# generate 1 mad and 1 mir dataset to solve solve <<*** ! GENERATE MAD and MIR DATASETS: ! dataset 1: MAD dataset @solve.setup percent_error 3 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. ! *** solve <<***>> generate_mir.log ! NOW DATASET 2 (MIR) @solve.setup ! change cell slightly for non-isomorphism: cell 77 27 43 90 102 90 percent_error 5 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. ! *** # end of generating mad and mir datasets