# generate 2 mir datasets solve <<*** ! GENERATE 2 MIR DATASETS: ! dataset 1 @solve.setup percent_error 4 coordinatefile coords.pdb iranseed -199753 logfile generate.logfile solvefile generate.prt ! derivative 1 label set 1 with 1 hg atoms, derivative 1 cell_deriv 76 28 42 90 103 90 ATOMNAME hg xyz 0.44 0.16 0.38 occ 1.0 bvalue 20. derivative 2 label deriv 2 set 1, Iodine cell_deriv 76 28 42 90 103 90 ATOMNAME I xyz 0.23 0.45 0.165 occ 1.0 bvalue 20. ! GENERATE_MIR ! generate the MAD dataset now. ! *** mv der1.intensities der1_hg.intensities mv der2.intensities der2_i.intensities mv native.intensities native_1.intensities solve <<***> generate.log ! NOW DATASET 2 @solve.setup cell 76 28 42 90 103 90 percent_error 4 coordinatefile coords.pdb iranseed 532131 logfile generate_2.logfile solvefile generate_2.prt derivative 1 label set 2 with 1 Pt atoms, derivative 1 cell_deriv 76 28 42 90 103 90 ATOMNAME pt xyz 0.71241 0.315 0.315 occ 1.0 bvalue 25 GENERATE_MIR ! generate the MAD dataset now. ! *** mv der1.intensities der1_pt.intensities mv native.intensities native_2.intensities # end of generating 2 mir datasets