# generate MIR dataset with ano scatterer in native solve <<*** ! generate fe-native + MIR dataset @solve.setup logfile generate.logfile solvefile generate.prt coordinatefile coords.pdb percent_error 1 iranseed 31933 ! native dataset treated as 1-wavelength Fe data ! mad_atom fe lambda 1 label 1.5418 A Fe-native dataset wavelength 1.5418 fprimv_mad -1 ! f' value at this wavelength fprprv_mad 3 ATOMNAME fe xyz 0.44 0.16 0.38 occ 1.0 bvalue 20 generate_mad ! now lam_1.intensities = native intensity data at 1.5418 A end *** solve <<***>> generate_mir.log ! generate fe-native + MIR dataset @solve.setup logfile generate_mir.logfile solvefile generate_mir.prt coordinatefile coords.pdb percent_error 4 iranseed 184231 deriv 1 inano atom hg occ 1.0 bvalue 31. xyz 0.15 0.25 0.35 deriv 2 inano atomname hg occ 1.0 bvalue 25 xyz 0.51 0.31 0.145 GENERATE_MIR ! generate the MIR dataset now. ! now der1.intensities, der2.intensities have deriv data ! native.intensities has native data WITHOUT anom data (don't use) ***