subroutine int MAP_DENS int MAP_SOLV real SOLV_RAD real SOLV_CUT ! Copy the MIR density into the new MAP_SOLV, set all negative density ! values to zero and Fourier transform it. R-value calculation is make map MAP_SOLV from MAP_DENS init 9999 cell real make map MAP_SOLV from MAP_DENS copy make map MAP_SOLV set -99999 0 0.0 show map MAP_SOLV fourier map MAP_SOLV reflect sele WORK_REFL end shells 10 r-values set vari NEW_MAP = nmaps + 1 make map NEW_MAP from MAP_DENS init -9999 cell real make atom from coor 0.0 0.0 0.0 make map NEW_MAP sele atom numb natom end atom dist SOLV_RAD linea dele atom sele atom numb natom end fourier map NEW_MAP make map MAP_SOLV from NEW_MAP mult dele map NEW_MAP make map MAP_SOLV conj four map MAP_SOLV back make map MAP_SOLV prescale ! Perform the score map analyses (map occupancy in 256 steps) anal ini anal map MAP_SOLV step 256 make map MAP_SOLV anal range SOLV_CUT ! ! ! remove small lonely mask clouds and fill the holes ! ! make map MAP_SOLV + 1 from MAP_SOLV init 9999 copy ! make map MAP_SOLV from MAP_SOLV + 1 remove HOLE_SIZE ! make map MAP_SOLV + 1 from MAP_SOLV init 9999 copy ! make map MAP_SOLV from MAP_SOLV + 1 remove HOLE_SIZE ! make map MAP_SOLV + 1 from MAP_SOLV init 9999 copy ! make map MAP_SOLV from MAP_SOLV + 1 remove HOLE_SIZE ! make map MAP_SOLV + 1 from MAP_SOLV init 9999 copy ! make map MAP_SOLV from MAP_SOLV + 1 remove HOLE_SIZE ! ! make map MAP_SOLV + 1 from MAP_SOLV init 9999 copy ! make map MAP_SOLV from MAP_SOLV + 1 fill HOLE_SIZE ! make map MAP_SOLV + 1 from MAP_SOLV init 9999 copy ! make map MAP_SOLV from MAP_SOLV + 1 fill HOLE_SIZE ! ! Convert the selected parts to a MASK region and copy density into it. ! Set the density of the empty region to, Fourier transform it and ! caluclate R-values. make map MAP_SOLV from MAP_DENS copy return make map MAP_SOLV set -99999 -9000 0.0 fourier map MAP_SOLV reflect shells 10 r-values ! Save the FCALCULATE values in the FWORKSET array and calculate ! an Fobs map reflect set ampl phase fwork = fcalc * 1.0 reflect set ampl fwork = fobs * 1.0 ! or 2 Fobs - Fcalc map. ! reflect set ampl scale fcalc fwork = fobs * 2.0 - fcalc * 1.0 return