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If h = 0 l>=0[321] hkl:h>=0, k>=0 with k<=h for all l. If h = k l>=0[6/m] hkl:h>=0, k>=0, l>=0 with k>=0 if h=0, and k> 0 if h>0[6/mmm] hkl:h>=0, k>=0, l>=0 with h>=k[m3] hkl:h>=0, k>=0, l>=0 with l>=h, k>=h if l=h, k> h if l>h[m3m] hkl:h>=0, k>=0, l>=0 with k>=l, and l>=h **** Illegal Laue group : ASUSET: Fatal errorAsymmetric unit: (A,I8) **** Error in SETUP: overflowed hash table, size *** Filled hash table in SETUP *** CCPDPN: illegal status : CCPDPN: illegal type: Message 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 #!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$Date: / /1920(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 assignments(A,A,I2,A)From LRBAT : IndexFrom LRBAT : File open on index is NOT a multi-record fileFrom LRBATS : Index(A,A,I2,A,I8)From LRBRES : IndexFrom LRBRES : File open on has no batch number (A,I4,A,A,I6,A,I4)From LRBSCL : too many batch scales in orientation block for batch , maximum From LRCELL : IndexFrom LRCLAB : IndexFrom LRINFO : IndexMTZ:V1.1 From LRNREF : Index(A,A,I3,A)(A,I3)(A,I6)(A,A)(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 inconsistentENDFrom LROPEN : Illegal keyword in MTZ header - line ignoredERRWINFrom 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,A,F10.6)From LRREFL : IndexFrom LRREFL : There is no file open for read on indexFrom LRREFL : Error reading file - only words transferred, wantedFrom LRREFL : S value outside range from header, reflection S =Corrupt MTZ file?From LRREFM: IndexFrom LRREFM : There is no file open for read on indexFrom LRRSOL : Index(A,I7,A,I7,A)From LRSEEK : IndexFrom LRSEEK : Bad Argument there are only reflections records in the fileFrom LRSORT : IndexFrom LRSYMI : IndexFrom LRSYMM : Index(A,A,A,I5)From LWBAT : IndexFrom LWBAT : File open on Index From LWBAT : Attempt made to output 2 batches with the same serial number to file : batch serial number is : From LWBAT: too many batches, maximum is From LWBAT : NWORDS = is greater than buffer length (A,A,I4)(A,I4)(A,1X,A,I3,A,I3,A,1X,A)(A,I4,A)From LWCLAB : IndexFrom LWCLAB : Not enough output columns - minimum allowed isFrom LWCLAB : Too many output columns - maximum allowed isFrom LWCLAB : Duplicate column labels in output file,columns and both have the labelFrom LWCLAB : Unrecognised output column type, column, set to R(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!From LWREFL : IndexFrom LWREFL : There is no file open for write on index(A,I5,A/1X,A) *** WARNING - More than characters in (continued) line *** *** Parsing truncated line beginning with:CommentHLPWIN Can't open file Datainternal error: NS <= 0 in KROT*** Warning*** Error*** Program Terminated *** Unrecognised errorProgram continuing ...(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 - 523M3BARm3bar4324BAR3MM3BARMm3barm4224/MMM4MM4BAR2M4BARM24/mmm321323M13BARM13BARM3M3barm6226MM6BAR2M6BARM26/MMM6/mmm31231M3BAR1M3bar1m222MMMMM22MMM2Mmmm2C2M2/M2/m11BAR-133BAR-344/M4BAR4/m66/M6BARPGNLAU: point group name not recognised.Original indices for reflection hkl with symmetry number ISYM Bijvoet positive Bijvoet negativeISYM ISYM-+CCPNUN: Can't find an unused unit(' **CCPOPN ERROR** Invalid parameters in call',/)**CCPOPN ERROR** Invalid parameters in callTERMCCP4_OPENUNKNOWNNL:nl:/dev/nullUNFORMATTEDFORMATTEDSEQUENTIALDIRECTDELETEWORDSFORTRANLISTSCRATCHCCPOPN Logical name has no associated file name Open failed: File: Logical name: , Filename: ERROR in s/r GETELAPSED calling ETIME(1X, A)()UGERR4.2.24.2CBINCHTMLCCP_PROGRAM_IDCCP_SUPPRESS_HTMLCCP_SUPPRESS_SUMMARY(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 Illegal number in field Real number expected at end of line(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 : Index(A,I2)From LRHDRL : Error reading header record from MTZ file, want 80 bytes, got CUNLINK: Can't unlinkCCPALC: can't allocate memoryBad attribute in QOPEN: (4I8)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**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 ***** WARNING - MORE THAN ITEMS IN THIS LINE - IGNORING THE REST****BYTESUSERLOGNAME;(1X,I6,4X,A) Batch number: From LPHIST : Index* There is no History information in this MTZ file* HISTORY for current MTZ file : w+r+rMemory 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: Floating ExceptionIOT TrapQuit signalInterruptKilledTrace trapbad stringformat too complicated: unknown code in do_fio: %d %s do_fiofmtstartiosfeSTOP statement executed write startendfilestartintinwriterecends_catlist output startread startNOYESZERONULLr+wwmalloc failureopenfort.%ldno spacesdfugetenv_nmLbuf 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 left offw_ed, unexpected code: %d w_ned, unexpected code: %d 0123456789ABCDEFe%ldrd_ed, unexpected code: %d rd_ned, unexpected code: %d malloc(%u) failure in %s bad repetition countinvalid integerexponent fieldinvalid numbercomplex formatlreadno starno real partno commano imaginary partno )logicalundelimited character stringlist iostlerliolist in%.9Gunknown type in lio%#.*E%+.2d+00%#.*f?A4CBA>=L>o:'7? A=?75 w+2B@A?6?MbP?@s*> _??$@@h.2 21L= ף<P #< A*B*C*AABAGAWLZMZDYMYDETDHDVDLCDzD \Z?.eB,@@ ?@F?? A@@B =A (///60(**),// POST-REFINEMENT (version 5.2 1/7/97),//)(//11x,Resolution limits in Angstrom .............,2f10.4,/11x,Wavelength ................................,f10.6,/11x,Standard deviations will be modified to,f10.5, * SQRT( sd**2 + ,f10.6, * I**2 ),/)(/ Reflections with input calculated fraction in file .g,t.,f9.3, will be ignored)(/ Mean intensity of safe fully recorded reflections wil,l be used as reference intensity for all reflections,/)(/ Intensity of summed partials will be used as referenc,e intensity when available, otherwise Imean ,/)(/ Intensity of summed partials will be used as referenc,e intensity ,/)(/ Scale factor column present in file will be applied,/)(/ Square profile will be used,/)(/ Cosine profile will be used,/)(/ Hyperbolic tangent profile will be used, truncated at, tanh(,f5.2,) = ,f8.4,/ with angular fraction scal,ed by ,f8.4,/)(/ Cell constraint flags: ,6i4)( Reflections included with calculated fraction between ,FRLOW =,f8.3, and FRHIGH =,f8.3)(1,/ h k l Iobs sd Iref sd Pobs, Pcal Del I Edge,/)(1x,3f4.0,4f8.0,2f6.3,f8.1,i4)( F1,F2,FRobs,FRcal,FRred,Delt,W:,2f7.0,3f6.3,f8.0,f8.5)(//28x,NR N(Imean) N(Isum) Avdel Avesd rms,del rmsesd R-factor,// Spots in refinement,5x,i5,2i10,4f10.0,f10.3,/ Safe fullys .gt.FRHIGH,2x,i5,2i10,4f10.0,f10.3)(//i6, Observations rejected:,/i6, ratio (INTENSITY/SD,)obs less than REJFAC(1) =,f6.2,/i6, ratio (INTENSITY,/SD)cal less than REJFAC(2) =,f6.2,/i6, SD of FRACobs, exceeds CUTOFF =,f10.2,/i6, closer to rotation axis t,han REJANG = ,f5.2,/i6, inconsistent coordinates (moni,tored above),/i6, split spots,partial at both edges of, film,/i6, FRACcal less than FRLOW = ,f6.3,/i6, diff,erence ABS(FRACcal - FRACobs) exceeds REJSD*SD(of this d,ifference) where REJSD =,f5.2,/)(// !!!!! Too many free parameters,i5,, maximum is,i6,//) M`M@NN OOP@PPP`QQ RRR iRSU ( DERIVN IEDGE,ITOP,JSIGN,FACT,3i5,f12.6)( DR(1-NN),13e9.2)WW( FRAREC: X,X1,X2,FSTAR,HW,HWX,IEDGE,ITOP,JSIGN,S,,RFRAC,/1x,6f8.4,3i3,4f8.4,3f10.4)( FRAREC: HKL,IEDGE,X,X1,X2,R1,R2,R,3f4.0,i3,6f10.4)X`XFULLPARTNOT BOTHAXIS(1 Batch titles for output file:,//)( Large negative fraction !!/1x, FRACT SIGFRA DATA/1x,2f12.5,20f5.0)( Help, negative sd(fraction)!!/1x, FRACT SIGFRA DATA/1x,2f12.5,20f5.0)( NEWFIL: Phi rotation not around Z:,6f8.4)( Output record:,(/11g10.3))(/11x,i8, reflections written to output file ,/// Summ,ary of data in classes, and changes of class for this gr,oup of batches,// Class M = 0 fully recorded , (Full),/ = 1 partial , (Part),/ = 2 not recorded (fra,ction .lt. 0) (Not),/ = 3 partial at both ,ends of range (Both),/ = 4 too near rotat,ion axis (Axis),/)(// Number of observations moved from old class to new c,lass,//13x,Old class Mo =,2x,5i8,/32x,5(4x,a4),//11x,New class M=,i2,1x,a4,2x,5i8,/4(23x,i2,1x,a4,2x,5i8,/),/)(// Totals of output reflections by class,//5(12x,M =,i2,2x,a4,i8,/),/)Y@YYZ@Z`Z \\(/6x,RANGE,13x,NUM,8x,RDEL,8x,RSIG,8x,DPER,7x,ADPER,9x,ESD,9x,RMS,8x,S/NR,/)(f7.0, - ,f7.0,i10,2f12.2,4f12.3,f12.1)(f7.3, - ,f7.3,i10,2f12.2,4f12.3,f12.1)(/6x,TOTAL,6x,i10,2f12.2,4f12.3,f12.1)]@^^@^^^(1,// *** ANALYSIS OF RESIDUALS IN VARIOUS CLASSES WIT,H PARAMETER VALUES OF LAST REFINEMENT CYCLE ***,// I,n the following tables the definition of the columns is:-,//11x,RDEL R-factor = Sum |Icorrected - Iref| / Sum, |Iref|,/11x,RSIG fractional sd(Icorr - Iref),/11x,DPER weighted mean delta(fraction),/11x,ADPER ,weighted mean | delta(fraction) |,/11x,ESD rms ,sd(fraction),/11x,RMS rms delta(fraction),/11x,S/NR=Q mean delta(fraction)**2 / variance,/)(//31x,Classification by recorded fraction,/)(1)(/// Only partial spots)(+,30x,Classification by sdPobs,/)(+,30x,Classification by resolution (in rec. Angstrom),/)(+,30x,Classification by reference intensity,/)(+,30x,Classification by angular position)(/)(+,66x,(at phi1, <0.5 recorded),/)(+,66x,(at phi1, >0.5 recorded),/)(+,66x,(at phi2, <0.5 recorded),/)(+,66x,(at phi2, >0.5 recorded),/)(/// Only fully recorded spots)_aaaba@baababbaabcab@caabcabcadbd@badbdbbTITLROCKBEAMMOSASDFAREFICONSFIX FREEDELAREJERESOPRINDEBUREFMREFSREFAWAVECELLMISSSCALOUTPINSCBATCCRYSEND BRIESHIFANALFULLREFLVECTOFF ALL ON (/ No scale column in input file, card ignored,/)(/ Input scale correction switched off,/)(/ Input scale correction switched on,/)(/ Output file suspended,/)(/ No output file will be written,/)(/ Output file will be written,/)(// !!!! KEYWORD ,a4, NOT RECOGNIZED !!!!,//)(// !!!! Too many batches in list :,i6,//)(// !!!!!! Unrecognized parameter label: ,a4,///)(// !!!!!! Unrecognized parameter label: ,a4,///)(// !!!! Syntax error on card !!!!,//)(1,33(****),//21x,a,//1x,33(****),//)(// Cell edges must be fixed if wavelength is free,//)(// !!!! SCALE card is only valid with one batch specifi,ed on BATCH card !!!!,//)gh@hlhhh i`iii j`jjjFullPartNot BothAxis(/ Batch ,i8, not included in refinement)(/ Batch ,i8, not included in refinement but ,copied to output file,/)(/// !!!! Too many films for this crystal, maximum =,i5,//)(/ **** Batch number not found in file **** ,i7)(1,//// Summary of data in classes, and changes of cla,ss for all batches,// Class M = 0 fully recorded , (Full),/ = 1 partial , (Part),/ = 2 not recorded ,(fraction .lt. 0) (Not),/ = 3 partial at b,oth ends of range (Both),/ = 4 too near r,otation axis (Axis),/)(// Number of observations moved from old class to new c,lass,//13x,Old class Mo =,2x,5i8,/32x,5(4x,a4),//11x,New class M=,i2,1x,a4,2x,5i8,/4(23x,i2,1x,a4,2x,5i8,/),/)(// Totals of output reflections by class,//5(12x,M =,i2,2x,a4,i8,/),/)(/ Maximum fraction = ,f10.3,/)ll m`mm m@o @op p`p `p(/ SETMAT: UBMAT,/20(3(11x,3f10.5,/),/))(/ DUBDCC,20(6(11x,3f10.5,/11x,3f10.5,/11x,3f10.5,/),/),/)(/ RMAT,/20(2(11x,3f10.5,/11x,3f10.5,/11x,3f10.5,/),/),/)qqrFRACTIONCALC SIGFRACTIONCALC RQH K L M/ISYM BATCH I SIGI FRACTIONCALC SIGFRACTIONCALC IMEAN SIGIMEAN ISUM SIGISUM SCALE SIGSCALE ROT HHHYBJQRQJQJQRQR(// !!!!! First five columns of input file are out of ,order :,5i5,//)(// !!!! Columns ABSFAC and SIGABS must be both present ,or both absent !!!!,//) uu ף; ף; ף;3( Eigenvalues in SOLVEN before filtering,/2x,11e10.4)( Cycle,i2,f8.3, added to eigenvalues,i8, reflection,s, SIG = Sqrt(Sum (w Del**2) / (Nobs - Npar)) =,f7.2)( SHIFTS DT IN SOLVEN,11e10.4)(/ Rocking curve parameter,i3, for batch,i6, is nega,tive =,f10.5,: reset to,f10.5)(/ NB batch,i7, has no reflections contributing to ref,inement !!!!,/)(/ Numbers of reflections contributing to refinement for, each batch:,/ Batch number,20i6)( Number ,20i6,/)(/ Batch ,12(i8,2x))( Parameter ,12(6x,a2,2x))( Old value ,12f10.5)( New value ,12f10.5)( Shift ,12f10.5)( Error ,12f10.5,/)(/ Batch ,i6, Missetting angles at phi1,23x,at ph,i2,//25x,2(3x,phix,4x,phiy,4x,phiz,7x),/15x,Old, value ,3f8.2,6x,3f8.2,/15x,New value ,3f8.2,6x,3f8.2,/17x,Shift ,3f8.2,6x,3f8.2,/17x,Error ,3f8.2,6x,3f8.2)(/)( Eigenvalues:,10f10.3)(// List of eigenvalues and corresponding eigenvectors,/)(// NR Eigenvalue ,15(3x,a2,2x))(i3,f12.4,15f7.3)(// Distribution of observations Top/Phi1 Top/phi2 ,Bot/phi1 Bot/phi2,/)(24x,<50P,4i11)(24x,>50P,4i11)(1,/21x,Initial and final parameters for,i4, batches,/21x,=======================================,======,//)(/ Real cell dimensions,/+____________________,//40x,a b c alpha beta gamma wavelength,//21x,Initial value ,6f8.2,f11.5,/21x,Final value ,6f8.2,f11.5,//21x,Error ,6f8.2,f11.5,/)(/ Missetting angles at,21x,phi1 =,f9.3,12x,at phi2 =,f9.3,11x,Batch number,i6,//36x,2(3x,phix,4x,phiy,4x,phiz,7x),/21x,Initial value ,3f8.2,6x,3f8.2,/21x,Final value ,3f8.2,6x,3f8.2,//21x,Error ,3f8.2,6x,3f8.2,/)(// Rocking curve parameters,/+________________________,/)(/ Batch number,i6,5x,Mosaicity Divergence Dispersion ,Correlated_Dispersion,/24x,(degrees) horizontal vertical,/6x,Initial value,4x,3(f8.3,5x),f8.5,5x,f8.5,/6x,Final value,6x,3(f8.3,5x),f8.5,5x,f8.5,/6x,Error,12x,3(f8.3,5x),f8.5,5x,f8.5)(1,20x,a//)(1)( Batch a b c alpha beta gamma ,lambda phix1 phiy1 phiz1 phix2 phiy2 phiz2, ET DH DV R,/)(1x,i5,6f8.2,f8.5,2(2x,3f6.2),3f8.3,f5.2)(1x,i5,96x,3f8.3)(1x,i5,56x,2(2x,3f6.2),3f8.3,f5.2) v`vv wwwAxZxuxxxxxyyy z`zzzz{ {{|}} ~ ~     ( !!! Warning: batch,i6,, phistart and phiend intercha,nged:,2f8.3, !!!)o( TRORTH: HKL,DSTAR2,XYZ12,X,Y,Z,3f5.0,10f8.4)( !!!! TRORTH: negative y**2. h,k,l,d*,x,z,y**2 = ,3f5.0,4f10.5)@( ASUGET: illegal symmetry number ,i5, outside range of ,i5, symmetry operators) d( Space group: ,a, (,i3,),5x,Point group: ,a,5x,Laue group: ,a)(1x,a,i6)@d@ dtUNKNOWN SCRATCH OLD NEW READONLYPRINTER F U DFDU  environ.def default.def (a)@u i@v i@`v i  abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ){) {`+@{) { -{ -}.{0{0}0`~`2~d3{@5{7{8{HJFDQPWABYIRGKLMPABCIFRH?A{A A A F@A`A iAAA iA iAAAAA =@HAA`H{`H@`H`H@J{@J@J{L{L@N{O{Q{`S{`S}`S`S``SoHJFDQPWABYIRGKLMU{U@U`UUW{WWWWW W@W`WWWWWWWW W@W@W`WW@P(From ,a,, ,a, ,a)p{{@ (a, line--- ,a) i i i<<754<@?( In PGDEFN: Nsym = ,i6)777 7 7@7`77 i7777 i 8Phkl( ,a)lllUNKNOWNUNKNOWNOLD NEW OLD UNKNOWN( Open failed: Unit:,i4,, File: ,a, (logical: ,a,))( **CCPOPN ERROR** ,a,3x,a, file open failure on unit ,i3,/ Logical name: ,a,, ,File name: ,a/1x,a/)(a,3x,a, file opened on unit ,i3) `;()X()x()()()()@b (/,/,/,/,1##########################################################,#####,/, ##########################################################,#####,/, ##########################################################,#####,/, ### CCP4 ,a3,: ,a17,2x,version ,a,: ,a8,##,/, ##########################################################,#####,/, User: ,a, Run date: ,a8, Run time:,a,/,/,/, Please reference: Collaborative Computational Project,, Number 4. 1994.,/, "The CCP4 Suite: Programs for Protein, Crystallography". Acta Cryst. D50, 760-763.,/,/, as well as any specific reference in the program write-up.,/,/)( Times: User: ,f9.1,s System: ,f6.1,s Elapsed:,i5,:,i2.2) i ( ,a,: ,a)T  @@@`'7E`d@F`@G{`      `   i    i   ` @ `        @ @ @ `  {P754<@?`M`}d  1234567890@{@ i{XYZ123456789P(i2,/,i2,/,i2) { @(i2,2(:,i2.2))$@'" #!0123456789+-*/E.e  =, (
)ĤabcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZYـ32	nonea*  b*  c*  *** unknown data type ***oscillation data         area detector data       Laue data                (/1x,19(++++)// Orientation data for batch,i8,5x,a//   Crystal number ...................,i7/   Associated dataset ID ............,i7/   Cell dimensions ..................,6f7.2/   Cell fix flags ...................,6i7)(   Orientation matrix U .............,3f10.4/       (including setting angles)    ,3f10.4/37x,3f10.4)(   Standard orientation matrix U ....,3f10.4,2(/37x,3f10.4))(   Missetting angles PhiX PhiY PhiZ..,6f7.2)(   Reciprocal axis nearest ,a8,..,3x,a4)(   Mosaicity ........................,f7.3)(   Mosaicity (horizontal, vertical)..,2f7.3)(   Datum goniostat angles (degrees)..,f8.3,2f9.3)(   Scan axis ........................,2x,a8)(   Start & stop Phi angles (degrees).,2f9.3/   Range of Phi angles (degrees).....,f9.3/   Start & stop time (minutes).......,2f9.2)(   Batch scale & SD .................,2f9.4/   Batch B-factor & SD ..............,2f9.4)( Crystal goniostat information :-/   Number of goniostat axes..........,i7/   Goniostat vectors.....,a8,....,3f9.4/                    .....,a8,....,3f9.4/                    .....,a8,....,3f9.4)( Beam information :-/   Idealized X-ray beam vector.......,3f9.4/   X-ray beam vector with tilts......,3f9.4)(   Wavelength and dispersion ........,2f9.5)(   Wavelength and dispersion ........,3f9.5/   Divergence .......................,2f7.3)( Detector information :-/   Number of detectors...............,i7)(   Crystal to Detector distance (mm).,f9.3/   Detector swing angle..............,f9.3/   Pixel limits on detector..........,4f7.1/)(1x,19(++++)/) i@d iP2P2P2P2P2@P2@P2P2P2@P2@P2@P2@ P2 P2P2@P2@P2+P2+{$Id: library.c,v 1.62 2002/06/14 12:31:51 ccb Exp $UNKNOWN   SCRATCH   OLD       NEW       READONLY   @`8D4dPl$`@ `@ `@ `@ 0123456789ABCDEF"!#namelist inputrealloc failureD4(4'aaab0bJbdb~bbbbbcc4cNchccccccdd8dRdldddddde"eF N$V(^,f0n4v8<@DHLPTX\`dhptx#-7AKU_i8s<}@LPTX\`dhlptx|$0<HT`lx UUVV0VDVXVlVVVVV+V8VEVRW` Wn4W|HW$(,048<@DHLP`X\`&d2>G\WQdW[hWdWrWWWWX`X $(!0+468B<NX\Xj@qDyHLPTXXXY@YYZ@Z`Z
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