subroutine int MAP_DENS int MAP_SOLV real SOLV_RAD ! MAP_SCORE is the map used for the score map ! MAP_FROM contains electron density to be analysed - unit cell map ! SOLV_RAD is the radius for the solvent statistics ! Copy the MIR density into the new MAP_SOLV, set all negative density ! values to zero and Fourier transform it. R-value calculation is show vari MAP_DENS show vari MAP_SOLV show vari SOLV_RAD make map MAP_SOLV from MAP_DENS init 9999 cell real make map MAP_SOLV from MAP_DENS copy !make map MAP_SOLV from MAP_DENS mult make map MAP_SOLV set -99999 0 0.0 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 line ! gaus make map NEW_MAP set -99999 -100 0.0 dele atom sele atom numb natom end fourier map NEW_MAP make map MAP_SOLV from NEW_MAP mult make map MAP_SOLV conj dele map NEW_MAP ! refl move fcalc fwork ! refl sele defined .o asym end solv_flat SOLV_RAD ! refl sele defined .o asym end set ampl phase fwork = fwork * 1.0 * fcalc * -1.0 ! ! make map MAP_SOLV zero ! refl fill-map MAP_SOLV select defined .o asymm end four map MAP_SOLV back make map MAP_SOLV prescale return