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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: ------------------------------------------------------------tocContents 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,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 (A,I4) Illegal number in field Real number expected at end of line(A,I3,A,1X,I1,1X,A)(A,A,A)From LWCELL : Index is out of range (allowed 1..)From LWCELL : You are changing the cell after you havewritten reflections to file - resolution limits will be wrong(A,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)(A,I3)From LWCLOS : IndexVERS MTZ:V1.1 TITLE NCOLSORTSYMINFVALM NANCOLUMNNDIFFRNPROJECTCRYSTALDATASETDCELLDWAVELBATCHEND MTZHISTMTZBATSMTZENDOFHEADERSMTZ HEADER INFORMATION FOR OUTPUT MTZ FILE ON INDEX(A,I2,A,I2,A)From LWHIST : IndexFrom LWHIST : too many history lines ( lines writtenFrom LWIDAS : IndexFrom LWIDAS : Not enough output columns -From LWIDAS : Too many output columns - maximum allowed is(A,I2,A)From LWOPEN : Index ?From LWOPEN : File already open for write on index - disaster!NEWFrom LWREFL : IndexFrom LWREFL : There is no file open for write on indexFrom LWSYMM : Index***Warning : You are changing your symmetry operations from :***To :From LWSYMM : Unrecognised lattice type input ... value ignored(A,I3,A)From LWTITL : IndexFrom LWTITL : New title is too long, truncated to charsFrom LWTITL : Title is too long, truncated to(A,I5,A/1X,A) *** WARNING - More than characters in (continued) line *** *** Parsing truncated line beginning with:CommentHLPWIN Can't open file DataCell a, b and c not given -- ignoredResolution missing No symmetry data !!!Warning: symmetry already givenWarning: R switched to HERRWIN*** 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(I3)-+CBINCHTMLCCP_PROGRAM_IDCCP_SUPPRESS_HTMLCCP_SUPPRESS_SUMMARYCCPNUN: Can't find an unused unit(' **CCPOPN ERROR** Invalid parameters in call',/)**CCPOPN ERROR** Invalid parameters in callPRINTERTERMCCP4_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)()UGERR4.2.24.2(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 (A,A)(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 LRBSETID : IndexFrom LRBSETID : no batches present to read!CUNLINK: Can't unlinkCCPALC: can't allocate memoryFrom SET_MAGIC : Index(A,I3,5X,A)(4F6.2)SYMTR3: character array too short(I1,A1)(1X,A1), Symmetry(A,4I8)BH BHCH From LWID : IndexBad attribute in QOPEN: ***** WARNING - MORE THAN ITEMS IN THIS LINE - IGNORING THE REST****(1X,A,A,A)(A,I5)(A,I4,A,I4,A)(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: PABCIHRCUHEMSYMLB3: 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(1X,A)(A,I4,2F6.1,4(/,4F10.3)) NSYM REAL RECIP ROT**SYMMETRY OPERATOR ERROR**USERLOGNAMEBYTESFrom 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_fiofmtstartiosfebad repetition countinvalid integerexponent fielde%ldinvalid numbercomplex formatlreadno starno real partno commano imaginary partno )logicalno spaceundelimited character stringlist iostlerliolist inread startrecendendfilestartintinwrites_catwrite startlist output startZERONULLr+wwmalloc failureopenfort.%ldsdfuSTOP statement executed getenv_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 ABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789_namelist readSkipping namelist "%s": seeking namelist "%s". 0123456789ABCDEFrd_ed, unexpected code: %d rd_ned, unexpected code: %d left offw_ed, unexpected code: %d w_ned, unexpected code: %d malloc(%u) failure in %s %.9Gunknown type in lionamelist output start%#.*E%+.2d+00%#.*fo:?yDC4CB753=L>@A A?B #<@@@ @@@@?s*>? _š?$@FFEH K L IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-) HHHJQKMKM (//, **** KEYWORD WARNING ****,/, No argument given on ANOMALOUS KEY, using default of YES)(//, **** KEYWORD WARNING ****,/, Integer argument given on ANOMALOUS KEY, using default of YES)(/, First (or second) reflection of d*TREK:,/,5x,3i4,2f8.1,/)(/, First (or second) reflection of d*TREK:,/,5x,3i4,4f8.1,/)(/, END OF INPUT FILE ,//, NUMBER OF REFL. READ : ,i6, - PROCESSED : ,i6)(/,/, HIGHEST I or SIGI before scaling: ,3i4,f12.1,/)` @``}} `X`X  @`@@~~ @`` d( Space group: ,a, (,i3,),5x,Point group: ,a,5x,Laue group: ,a)(1x,a,i6)`d` d(/,,a,)(/,,a,)(a)(/,/,a,/,a,/)(/,a,/)( )(,a,)(,a,)(a)@d(
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  • ,a,)(a)&(i2,/,i2,/,i2)UNKNOWN SCRATCH OLD NEW READONLYPRINTER F U DFDU  environ.def default.def (a)  @   abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ4C0kl h0l hk0 hhl hkh hkk h -hl hk-h hk-k -h 2h l2h -h lhkl        ????????????@??@3( Centric Zone ,i3, Reflections of Type ,a7)*, d - 754<@?`.`.HJFDQPWABYIRGKLM 0 0 0  0 0@2@2@2@2 @2@@2@2@2@2@2@2 @2@@2@@2@@2`@2@2@2@2@2@2  P (From ,a,, ,a, ,a)` ``` PABCIFRH?@@  (a, line--- ,a)  ` ``(i2,2(:,i2.2))( In PGDEFN: Nsym = ,i6)_4_ _@_@_`___ ____  @`Phkl( ,a) (/,/,/,/,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.,/,/) ()()()()`UNKNOWNUNKNOWNOLD 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) @d()x( Times: User: ,f9.1,s System: ,f6.1,s Elapsed:,i5,:,i2.2)  ( ,a,: ,a)t  hh@k             @   @   `        @     `  @@ XYZ123456789@`P $@'" #!0123456789+-*/E.e  =, ?         1234567890(/ **SYMMETRY OPERATOR ERROR**)( **INVALID CHARACTER...,a1, **)( **BLANK OPERATOR FIELD**)(/ **NO OPERATOR**)( **LAST GENERAL POSITION IS INCOMPLETE**)"%"C"`""abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ`$Id: library.c,v 1.62 2002/06/14 12:31:51 ccb Exp $@$@$`$@$$UNKNOWN SCRATCH OLD NEW READONLY --t<"!#namelist inputrealloc failure0  #$'T(D+&*t'5@57L7:;:A$$ 5 555 @: ::9999`9@9 99888 98`8@8 887777`7@7 776666namelist read start namelist read0123456789ABCDEF6Pjҽ :Tn־ $>Xrڿ(B\v,F`z0Jd~4Nhn{|p0 p HGf ggjP}T}0}X}}}}}}}}}`}}}}}}}}}}}@~~@5~4~~ ~<~~~0~8~~ ~(~~D~0H~X~L~T~P~l~\~<d~8`~h~K:t'p~EXdD`d7Dd8Dd8D<@@D8DDMDDRDD[DDaDDgDDrDDtDDDDDDDDDDDDDDDDDDDDDDDDDDDDDDDDDDDDEDEDEDED "ED 9EA$8DUa @@@@@@0MD19E2$3:ED&:ED)IED+\ED,_EI$&:Ee'm:EnfEo$,p -~ . / 0 n o&u@ &z@BdfEC hv  E3hEE8DVEEF @$@(@,@0@4@8@<@ @@`@{)|2};Q}E`}Q}]@~i~u`  ĭ ȭ ̭ Э ԭ   `    ȴ ̴# , 5 > G P ,Y 8b <k @t `}    ĺ Ⱥ ̺ к Ժ      o o  o o o( o2 p< F P Z d n x , @ ` d h l x      @ D H L$ P/ T: `E P [ f q |    ( <P#d0x=JWdȀq܀~,@Tl ԁ'4A$O8]Lk`ytĂ؂(<P!d/x5|;AG N S [ eox  @ D H L T `0`  + 1;E(O<ZPekuȅ@d h|ĆІ \ p'1;EKU&_ `e,o@yTX   ш  $ ( 0 4 @܈  !$'(-,30;4D8J<T@^ gpy $@                %  .  7  @  I  R  \  f  #p  #z  #  &  &  '  (  (  (  ( < T h!!!&! 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