#!/bin/csh # # solve.com file to run SOLVE/RESOLVE version 2.01 # setenv SYMINFO /usr/local/lib/solve/syminfo.lib # set CCP4 and SOLVETMPDIR and SYMOP variables: # setenv CCP4_OPEN UNKNOWN setenv SOLVETMPDIR /var/tmp setenv SYMOP /usr/local/lib/solve/symop.lib setenv SYMINFO /usr/local/lib/solve/syminfo.lib # # use all system resources: # unlimit # # # command file to use analyze_solve on a SAD dataset # # solve< solve.log logfile solve.logfile resolution 20 3.0 cell 76 28 42 90 103 90 symfile /usr/local/lib/solve/c2.sym readformatted ! readformatted/readdenzo/readtrek/readccp4_unmerged premerged ! premerged/ unmerged read_intensities ! read_intensities/read_amplitudes fixscattfactors ! fixscattfactors/refscattfactors analyze_solve ! do not look for sites...just refine and phase mad_atom se lambda 1 label SAD data for Pt rawmadfile lam1.intensities fprprv_mad 5.0 xyz 0.9770 0.2439 1.1071 ! put sites here xyz 1.1877 0.2625 0.9833 xyz 1.1669 0.2943 0.9205 refinenone ! put this and the next line here to fix xyz refineoccb ! nsolsite_deriv 4 ! 4 atoms max SAD ! solve an SAD dataset EOD #