::!/bin/sh :: scala-complete.exam :: :: A run-all script which runs pointless, scala, truncate & sfcheck with :: some real cubic insulin data (see bug :: 3129) with the intention of :: making use of a wider list of keywords for these programs. The resulting :: reflection file may also be used in a refmac RB refinement example. :: :: Data used comes from SRS 14.2 measured by John Cowan. :: :: bug # 3192 - run-all examples produce harvest files - well to counteract :: this here set HARVESTHOME to somewhere in $CCP4_SCR set HARVESTHOME=%CCP4_SCR% :: run pointless - though we know the data are in the correct pg pointless hklin %DATA%\insulin_unmerged.mtz hklout %CCP4_SCR%\sc-exam-in.mtz < %SCRIPTWIN%\scala-complete1.dat :: run reindex to put the correct spacegroup for insulin - I213 - into :: the header reindex hklin %CCP4_SCR%\sc-exam-in.mtz hklout %CCP4_SCR%\sc-exam-i213.mtz < %SCRIPTWIN%\scala-complete2.dat :: now sort the data sortmtz hklin %CCP4_SCR%\sc-exam-i213.mtz hklout %CCP4_SCR%\sc-exam-sort.mtz < %SCRIPTWIN%\scala-complete3.dat :: and run scala scala hklin %CCP4_SCR%\sc-exam-sort.mtz hklout %CCP4_SCR%\sc-exam-scale.mtz scales %CCP4_SCR%\sc-exam.scales rogues %CCP4_SCR%\sc-exam.rogues plot %CCP4_SCR%\sc-exam.plot rogueplot %CCP4_SCR%\sc-exam.rogueplot correlplot %CCP4_SCR%\sc-exam.correlplot normplot %CCP4_SCR%\sc-exam.normplot < %SCRIPTWIN%\scala-complete3.dat :: run scala again for output unmerged - this is to provide test data for a :: new chef example scala hklin %CCP4_SCR%\sc-exam-sort.mtz hklout %CCP4_SCR%\sc-exam-scale-unmerged.mtz scales %CCP4_SCR%\sc-exam-unmerged.scales rogues %CCP4_SCR%\sc-exam.rogues plot %CCP4_SCR%\sc-exam.plot rogueplot %CCP4_SCR%\sc-exam.rogueplot correlplot %CCP4_SCR%\sc-exam.correlplot normplot %CCP4_SCR%\sc-exam.normplot < %SCRIPTWIN%\scala-complete5.dat :: and then truncate truncate hklin %CCP4_SCR%\sc-exam-scale.mtz hklout %CCP4_SCR%\sc-exam-trunc.mtz < %SCRIPTWIN%\scala-complete6.dat :: and finally add the FreeR flag freerflag hklin %CCP4_SCR%\sc-exam-trunc.mtz hklout %CCP4_SCR%\sc-exam-free.mtz < %SCRIPTWIN%\scala-complete6.dat