DEF pre-mac-2.lmb.internal pre alpha_rev_70002 aimless_pipe 10:19 03/Feb/16 MacOSX CImportUnmergedList CImportUnmerged crystal name False 1 dataset name False 1 a Cell length a in A b Cell length b in A c Cell length c in A alpha Cell angle alpha in degrees beta Cell angle beta in degrees gamma Cell angle gamma in degrees True True False 0 *? *? CObsDataFile 0 True observed data,derived data,reference data 1,2,3 1 CPdbDataFile 0 True unknown,model,homolog,fragment,heavy atoms 0,1,2,3,4 0 CFreeRDataFile True 0 True CList CObsDataFile 0 observed data,derived data,reference data True 1,2,3 1 CFreeRDataFile 0 True CXmlDataFile True 0 CDataReductionPerformance 0.0 CBoolean False CString Determine Laue group and space group,Match index to reference data,Choose a known or previous solution,No symmetry testing just copy and combine input files True LAUE,MATCH,CHOOSE,COMBINE LAUE CString Default: set primitive orthorhombic groups in order (a<b<c) & allow monoclinic I2 setting of C2,Always set primitive orthorhombic groups in order (a<b<c) & allow monoclinic I2 setting of C2,Use reference setting for primitive orthorhombic & always use C2 rather than I2,Set primitive orthorhombic groups in cell length order (a<b<c) but always use C2 rather than I2 True DEFAULT,CELL_BASED,SYMMETRY_BASED,C2 Setting convention for primitive orthorhombic and centred monoclinic lattices DEFAULT CString Reflection list,Coordinates True HKL,XYZ Reflection list or coordinate list HKL CBoolean False 3 CString Perform search then choose Laue group solution number,Perform search then choose Laue group,Perform search then choose spacegroup,Specify spacegroup and optionally reindex True SOLUTION_NO,LAUEGROUP,SPACEGROUP,REINDEX_SPACE SPACEGROUP CInt CString CString CReindexOperator h k l CBoolean False List batches or batch ranges to exclude from all steps CString 50 CFloatRange Set resolution range (or just high resolution) to cut data for all steps CFloat I/sigma(I) threshold CFloat CC(1/2) threshold CFloat CCell a Cell length a in A b Cell length b in A c Cell length c in A alpha Cell angle alpha in degrees beta Cell angle beta in degrees gamma Cell angle gamma in degrees CWavelength 10.0 Wavelength for file types which lack it CBoolean copy FreeR data from existing set CFloat None 1.0 Fraction in freeR set 0.0 CBoolean False CBoolean False Maybe keep overloads is many are missing CBoolean False Accepting edge observations may increase completeness if needed CBoolean False XDS outliers (MISFITS) are rejected by default CString with automatic default settings,on rotation with secondary beam correction,on rotation axis,constant,No scaling only merge,by batch mode[deprecated] True DEFAULT,SECONDARY,ROTATION,CONSTANT,ONLYMERGE,BATCH define scaling protocol for all runs DEFAULT CBoolean True switch relative B-factor scaling on CString rotation interval,number of bins True SPACING,NBINS spacing for scales along primary beam SPACING CFloat 5.0 None spacing in degrees 6 CInt 1 number of primary scales CString rotation interval,number of bins True SPACING,NBINS spacing for B-factors along primary beam SPACING CFloat 20.0 None spacing in degrees 6 CInt 1 number of primary scales CInt 4 None number of spherical harmonic terms (eg 4 - 6) 6 CString automatic,no tile correction,CCD [default] True DEFAULT,NONE,CCD automatically on for 3x3 ADSC detectors DEFAULT CInt number of tiles on X CInt number of tiles on Y CBoolean False override default outlier rejection CFloat 5.0 5 maximum allowed E to exclude unreasonably large intensities CFloat 6.0 None for >2 observations, reject if more than this SDs 5 CFloat 6.0 None for 2 observations, reject if more than this SDs 5 CFloat 8.0 None for differences between I+ and I-, reject if more than this SDs 5 CBoolean True None increase rejection threshold for large anomalous differences CBoolean False None test for rejections across datasets CString True automatic,explicit batch ranges,by file (for Pointless) AUTO,BYRANGE,BYFILE AUTO CRunBatchRangeList CRunBatchRange 1 1 1 1 CBoolean False Override default SDcorrection CBoolean True None False Refine SDcorrection parameters CBoolean False False Fix sdB parameters CString True INDIVIDUAL,SAME,SIMILAR individual,same,similar SAME None use different, same or similar SDfactors for each run CFloat 0.05 damping factor in SD refinement CFloat 7 None None 0.05 None SD(sdFac) for similarity CFloat 7 None None 3.0 None SD(sdB) for similarity CFloat 7 None None 0.04 None SD(sdAdd) for similarity CBoolean False Set SD correction factors CFloat 7 None None 1.0 None sdFac CFloat 7 None None 0.0 None sdB CFloat 7 None None 0.03 None sdAdd CFloat 10.0 None restraint on sdB value 7 CBoolean CString True COMBINE,PROFILE,SUMMATION combined intensities,profile-fitted intensities,summation intensities COMBINE choose how to use partially-recorded observations None CBoolean True None accept partials with total fraction between these limits CFloat 0.95 7 CFloat 1.05 7 None CBoolean True None check consistency of MPART flags from Mosflm CBoolean False None scale partials which fall below the TEST limit CFloat 0.5 ...down to a minimum fraction None 7 CBoolean False None Details of scaling CBoolean False None False Set number of cycles for scale refinement CInt 10 None Set number of cycles for scale refinement 5 CBoolean False None set minimum I/sd for 1st round scaling CFloat 3.0 7 set minimum I/sd for 1st round scaling CBoolean False set minimum E for 2nd round scaling CFloat 1.0 7 set minimum E for 2nd round scaling None CBoolean False None Restrain successive primary beam scales together CFloat 0.05 7 Restrain successive primary beam scales together with this SD CBoolean False None Restrain successive B-factors together CFloat 0.05 7 Restrain successive B-factors together with this SD CBoolean True None Restrain secondary beam scales to sphere CFloat 0.005 7 Restrain secondary beam scales to sphere with this SD CBoolean Tie B-factors to zero CFloat 10.0 None Tie B-factors to zero 7 CBoolean True Only merge CBoolean False True Use this resolution range in symmetry determination CBoolean False True whether scaling protocol has been explicitly set