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The isotropic equivalent is :: exp(-B (sin**2(theta)/lamda**2) ) = exp(-0.25( h**2 * (a*)**2 * B + k**2 * (b*)**2 * B + l**2 * (c*)**2 * B + 2*k*l*(b*)*(c*)*cosAS*B + 2*l*h*(c*)*(a*)*cosBS*B + 2*h*k*(a*)*(b*)*cosGS*B)) For derivative : beta matrix - array elements beta11 beta12 beta13 beta21 beta22 beta23, beta31 beta32 beta33 The equivalent isotropic temperature factor is This gives a spherical temperature "volume" equal to the ellipsoidal "volume",FPHFP(A,I4)(A,F8.5)(A,F10.4)(A,A4)(1X,A)(a)(//,2(1x,a,/),/,4(1x,a,/),/,3(1x,a,/))(/,1x,a,i2,a,a64,/,1x,a,i2,/)(3x,a)(7x,a20)(2(/,3x,a))(7x,a,1x,a20,5x,3a)(2(1x,a,/))(7x,2a)(7x,a)(1x,2a,/,1x,2a)(7x,a,/,7x,2a,/,7x,2a)(2(7x,a,/),7x,a,/,7x,3a)(7x,a,/,7x,a)(10x,a,a,/)(1x,a)(/,1x,a,a1,a,/,1x,a)(1x,2a)(1x,a,/,1x,a)(2(1x,a,/),1x,a)(5(1x,a,/))(2x,a,a20,2(/,2x,a),/)(/,2(1x,a,/))(3(1x,a,/))(2(1x,a,/),/,3(1x,a,/))(1x,a,i2,a,a30,/,1x,a)(5x,a20,5x,a,a)(/)(/,1x,a,/)(/,A,/) Run through SCALEIT NCYC Maximum number of cycles TOLR Tolerance ABSAbsolute convergence limitInvalid subsidary keyword CONV HKLMODF **** Illegal derivative specification in EXCLUDE ****SIG Sigmaall Fs: FP or FPHn < < * F FMAX Fmax DMAX Error?? - do you want anom cutoff for FP? Abs(Dmax) DIFF Error?? - you cannot have a DIFF cutoff for FP! Abs(Diff) F assigned without a SIGMA: label **** PROGRAM TERMINATED ** FP= FPH= DP assigned without a SIGMA: label *** Cannot use REFINE and ANALYSE together *** Calculate scales WITHOUT any sigma weighting. *** You CANNOT use REFINE and ANALYSE together ***SCALISOTANISWILS **** Illegal derivative specification in SCALE **** **** Illegal to mix different SCALE types **** **** Illegal to give scale factor for FP ****Calculate scales WITH sigma weighting. Do Scatter plots of scales Automatic scaling of all columns in given datasets ** Input error ** ** REFINE ANISO set as default **inpHKLIN No input file???????AUTOMATIC COLUMN SELECTION==========================The program will use DATASET information from the MTZ fileto identify all scalable columns for each specifiedderivative i.e. FPH, DPH, IMEAN etc and apply the scalefactor to all these columns.This is a new feature and there may be problems -check the information below for warnings or errorsand report any problems to ccp4@dl.ac.ukDataset is and is assigned to be derivative The following columns were defined by LABIN:The following additional columns will have the samescale factor applied automatically:Column(type )You haven't set SIGFPH for this derivative and this is likely to cause a problemMust be the sigma of an anomalous difference DPHMust be the sigma of an average intensity ImeanThis must be sigImean...This must be sigDPH...WARNING: both sigImean and sigDPH have been setSo this must be the sigma of something else.The last assigned column was type DGuessing that this is the sigma of DPHIt will be multiplied by the calculated scale factorSIGDPH is already assignedThe last assigned column was type JGuessing that this is the sigma of the average intensity Imeanmultiplied by the calculated scale factor squaredSIGIMEAN is already assignedDPH has not yet been assigned a sigma..Guessing that this is SIGDPHIMEAN has not yet been assigned a sigma..Guessing that this is SIGIMEANAssigned to label What is this the sigma of? I need some clues!** All the labels with column type have alreadybeen assigned for this derivativeToo many anomalous differencesToo many F(+) and/or F(-)s in this dataset?Too many sigma F(+) and/or sigma F(-)s in this dataset?Too many I(+) and/or I(-)s in this dataset?Too many sigma I(+) and/or sigma I(-)s in this dataset?Could it be a misassigned column type?This might be an FPH(+) or FPH(-) mis-labelled asan FPH - looking for spare labels of type G ...This might be an I(+) or I(-) mis-labelled as an IMEAN - looking for spare labels of type K ...The last column I looked at was assigned as anFPH(+) or FPH(-) - maybe this is its sigma?Looking for spare labels of type L ...I(+) or I(-) - maybe this is its sigma?Looking for spare labels of type M ...Ok - assigned to label The automatic column selection has failed.This may be because some columns in the MTZ filehave the wrong type, or because a single datasetcontains more than one derivative.Examine the messages above for more information.Error in AUTOmatic column selection** SIGIMEAN has been assigned to column So it will be multiplied by the SQUARE ofthe scale factor - check that this is correct.* Automatic column selection completed ** You should check the above output for errorsThe selection may not be correct - for example, sigmasmaybe wrongly assigned, or some columns may have beenselected against type.Check automatic selection output carefully for errors!** INCONSISTENT SCALING WITHIN DATASETS(S)You are applying the scale factor to some columns butnot to others within the following dataset(s).This is not advised - use the AUTO keyword toautomatically scale all the columns in a singledataset, or else specify them explicitly using LABIN.** Dataset = is not being scaled consistentlyIt is recommended that the following columns inthis dataset are also scaled:type No dataset information was found in the input MTZ fileAutomatic scaling of datasets cannot be performed withoutthis information No dataset info for AUTO keywordoutHKLOUToverall scaleisotropic scaleanisotropic scale *** WARNING: no scales will be refined *** *** No SIG column for this derivative *** *** No symmetry defined *** (//1X,A)(//)(////,a,/,a,/,a)(a,/,a) **** Too many indices: increase MAXINX in SCAPLY **** ** Array too small in SCAPLY (MAXINX) **appscaAPPLICATION OF SCALES AND ANALYSIS OF DIFFERENCES ERROR Termination ERROR - Termination ========= ========= ========= ========= ERROR - Termination Least squares line : Gradient - intercept SUMDEL Npoints Gradient should be 1 for 2 equivalent data sets Gradient should be >> 1 for derivative v native data sets $TEXT:reference: $$ Normal probability $$ Dave Smith and Lynne Howell ( J.Appl. Cryst 1992 25 81-86) $$ $$ $$(/A,I8) ** Illegal scale type ** -- Cycle Number:(/A/) **** No reflections accepted ****** No reflections **------------------------------------------------------------tocContentsMessage number 00000000Last system error message:: WARNING: $TEXT:Warning: $$ comment $$ ('CCP4 software suite: library version ', A)('CCP4 software suite: patch level ', A)('Program: ', A)NOHTMLNOSUMMUse: -d filenameUse: -e filename; version Ignoring switch CINCLCINCL:environ path name too longSYS$LOGINHOMESYS$LOGIN:Opening file FREADONLY#!Too many logical names in environ file: =Missing = in environ file: .Bad extension in environ file: default.def path name too longMissing = in defaults file: Processing Command Line ArgumentsUse: ...End of pre-processing stageError reading environ or default file(' **CCPOPN ERROR** Invalid parameters in call',/)**CCPOPN ERROR** Invalid parameters in callTERMCCP4_OPENUNKNOWNNL:nl:/dev/nullUNFORMATTEDFORMATTEDSEQUENTIALDIRECTDELETEKEEPWORDSFORTRANLISTSCRATCHCCPOPN Logical name has no associated file name Open failed: File: Logical name: , Filename: $Date: / /1920(A,3I4,F8.1,A,F8.1)CENTR: CENTRIC not called firstCENTPHASE: CENTRIC not called firstCENTPHASE: This is not a centric reflection!CENTPHASE: There are no centric zones defined! Centric phase possibilities or CURWIN Illegal number in field Real number expected at end of line(' ERROR with label assignments ',A,' and ',A)(' Neither ',A,' nor ',A,' recognised')(' OR maybe ',A,' has been assigned twice ')ERRWIN Error this program has no PROGRAM LABELS **** Warning no argument given for LABIN ERROR Program label assigned twiceInput column assignment does not match program labels **** Error !!!! for LABIN **** **** NOT ENOUGH ARGUMENT PAIRS of type Prog_label = User_label(' OR maybe ',A,' has been assigned twice')**** Warning: no argument given for LABIN **** Not enough argument pairs of type (A,I3,A,1X,I1,1X,A)(10A)(15I5)From LRASSN : Index is out of range (allowed 1..From LRASSN : User input label does not match any file labelFrom LRASSN : Program Label was not assigned* Input Program Labels :* Input File Labels :* Lookup Table : the number indicates the input column no.* Array element n corresponds to the nth program labelFrom LRASSN : Column type for program label does not match - file label is Error in label assignmentsFrom LRCELL : IndexFrom LRCLAB : IndexFrom LRCLID : IndexFrom LRINFO : IndexMTZ:V1.1 (A,A,I3,A)(A,I3)(A,I6)(A,I4,A,A,A,A,A)(A,I4,A,I4)(A,I4,A,A,I4,A)(A,I3,A,A,I3,A)(A,I4,A,I4,A)(I3)From LROPEN : IndexFrom LROPEN : Wrong index in call, files already open for read AND write on index pretty seriousFrom LROPEN : Wrong index in call, file already open for read on index all header info will be lost write on index output header may be corruptedRO WARNING: no architecture information in file -- assuming native.? From LROPEN : Error reading 1st record of MTZ fileMTZ From LROPEN : File is not an MTZ fileHEADER INFORMATION FROM INPUT MTZ FILE ON INDEXVERSMTZ:V1.1 MTZ version of file incompatible with this version of the softwareMTZ file, Version Stamp TITLNCOL From LROPEN : too many batches in file, maximum isCELLSORTSYMIFrom LROPEN : Unrecognised Lattice type in header, set to PSYMMFrom LROPEN : An error occured reading symmetry from header, No symmetry information storedRESOVALMCOLUFrom LROPEN : Column Label has unrecognised type () - set to RNDIFPROJCRYSDCELDWAVBATCFrom LROPEN : Batch information in MTZ header inconsistentFrom LROPEN : Illegal keyword in MTZ header - line ignoredFrom LROPEN : Header indicates columns, but minimum allowed columns in MTZ file is columns, but there were column labels in header datasets, but PROJECT records in header symmetry ops, but ops were present in header batches, but serial numbers presentMTZHISTMTZBATSMTZENDOFHEADERSFrom LROPEN : Unrecognised line in MTZ file header - file may be corrupt, continuing ...From LROPEN : MTZ header indicates that file is standard MTZ but there are batch headers present - ignoring them Changing "rhombhedral" to "hexagonal" Changing "hexagonal" to "rhombhedral"(2A,3I4,2A,F10.6)From LRREFF : IndexFrom LRREFF : There is no file open for read on indexFrom LRREFF : Error reading file - only words transferred, wantedFrom LRREFF : S value outside range from header, reflection S =Corrupt MTZ file?(2A,3I4,A,F10.6)From LRREFL : IndexFrom LRREFL : There is no file open for read on indexFrom LRREFL : Error reading file - onlyFrom LRREFL : S value outside range from headerFrom LRREFM: IndexFrom LRREFM : There is no file open for read on index(A,I2)From LRREWD : IndexFrom LRREWD : There is no file open on indexFrom LRRSOL : IndexFrom LRSYMI : IndexFrom LRSYMM : Index(A4,1X,I8,1X,I12,1X,I8)(A4,1X,6F10.4)(A4,1X,5I4)(A6,1X,2I3,1X,A1,1X,I5,1X,A,1X,A)(A4,1X,2F12.5)(A4,1X,A4)(A4,1X,F18.5)(A6,1X,A,1X,A,1X,2F17.4,1X,I4)(A6,1X,A,1X,A,1X,2F17.4)(A4,1X,I8)(A7,1X,I7,1X,A)(A5,3X,I7,1X,6F10.4)(A6,2X,I7,1X,F10.5)(A5,1X,12I6)(A7,1X,I3)(A7)(A15)From LWCLOS : IndexVERS MTZ:V1.1 TITLE SYMINFSYMM NANCOLUMNNDIFFRNPROJECTCRYSTALDATASETDCELLDWAVELBATCHEND MTZ HEADER INFORMATION FOR OUTPUT MTZ FILE ON INDEX(A,I2,A)From LWOPEN : IndexFrom LWOPEN : File already open for write on index - disaster!NEWFrom LWREFL : IndexFrom LWREFL : There is no file open for write on index(A,I3,A)From LWTITL : IndexFrom LWTITL : New title is too long, truncated to charsFrom LWTITL : Title is too long, truncated to(A,I4,A) ***** WARNING - MORE THAN ITEMS IN THIS LINE - IGNORING THE REST****(A,I5,A/1X,A) *** WARNING - More than characters in (continued) line *** *** Parsing truncated line beginning with:CommentHLPWIN Can't open file Data **** Incorrect (0.0) CELL element in subroutine rbfro1?? ****Resolution missing No symmetry data !!!Warning: symmetry already givenWarning: R switched to H-r-m-kBINSORT_VERBbinsortBINSORT_NAMEBinsort -- failed to handle I/O pipes to the parent processmalloc failed in SRTBEG %d%c:%c:%d:%d:%x%c:%c:%d:%d binsortint -- calling program "%s" binsortint -- argument #%d = "%s" Trying to execute binsortTrying to fork for binsortwrCBINCHTMLCCP_PROGRAM_IDCCP_SUPPRESS_HTMLCCP_SUPPRESS_SUMMARY ERROR in s/r GETELAPSED calling ETIME(1X, A)()UGERR4.2.24.2 CCPDPN: illegal status : CCPDPN: illegal type: (Z8.8)(I5.5)Non standard logical name Too many logical namesundeflibprtbesdicCLIBDCLIBD:CLIBD not defined/.scrscrCCP4_SCRCCP4_SCR:CCP4_SCR not definedinCannot find file Cannot create environment variable Cannot create logical name BYTES*** Warning*** Error*** Program Terminated *** Unrecognised errorProgram continuing ...From LRID : Index(I8,1X,A,' / ',A)(9X,A)(9X,6F10.4)(9X,F10.5)(A,I7)(A,F18.2,A)(200I4)(A,1X,A,2X,2I19,1X,I8)(A,1X,A,2X,2I19)(A,1X,A,2X,2F19.4,1X,I8)(A,1X,A,2X,2F19.4)(6F10.4)(2F12.5,6X,A,F9.3,A,F9.3,A)(5I6)(A,I4,6X,A)(A,A,A,I5,A)From LHPRT : Index* Title:* Number of Datasets =* Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:* Number of Columns =* Number of Reflections =* Missing value set to NaN in input mtz file* Missing value set to in input mtz file* Missing value set to NaN in output mtz file in output mtz file* Number of Batches =* Column Labels :* Column Types :* Associated datasets :* Column Labels, Types, Ranges [and Dataset IDs] :* Cell Dimensions :* Resolution Range :( - A )* Sort Order :* There is no sort order recorded in the MTZ header* Number of Symmetry Operations = * Number of Primitive Operations = * Space Group =* Lattice Type = * Point Group Name = * Symmetry Operations :* Space group = (number From LRCLOS : IndexFrom LRHDRL : Error reading header record from MTZ file, want 80 bytes, got CUNLINK: Can't unlinkCCPALC: can't allocate memoryBad attribute in QOPEN: (4I8)(A,A,I2,A)RBATHD error: Error reading batch header record from MTZ file, only words read **Symmetry Operator ERROR** **Invalid Character... ** **Blank Operator Field****Symmetry Operator ERROR****No Operator****Last General Position is INCOMPLETE****SYMMETRY OPERATOR ERROR**(A,A,I2,A,I8)From LRBRES : IndexFrom LRBRES : File open on index is NOT a multi-record file has no batch number From LRBSETID : IndexFrom LRBSETID : no batches present to read!From SET_MAGIC : Index(A,I3,5X,A)(4F6.2)SYMTR3: character array too short(I1,A1)(1X,A1), Symmetry(A,4I8)BH BHCH (A,I2,A,I2,A)From LWHIST : IndexFrom LWHIST : too many history lines ( lines written(1X,A,A,A)(A,I5)(A,A,I5,A)(A,A,A,A)SYMOP 1MSYMLB3: the supplied spacegroup name "" is an integerMSYMLB3: resetting spacegroup number to MSYMLB3: Error in format of SYMOP file: PABCIRCUPGHEMSYMLB3: Problem with sym op - determinant ne -+1 space group number in SYMOP fileMSYMLB3: Spacegroup returned as zero - the supplied spacegroup name was not found in the SYMOP file Symm operators and have a problem.MSYMLB3: No symmetry information for space group numberMSYMLB3: Symmetry operators are not a closed group Something wrong for space group number(A,I4,2F6.1,4(/,4F10.3)) NSYM REAL RECIP ROTUSERLOGNAMECCPNUN: Can't find an unused unit;From LPHIST : Index* There is no History information in this MTZ file* HISTORY for current MTZ file : w+r+Memory allocation failedCCP4_USTENV: Memory allocation failedCCP4_QOPEN: can't open CCP4_QOPEN: error unlinking CCP4_QOPEN: fseek failed onNATIVEMTZCONVERT_FROMBEIEEELEIEEEVAXCONVEXNATIVECCP4_QRARCH: seek failed on CCP4_QRARCH: can't read machine stamp in CCP4_QWARCH: seek failed on CCP4_QWARCH: can't write machine stamp to CCP4_QCLOSE: qopen not yet calledCCP4_QCLOSE: failed on CCP4_QMODE: qopen not yet calledCCP4_QMODE: bad modeCCP4_QREAD: qopen not yet calledCCP4_QREAD: seek error on file CCP4_QREAD: i/o error on CCP4_QREAD: bad file real type in conversionCCP4_QREAD: bad file integer type in conversionCCP4_QREAD: bad native real type in conversionCCP4_QREAD: Bad modeCCP4_QREADC: qopen not yet calledCCP4_QREADC: seek error on file CCP4_QREAD:C i/o error on CCP4_QWRITE: qopen not yet calledCCP4_QWRITE: seek failed on CCP4_QWRITE: i/o error (may be out of disc space): CCP4_QWRITC: qopen not yet calledCCP4_QWRITC: seek failed onCCP4_QWRITC: i/o error (may be out of disc space): CCP4_QSEEK: qopen not yet calledCCP4_QSEEK failed -- maybe corrupt file: CCP4_REWIND: qopen not yet calledCCP4_REWIND failed -- maybe corrupt file: CCP4_QBACK: qopen not yet calledCCP4_QBACK failed on CCP4_QSKIP: qopen not yet calledCCP4_QSKIP failed on CCP4_QINQ: qopen not yet calledCCP4_QINQ: seek failed on CCP4_QLOCATE: qopen not yet calledCCP4_ISNAN: bad nativeFT%oFailure in ccp4mallocFailure in ccp4reallocFailure in ccp4calloc(1X,A,I2)(1X,A,I2,A,A) (Q)QOPEN: bad mode: diskio.dft(Q)QOPEN status changed from NEW to UNKNOWN for (Q)QOPEN NEW file already exists: (Q)QOPEN failed - no streams left(Q)QOPEN Logical name (Q)QOPEN failed - File name: (Q)QOPEN: file opened on unit Status: Logical Name: Filename: (1X,A,I3,A,I3)(A,4X,I4)(A,4X)(A,4X,I3)(4(2X,F8.3))(I4,A) Reciprocal space symmetry operator same as PG23PG432PG422PG321PG622PG312PG222PG2APG2PG1PG2CPG3PG4PG6 Number of primitive symmetry operators Number of symmetry operators The point group for these symmetry operators is Resorted symmetry( all primitives first) **** ICENTR gives axis of centering ***** No centering (P spacegroups) Centering around a-axis (A spacegroups) Centering around b-axis (B spacegroups) Centering around c-axis (C spacegroups) Centering on all faces (F spacegroups) Body centering (I spacegroups) Rhombohedral centering (R spacegroups with hexagonal axes) (NOTE: R-spacegroups with rhombohedral axes have ICENTR = 0 !) **** Screw axes are: ***** fold screw axis along A fold screw axis along B fold screw axis along C *** KLASS: a crystal class name used in MDF files *** TRICLINIC 1_BAR (PG1) sgs 1 MONOCLINIC I 2/M (PG2) B-UNIQUE sgs 3 - 5 ORTHORHOMBIC MMM (PG222) sgs 16 - 24 TETRAGONAL I 4/M (PG4) sgs 75 - 80 TETRAGONAL II 4/MMM (PG422) sgs 89 - 98 TRIGONAL I 3_BAR (PG3)HEXAGONAL AXES sgs 143-146 TRIGONAL II 3_BAR (??) RHOMBOHEDRAL AXES sgs 146 TRIGONAL III 3_BAR1M (PG312) sgs 149,151,153 TRIGONAL IV 3_BARM1 (PG321)HEXAGONAL AXES sgs 150,152,154,155 TRIGONAL V 3_BARM1 (??)RHOMBOHEDRAL AXES sgs 155 HEXAGONAL I 6/M (PG6) sgs 168 - 173 HEXAGONAL II 6/MMM (PG622) sgs 177 - 182 CUBIC I M3_BAR (PG23) sgs 195 - 199 CUBIC II M3_BARM (PG432) sgs 207 - 214 MONOCLINIC II 2/M (PG2c) C UNIQUE sgs 3 - 5 MONOCLINIC III 2/M (PG2a) A UNIQUE sgs 3 - 5Floating ExceptionIOT TrapQuit signalInterruptKilledTrace trapbad stringformat too complicated: unknown code in do_fio: %d %s do_fiofmtstartiosfelist output starts_catwrite startendfilestartintinwriterecendread startr+wmalloc failureopenfort.%ldno spacesdfuSTOP statement executed NOYESZERONULLgetenv_bad repetition countinvalid integerexponent fielde%ldinvalid numbercomplex formatlreadno starno real partno commano imaginary partno )logicalundelimited character stringlist iostlerliolist innmLbuf overflownon-positive record numbercan't append to file'new' file existscan't write filecan't read filesubscript out of boundssubstring out of boundsinvalid array sectionsubscript for scalar variablevariable count incorrectno end recordvariable not in namelistbad namelist namebad variable typebad logical input fieldread unexpected characterout of free spaceincomprehensible list inputtruncation failed in endfileoff end of recordunit not connectedcan't stat filenull file namecan't backspace filesequential io not alloweddirect io not allowedunformatted io not allowedformatted io not allowedillegal unit numbererror in format%s: illegal error number %d %s: end of file %s: %s apparent state: unit %d named %s (unnamed) apparent state: internal I/O last format: %s externalinternalformattedunformattedsequentialdirectreadingwritinglately %s %s %s %s IO%s %.9Gunknown type in liomalloc(%u) failure in %s left offw_ed, unexpected code: %d w_ned, unexpected code: %d 0123456789ABCDEFrd_ed, unexpected code: %d rd_ned, unexpected code: %d %#.*E%+.2d+00%#.*f`!@?@o7 ?@3E? @@@@MbP?s*>? _&{??$@? #<?̼+333?@8%I=A>'73 @ڹ))( ioT?@$@2n A(/////31x,a11, DERIVATIVE TO NATIVE SCALING,/,31x,========================================,/)(/,/, Position of Native F ,i5,/, Position of Derivative F ,i5,/, Number of Cycles ,i5,/, Convergence Limit ,f10.6,/,/)(/ Derivative has Anomalous Difference to be Scaled,/)`HHI`(// Histogram showing distribution of differences//5x,Table shows the number of reflections in bins, of difference, for each resolution shell,/,5x,Bins are headed by the difference corresponding, to the mid-point of each bin/)(/1x, d ,17i6/)(1x,f8.2,17i6)(/1x, Total,17i6/)JmKKK75  (//, *****************************************************,/, *** ANALYSIS OF TEMPERATURE FACTORS *** ,/, *****************************************************,/, Remember: the scale is applied to the derivative F as,/, (derivative scale)*, exp( - (B11*H**2 + B22*K**2 + B33*L**2 + , 2*(B12*H*K + B13*H*L + B23*K*L) ) ))(// Latent roots and vectors of "BETA" - /, Vectors are relative to orthogonal axial system parallel to, a* cXa* c,/)(// LAMBDA,i3,5x,f15.8,5x,3(/35x,f15.3), length,f8.4)`M @`N`OTITLRESOSYMMCONVGRAPEXCLLABIANALNOWTREFISCALWEIGSCATAUTOEND H K L FP SIGFP FPH1 SIGFPH1 DPH1 SIGDPH1 FPH1(+) SIGFPH1(+) FPH1(-) SIGFPH1(-) IMEAN1 SIGIMEAN1 I1(+) SIGI1(+) I1(-) SIGI1(-) FPH2 SIGFPH2 DPH2 SIGDPH2 FPH2(+) SIGFPH2(+) FPH2(-) SIGFPH2(-) IMEAN2 SIGIMEAN2 I2(+) SIGI2(+) I2(-) SIGI2(-) FPH3 SIGFPH3 DPH3 SIGDPH3 FPH3(+) SIGFPH3(+) FPH3(-) SIGFPH3(-) IMEAN3 SIGIMEAN3 I3(+) SIGI3(+) I3(-) SIGI3(-) FPH4 SIGFPH4 DPH4 SIGDPH4 FPH4(+) SIGFPH4(+) FPH4(-) SIGFPH4(-) IMEAN4 SIGIMEAN4 I4(+) SIGI4(+) I4(-) SIGI4(-) FPH5 SIGFPH5 DPH5 SIGDPH5 FPH5(+) SIGFPH5(+) FPH5(-) SIGFPH5(-) IMEAN5 SIGIMEAN5 I5(+) SIGI5(+) I5(-) SIGI5(-) FPH6 SIGFPH6 DPH6 SIGDPH6 FPH6(+) SIGFPH6(+) FPH6(-) SIGFPH6(-) IMEAN6 SIGIMEAN6 I(+)6 SIGI6(+) I6(-) SIGI6(-) FPH7 SIGFPH7 DPH7 SIGDPH7 FPH7(+) SIGFPH7(+) FPH7(-) SIGFPH7(-) IMEAN7 SIGIMEAN7 I7(+) SIGI7(+) I7(-) SIGI7(-) FPH8 SIGFPH8 DPH8 SIGDPH8 FPH8(+) SIGFPH8(+) FPH8(-) SIGFPH8(-) IMEAN8 SIGIMEAN8 I8(+) SIGI8(+) I8(-) SIGI8(-) FPH9 SIGFPH9 DPH9 SIGDPH9 FPH9(+) SIGFPH9(+) FPH9(-) SIGFPH9(-) IMEAN9 SIGIMEAN9 I9(+) SIGI9(+) I9(-) SIGI9(-) FPH10 SIGFPH10 DPH10 SIGDPH10 FPH10(+) SIGFPH10(+) FPH10(-) SIGFPH10(-) IMEAN10 SIGIMEAN10 I10(+) SIGI10(+) I10(-) SIGI10(-) FPH11 SIGFPH11 DPH11 SIGDPH11 FPH11(+) SIGFPH11(+) FPH11(-) SIGFPH11(-) IMEAN11 SIGIMEAN11 I11(+) SIGI11(+) I11(-) SIGI11(-) FPH12 SIGFPH12 DPH12 SIGDPH12 FPH12(+) SIGFPH12(+) FPH12(-) SIGFPH12(-) IMEAN12 SIGIMEAN12 I12(+) SIGI12(+) I12(-) SIGI12(-) FPH13 SIGFPH13 DPH13 SIGDPH13 FPH13(+) SIGFPH13(+) FPH13(-) SIGFPH13(-) IMEAN13 SIGIMEAN13 I13(+) SIGI13(+) I13(-) SIGI13(-) FPH14 SIGFPH14 DPH14 SIGDPH14 FPH14(+) SIGFPH14(+) FPH14(-) SIGFPH14(-) IMEAN14 SIGIMEAN14 I14(+) SIGI14(+) I14(-) SIGI14(-) FPH15 SIGFPH15 DPH15 SIGDPH15 FPH15(+) SIGFPH15(+) FPH15(-) SIGFPH15(-) IMEAN15 SIGIMEAN15 I15(+) SIGI15(+) I15(-) SIGI15(-) FPH16 SIGFPH16 DPH16 SIGDPH16 FPH16(+) SIGFPH16(+) FPH16(-) SIGFPH16(-) IMEAN16 SIGIMEAN16 I16(+) SIGI16(+) I16(-) SIGI16(-) FPH17 SIGFPH17 DPH17 SIGDPH17 FPH17(+) SIGFPH17(+) FPH17(-) SIGFPH17(-) IMEAN17 SIGIMEAN17 I17(+) SIGI17(+) I17(-) SIGI17(-) FPH18 SIGFPH18 DPH18 SIGDPH18 FPH18(+) SIGFPH18(+) FPH18(-) SIGFPH18(-) IMEAN18 SIGIMEAN18 I18(+) SIGI18(+) I18(-) SIGI18(-) FPH19 SIGFPH19 DPH19 SIGDPH19 FPH19(+) SIGFPH19(+) FPH19(-) SIGFPH19(-) IMEAN19 SIGIMEAN19 I19(+) SIGI19(+) I19(-) SIGI19(-) FPH20 SIGFPH20 DPH20 SIGDPH20 FPH20(+) SIGFPH20(+) FPH20(-) SIGFPH20(-) IMEAN20 SIGIMEAN20 I20(+) SIGI20(+) I20(-) SIGI20(-) HHHFQFQDQGLGLJQKMKMFQDQGLGLJQKMKMFQDQGLGLJQKMKMFQDQGLGLJQKMKMFQDQGLGLJQKMKMFQDQGLGLJQKMKMFQDQGLGLJQKMKMFQDQGLGLJQKMKMFQDQGLGLJQKMKMFQDQGLGLJQKMKMFQDQGLGLJQKMKMFQDQGLGLJQKMKMFQDQGLGLJQKMKMFQDQGLGLJQKMKMFQDQGLGLJQKMKMFQDQGLGLJQKMKMFQDQGLGLJQKMKMFQDQGLGLJQKMKMFQDQGLGLJQKMKMFQDQGLGLJQKMKM (/ Unrecognized keyword,/)(1x,a, cutoff, for ,a,g10.2,a,excluded)(/1x,i6, errors in input, see above !!!!,/)( SPACE GROUP NUMBER ,i5,/, SPACE GROUP NAME ,a10,/, POINT GROUP NAME ,a10,/, NUMBER OF SYMMETRY OPERATORS,i4,/, NUMBER OF PRIMITIVE SYMMETRY OPERATORS,i4)`  `  @@` @@@@`` @```  SCALE (F) B11 B22 B33 B12 B13 B23 HKLFP SIGPX FPH1X SIGF1 DPH1X SIGD1 FPH1+ SIGF1+ FPH1- SIGF1- I1X SIGI1 I1+ SIGI1+ I1- SIGI1- FPH2X SIGF2 DPH2X SIGD2 FPH2+ SIGF2+ FPH2- SIGF2- I2X SIGI2 I2+ SIGI2+ I2- SIGI2- FPH3X SIGF3 DPH3X SIGD3 FPH3+ SIGF3+ FPH3- SIGF3- I3X SIGI3 I3+ SIGI3+ I3- SIGI3- FPH4X SIGF4 DPH4X SIGD4 FPH4+ SIGF4+ FPH4- SIGF4- I4X SIGI4 I4+ SIGI4+ I4- SIGI4- FPH5X SIGF5 DPH5X SIGD5 FPH5+ SIGF5+ FPH5- SIGF5- I5X SIGI5 I5+ SIGI5+ I5- SIGI5- FPH6X SIGF6 DPH6X SIGD6 FPH6+ SIGF6+ FPH6- SIGF6- I6X SIGI6 I6+ SIGI6+ I6- SIGI6- FPH7X SIGF7 DPH7X SIGD7 FPH7+ SIGF7+ FPH7- SIGF7- I7X SIGI7 I7+ SIGI7+ I7- SIGI7- FPH8X SIGF8 DPH8X SIGD8 FPH8+ SIGF8+ FPH8- SIGF8- I8X SIGI8 I8+ SIGI8+ I8- SIGI8- FPH9X SIGF9 DPH9X SIGD9 FPH9+ SIGF9+ FPH9- SIGF9- I9X SIGI9 I9+ SIGI9+ I9- SIGI9- FPH10X SIGF10 DPH10X SIGD10 FPH10+ SIGF10+FPH10- SIGF10-I10X SIGI10 I10+ SIGI10+I10- SIGI10-FPH11X SIGF11 DPH11X SIGD11 FPH11+ SIGF11+FPH11- SIGF11-I11X SIGI11 I11+ SIGI11+I11- SIGI11-FPH12X SIGF12 DPH12X SIGD12 FPH12+ SIGF12+FPH12- SIGF12-I12X SIGI12 I12+ SIGI12+I12- SIGI12-FPH13X SIGF13 DPH13X SIGD13 FPH13+ SIGF13+FPH13- SIGF13-I13X SIGI13 I13+ SIGI13+I13- SIGI13-FPH14X SIGF14 DPH14X SIGD14 FPH14+ SIGF14+FPH14- SIGF14-I14X SIGI14 I14+ SIGI14+I14- SIGI14-FPH15X SIGF15 DPH15X SIGD15 FPH15+ SIGF15+FPH15- SIGF15-I15X SIGI15 I15+ SIGI15+I15- SIGI15-FPH16X SIGF16 DPH16X SIGD16 FPH16+ SIGF16+FPH16- SIGF16-I16X SIGI16 I16+ SIGI16+I16- SIGI16-FPH17X SIGF17 DPH17X SIGD17 FPH17+ SIGF17+FPH17- SIGF17-I17X SIGI17 I17+ SIGI17+I17- SIGI17-FPH18X SIGF18 DPH18X SIGD18 FPH18+ SIGF18+FPH18- SIGF18-I18X SIGI18 I18+ SIGI18+I18- SIGI18-FPH19X SIGF19 DPH19X SIGD19 FPH19+ SIGF19+FPH19- SIGF19-I19X SIGI19 I19+ SIGI19+I19- SIGI19-FPH20X SIGF20 DPH20X SIGD20 FPH20+ SIGF20+FPH20- SIGF20-I20X SIGI20 I20+ SIGI20+I20- SIGI20- (// ,3x,7a10/)( Derivative ,i3,f10.3,6f10.5)(//,1x,i8, sort keys, in columns ,(3i4),/)(/, Sort fail : INIT, status = ,i8,/)(/1x,120(*)// Large differences (isomorphous & anomalous)// H K L RES,a7,a6,1x,8(a6,a7))(/// Large differences (isomorphous & anomalous)// H K L RES,a7,a6,10(/1x,12(a6,a7)))( Sort fail : RELEASE, status = ,i8,/)(1x,3i4,f6.3,i6,i5,1x,8(i6,i5))(a132)(1x,3i4,f6.3,i6,i5,10(/1x,12(i6,i5)))(1x,12(i6,i5))(///1x,i8, STRUCTURE FACTORS SCALED AND WRITTEN TO OUTPUT FILE)(/////31x,ANALYSES OF SCALE FACTOR ON INTENSITIES,AFTER CORRECTION,/31x,===============================,=========================,///)(1x,i8, records passed to sort,/,i8, acentric,,i8, centric.)(/ Sort fail : MERGE, status = ,i8,/)(/ Sort fail : RETURN , status = ,i8,/)(/// $TABLE: Centric Normal probability v resolution ,3x,a, :,/, $GRAPHS :, Gradient/intercept v resolution ,(centric data; 0.9 prob cutoff):A:1,4,5,8,9: :, Nref(all data; 0.9 prob cutoff) v resolution :N:1,3,7:, $$ 1/resol^2 ,/, Resolution ,/, Total_Number_reflections ,/, Gradient_on_all_reflections(>1?) ,/, Intercept_on_all_reflections(=0?) ,/, Sum_of_diffs_on_all_reflections ,/, Number_reflections_prob.lt.0.9 ,/, Gradient_on_reflections_prob.lt.0.9(>1?) ,/, Intercept_on_reflections_prob.lt.0.9(=0?) ,/, Sum_of_diffs_on_reflections_prob.lt.0.9 $$ ,/, 1/resol^2 Resn NRef Gradient Intercept SUMDEL , Nref2 Gradient2 Intercept2 SUMDEL2 $$ )(1x,f6.3,f7.1,2(i8,2x,2f10.3,f10.1))(1x, Total (cent),2(i8,2x,2f10.3,f10.1))(/// $TABLE: Acentric Normal probability v resolution ,3x,a, :,/, $GRAPHS :, Gradient/intercept v resolution ,(acentric data; 0.9 prob cutoff):A:1,4,5,8,9: :, Nref(all data; 0.9 prob cutoff) v resolution :N:1,3,7:, $$ 1/resol^2 ,/, Resolution ,/, Total_Number_reflections ,/, Gradient_on_all_reflections(>1?) ,/, Intercept_on_all_reflections(=0?) ,/, Sum_of_diffs_on_all_reflections ,/, Number_reflections_prob.lt.0.9 ,/, Gradient_on_reflections_prob.lt.0.9(>1?) ,/, Intercept_on_reflections_prob.lt.0.9(=0?) ,/, Sum_of_diffs_on_reflections_prob.lt.0.9 $$ ,/, 1/resol^2 Resn NRef Gradient Intercept SUMDEL , Nref2 Gradient2 Intercept2 SUMDEL2 $$ )(1x, Total (acen),2(i8,2x,2f10.3,f10.1))(//1x,30(----)// Scaling for derivative no.,i2, Derivative title: ,a)(//8x,Scale = / should be approx 1,11x,(SCALE applies to F),/8x,K Emp(irical) = /0.5*,/,8x, should be near zero,/)(/ $TABLE :Analysis against Index ,a1,2x,a,:,/, $GRAPHS: Scale v Index ,a1,:N:1,5:,/, : Rfac v Index ,a1,:N:1,6: ,/, : and Max(diso) v Index ,a1,:N:1,9,10:,/, : and Max(dano) v Index ,a1,:N:1,13,14:$$/ INDEX ,/, Number_reflections ,/, Mean_FP_squared ,/, Mean_FPH_squared ,/, Sqrt(Mean_FP_squared/Mean_FPH_squared),/, Rfactor ,/, Rfactor_I ,/, Rfactor_W ,/, Mean_Abs(Diso) ,/, Maximum_Diso ,/, Number_reflections_with_anomalous_differences ,/, Mean_Dano(=0?) ,/, Mean_Abs(Dano) ,/, Maximum_Dano ,/, Mean_Diso/0.5*Mean_Dano(Kemp) $$ ,/, INDEX NRef SCALE RFAC, RF_I Wted_R max(diso) ,N(ano) <|ano|> max(ano) Kemp $$ )(/// $TABLE:Analysis against |Fnative|,2x,a, :,/, $GRAPHS: Scale v |F|:N:1,5: ,/, : Rfac v |F|:N:1,6 :,/, : and Max(diso) v Fnative :N:1,9,10:,/, : and Max(dano) v Fnative :N:1,12,13:$$,/, Frange ,/, Number_reflections ,/, Mean_FP_squared ,/, Mean_FPH_squared ,/, Sqrt(Mean_FP_squared/Mean_FPH_squared),/, Rfactor ,/, Rfactor_I ,/, Rfactor_W ,/, Mean_Abs(Diso) ,/, Maximum_Diso ,/, Number_reflections_with_anomalous_differences ,/, Mean_Dano(=0?) ,/, Mean_Abs(Dano) ,/, Maximum_Dano ,/, Mean_Diso/0.5*Mean_Dano(Kemp) $$ ,/,// Frange NRef SCALE RFAC, RF**2 Wted_R max(diso) ,N(ano) <|ano|> max(ano) Kemp $$ )(1x,i6,i8,2x,2f10.0,4f7.3,f8.1,i8,i6,2f8.1,i8,3x,f8.4)(1,////)(/// $TABLE:Analysis v resolution,3x,a, :,/, $GRAPHS , : Kraut_sc and RMS(FP/FHP) v resolution :N:1,5,6 :,/, : Rfac/Wted_R v resolution :N:1,7,9 :,/, : and Max(diso) v resolution :N:1,10,11:,/, : and Max(dano) v resolution :N:1,14,15:$$,/, 1/resol^2 ,/, Resolution ,/, Number_reflections ,/, Mean_FP_squared ,/, Kraut_scale ,/, Sqrt(Mean_FP_squared/Mean_FPH_squared),/, Rfactor ,/, Rfactor_I ,/, Rfactor_W ,/, Mean_Abs(Diso) ,/, Maximum_Diso ,/, Number_reflections_with_anomalous_differences ,/, Mean_Dano(=0?) ,/, Mean_Abs(Dano) ,/, Maximum_Dano ,/, Mean_Diso/0.5*Mean_Dano(Kemp) $$ ,/,// 1/resol^2 Res NRef Sc_kraut SCALE RFAC, RF_I Wted_R max(diso) ,N(ano) <|ano|> max(ano) Kemp $$ )(1x,f6.3,f7.1,i8,2x,f10.0,5f7.3,f8.1,i8,i6,2f8.1,i8,f8.4)(/ THE TOTALS,f9.0,1x,f10.0,5f7.3,f8.1,f8.0,f8.0,f6.1,f8.1,f8.0,f8.4)` `` @`@@@@ ״  ``״ NATIVE DERIVATIVE B11 B22 B33 B12 B13 B23 (// The overall scale is applied to the derivative F)(// The isotropic scale is applied to the derivative F as,/, (derivative scale)* exp( - B (sin theta/lambda)**2))(// The anisotropic scale is applied to the derivative F as,/, (derivative scale)* exp( - (B11*H**2 + B22*K**2 + B33*L*,*2 + 2*(B12*H*K + B13*H*L + B23*K*L) ) ))(/ Scale adjusted by "Wilson" scaling:, multiplied by ,f10.5, to give Scale = ,f10.5/)(/ MEAN RESIDUAL W D**2/( M - N) :,f20.5,17x,FOR ,i8, REFLECTIONS,//)(17x,SCALES (for F),//12x,8a10)( SHIFTS ,2f10.4,6f10.6)( SD 'S ,2f10.4,6f10.6,/)(// ---- RMS differences calculated BEFORE Wilson, rescaling ----/)(/ RMS isomorphous difference for derivative ,i3, is,f8.2,/ Number of observations:,i5)( RMS anomalous difference for derivative ,i3, is,f8.2,/ Number of observations:,i5)@ "@` *+X-=1234 0.}( ,g13.6,+,141a1)(14x,+,141a1)(6x,15(9x,a1))( ,g22.6,7(2x,a1,g17.6))(13x,7(g20.6))(// Derivative: ,5x,a,/, Initial derivative scale factor (for F) = ,f10.4, from,i8, reflections,//)(For inline graphs use a Java browser)(/,,a,)(/,,a,)(a)(/,/,a,/,a,/)(/,a,/)@dhv( ) (,a,)(,a,)(a)(
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