::!\bin\sh :: :: Calculations leading up to map correlations. :: Need two maps, and if you want to tabulate the results :: residue by residue, a third "map" output by sfall which :: flags each grid point with the residue which makes the :: largest contribution to it. :: Warning. All grids MUST BE THE SAME!! :: It is probably sensible if you want results tabulated according :: to residue to make this a fine grid, the sfall one should be OK. :: Here is a set of command files to check the map correlation of :: a structure after refinement to the MIR map, :: and to work out real space R factors. :: For map correlation we use 1) The MIR map ( should be dm'ed map) :: 2) An "FC" map :: and 3) the sfall RESMOD map. :: For Real space R factors we also need the FO map phased by the PHIcalc. :: Here we are getting correlations between final coordinates, and initial ones IF NOT EXIST %TEMPRES%\toxd_phase_mir.mtz (echo "! run the mlphare procedure first" 1>&2 && GOTO :EOF) :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: :: Generate atom map with flags for each residue from FINAL coordinates :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: sfall xyzin %TOXD%\toxd.pdb mapout %TEMPRES%\last.map < %SCRIPTWIN%\mapcorpro1.dat :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: :: Calculate sfs for FINAL coordinates - :: Simlest to append output FC and PHIC to MIR mtz file which contains :: MIR phase information, also useful for different map generation. :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: sfall xyzin %TOXD%\toxd.pdb hklin %TEMPRES%\toxd_phase_mir.mtz hklout %TEMPRES%\toxd_phase_mir_sflast.mtz < %SCRIPTWIN%\mapcorpro2.dat :: :: Calculate maps: :: For real space R factor I need Fo and Fc maps.. :: Fo map phased on original coordinates. :: :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: :: Fo map from final coordinates. (used for Real Space R factor) :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: fft mapout %TEMPRES%\folast.map hklin %TEMPRES%\toxd_phase_mir_sflast.mtz < %SCRIPTWIN%\mapcorpro3.dat :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: :: Fc map from final coordinates. :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: fft mapout %TEMPRES%\fclast.map hklin %TEMPRES%\toxd_phase_mir_sflast.mtz < %SCRIPTWIN%\mapcorpro4.dat :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: :: mir map :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: fft mapout %TEMPRES%\fomir.map hklin %TEMPRES%\toxd_phase_mir_sflast.mtz < %SCRIPTWIN%\mapcorpro5.dat :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: :: Correlation residue by residue of final coordinates with mir map :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: overlapmap mapin1 %TEMPRES%\fomir.map mapin2 %TEMPRES%\fclast.map mapin3 %TEMPRES%\last.map < %SCRIPTWIN%\mapcorpro6.dat :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: :: Real space R factor residue by residue of final coordinates :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: overlapmap mapin1 %TEMPRES%\folast.map mapin2 %TEMPRES%\fclast.map mapin3 %TEMPRES%\last.map < %SCRIPTWIN%\mapcorpro7.dat