 2 (FE) @solve.setup percent_error 2 coordinatefile coords.pdb iranseed -179753 logfile generate_2.logfile solvefile generate_2.prt mad_atom fe ! define the scattering factors... ! 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 atomname fe xyz 0.18 0.53 0.77 ! coords occ 1.0 bvalue 20. lambda 2 label Fe PK wavelength 1.73647 fprimv_mad -5 fprprv_mad 4.5 lambda 3 label Fe RM wavelength 0.978 fprimv_mad 1 fprprv_mad 1.5 ! GENERATE_MAD ! generate the FE MAD dataset now. ! *** mv lam1.intensities lam1_fe.intensities mv lam2.intensities lam2_fe.intensities mv lam3.intensities lam3_fe.intensities mv lambda_1.fft dataset_2.fft # end of generating 2 mad datasets