diff --git a/reduction_tools/crystfel_split.py b/reduction_tools/crystfel_split.py index 746446f..dcb3673 100644 --- a/reduction_tools/crystfel_split.py +++ b/reduction_tools/crystfel_split.py @@ -51,7 +51,7 @@ def scrub_cells( stream ): # example - Cell parameters 7.71784 7.78870 3.75250 nm, 90.19135 90.77553 90.19243 deg # scrub clen and return - else nan try: - pattern = r"Cell\sparameters\s(\d\.\d+)\s(\d\.\d+)\s(\d\.\d+)\snm,\s(\d+\.\d+)\s(\d+\.\d+)\s(\d+\.\d+)\sdeg" + pattern = r"Cell\sparameters\s(\d+\.\d+)\s(\d+\.\d+)\s(\d+\.\d+)\snm,\s(\d+\.\d+)\s(\d+\.\d+)\s(\d+\.\d+)\sdeg" cell_lst = re.findall( pattern, stream ) xtals = len( cell_lst ) if AttributeError: @@ -157,15 +157,15 @@ def write_crystfel_run( proc_dir, name, chunk, chunk_lst_file, geom_file, cell_f run_sh.write( " --pdb={0} \\\n".format( cell_file ) ) run_sh.write( " --indexing=xgandalf-latt-cell \\\n" ) run_sh.write( " --peaks=peakfinder8 \\\n" ) - run_sh.write( " --integration=rings-grad \\\n" ) + run_sh.write( " --integration=rings-nograd \\\n" ) run_sh.write( " --tolerance=10.0,10.0,10.0,2,3,2 \\\n" ) run_sh.write( " --threshold=10 \\\n" ) run_sh.write( " --min-snr=5 \\\n" ) - run_sh.write( " --int-radius=3,5,9 \\\n" ) + run_sh.write( " --int-radius=5,7,9 \\\n" ) run_sh.write( " -j 32 \\\n" ) - run_sh.write( " --no-multi \\\n" ) + run_sh.write( " --multi \\\n" ) run_sh.write( " --check-peaks \\\n" ) - run_sh.write( " --no-retry \\\n" ) + run_sh.write( " --retry \\\n" ) run_sh.write( " --max-res=3000 \\\n" ) run_sh.write( " --min-pix-count=2 \\\n" ) run_sh.write( " --local-bg-radius=4 \\\n" )