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Normal termination(A,I5,A) *** No symmetry given, SYMM card needed *** ** No Calculation symmetry incompatible with space-group ** *** Calculation symmetry using space-group CalcSpaceGroup ***(A)(A,A)(A,4(/,4F8.2,I4))(A,I5)(' ** You need symmetry for axis permutation **') ** Define F1 F2 PHI PHI2 for PHTRANSLATION option **F1F2 WARNING: possible inconsistency in EXCL: F1MAX cutoff taken WARNING: possible inconsistency in EXCL: DIFF cutoff takenFUNKNOWNABCOEFFS H K L k1*F1 PHI k2*F2 PHI2 W1 W2 A B ATAN(B,A) SQRT(AA+BB) Sym reset ****** Axis permutation not allowed in this FFT spacegroup ****** **** Non-cyclic permutation NOT allowed in this FFT space-group **** ** Unrecognized Laue group ** **** Fatal error in input data ****FFTHKLSCR Temporary FFT h k l a bP1PG1 *** NO SUCH FILE !** ** Can't find FFTHKL scratch file ** Fatal error in input **KEEPOLDDELETE ERROR Termination ERROR - Termination ERROR - Termination ERROR - 88126SCRATCHDISKIO1MAPOUT ERROR - 88127 [permuted] NZ must be even Internal error in fft10Illegal limits: must have XMAX .le. NX/2, YMAX .le. NY/2Illegal sampling intervals: must have NX=2n, NY=8n, NZ=2n(a,3i3,/,a,6i4) Current NX,NY,NZ Current IXMIN,IXMAX,IYMIN,IYMAX,IZMIN,IZMAX,Illegal sampling intervals: must be NX=NY, NX=6n, NZ=6nInternal error in FFT144ZMAX must be .le. NZ,XMAX AND YMAX .LE. NXZMAX must be .le. NZ, XMAX AND YMAX .LE. NX/3Internal error in FFT146DISKIO2Internal error in FFT152ZMAX must be .le. NZ, XMAX AND YMAX .LE. NXInternal error in FFT16Illegal limits: must be [permuted] XMAX .le. NX/2Illegal sampling: must be [permuted] NX=2n, NY=2n, NZ=2nBad grid sizeFatal errorIllegal sampling intervals : must be NX=NY, NX=6n, NZ=12n !!!!Internal error in FFT169Internal error in FFT17Illegal limits: must be XMAX .le. NX/2Illegal sampling: must be NX=2n, NY=2n, NZ=2nBad gridInternal error in FFT18Illegal limits: YMAX must be .le. NY/2Illegal sampling : must be NY=4n, NZ=2nInternal error in FFT19[permuted] ZMAX must be .le. NZ/2Illegal sampling intervals: must be [permuted] NZ=4n, NY=2nInternal error in FFT2Illegal limits : must be [permuted] YMAX .le. NY/2 Illegal sampling intervals: must be [permuted] NY=2n, NZ=2nInternal error in FFT20XMAX, YMAX must be .le. NX/2, NY/4NX,NY,NZ must be multiples of 4Internal error in FFT21[permuted] XMAX, YMAX must be.le. NX/2, NY/4[permuted] NX,NY,NZ must be multiples of 4bad gridInternal error in FFT23Internal error in FFT3Illegal limits: must be NX .le. NX/2 Internal error in FFT4YMAX must be .le. NY/2NY must be a multiple of 4 and NZ must be evenInternal error in fft47[permuted] XMAX,YMAX,ZMAX must be.le. NZ/2,NY/2,NZ/2Illegal sampling intervals: must be[permuted] NX,NY,NZ=8nInternal error in FFT92ZMAX must be .le. NZ/2Illegal sampling intervals : must be NX=NY, NX=2n, NZ=8nDATAPRINTER$Date: 2002/07/31 16:00:14 $FFTInternal error in FFTCTLInternal error in FFTR18Illegal limits : YMAX must be .le. NY/2 Illegal sampling: must be NY=2n, NZ=2nFILEO: Array too small(/,A,/,A,/)No reflexions pass acceptance criteria! Check RESOLUTION, EXCLUDE, missing data.***** Essential columns not assigned ****(//A,2x,I2,3A,I5,2A)(A,I3,5X,A)(3A,F5.2)(/,A,4(/,8x,4F6.2))Symmetry operators:: : Harker Vector: Harker Section is: = Harker vector Matrix:(A,/,2A)(a,/,a,a,/,a,/,a)(//,a,/,a,/,a,//)(1x,a)(/) Map from fft ** Too few tokens on AXIS **NONE ** Error on EXCLUDE card **SIG1SIG2F1LIILIMF2LIDIFFTERMF1MAIMAXF2MA **** No scale factor given **** **** Unrecognized program label ****SAMP ** GRID sampling must be at least 2 ** ** Too few tokens on GRID **ASU asu Map limits will be set to the CCP4 asymmetric unit ** Unrecognised argument for XYZLIM ** Must be ASU or else 6 numbers specifying map limits ** Too few tokens on XYZLIM **HAND ** File does not exist ** Please set FFTSPG for Patterson ** Columns A & B must both be of type R ** ** Column I must be of type J ** ** Column I set; none of F or A or DANO allowed ** ** WARNING ** column SIG1 is not of type Q, L or M EXCLUDE on SIG1 requested but SIG1 unassigned ** Column F1 must be of type F or J or D or G or K ** ** Column PHI must be of type P ** ** Column F2 must be of type F or J or D or G or K ** EXCLUDE on SIG2 requested but SIG2 unassigned ** WARNING ** column SIG2 is not of type Q, L or M ** Column FH must be of type F ** ** Column PHIH must be of type P ** ** Column W must be of type W ** FREE column NOT assigned ** Column DANO must be of type D ** ** Column W2 must be of type W ** ** Column PHI2 must be of type P ******************************************* Coefficients used for Fourier calculation will have missing data replaced: ie: If F1 is missing, then (SC1 -SC2)* F2 replaces it. NB - ONLY to be used for (n+1)*F1 - n*F2 type maps BEWARE - Scales seem strange for a FILLIN procedure Phased translation function: W * F1 * F2 exp (i (PHI - PHI2))Phased translation function on other hand: W * F1 * F2 exp (i (PHI + PHI2mod))Fourier coefficients A & BAnomalous Fourier: DANO exp (i (PHI - 90))Double difference Fourier: W * (k1 * F1 - k2 * | F2exp(i PHI2) + FHexp(i PHIH)|) exp (i AlphaPH))Vector difference: W * (( W * ( k1 * F1 exp(i PHI) - W2 * k2 * F2 exp(i PHI2))Patterson synthesis: Fourier synthesis: (W * k1 * I k1 * F1 - W2 * k2 * F2))**2 exp( i PHI) F1 = checked by SIG1 = F2 = checked by SIG2 = PHI = W = W2 = PHI2 = FH = PHIH = DANO = A & B parts must either be both given,or neither, & may not be combined with other itemsInternal errorArray Z too short in routine SHFMAP 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 READONLY#!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 callCCP4_OPENNL:nl:/dev/nullUNFORMATTEDFORMATTEDSEQUENTIALDIRECTWORDSFORTRANLISTCCPOPN Logical name has no associated file name Open failed: File: Logical name: , Filename: $Date: / /1920(A,I4) Illegal number in field Real number expected at end of line(A,3F5.2) Changing Phase hand means Phi2 = 2PI(H*CX+K*CY+L*CZ)-PHI(' 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 :CURWIN* 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 LRCLOS : IndexFrom LRINFO : IndexMTZ:V1.1 From LRNCOL : Index(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 inconsistentENDFrom 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,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 index(A,I2)From LRREWD : IndexFrom LRREWD : There is no file open on indexFrom LRRSOL : IndexFrom LRSYMI : IndexFrom LRSYMM : Index(A,A,A)From LWCELL : IndexFrom 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)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 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,A,I5,A)SYMOP **MSYGET: No symmetry information for space group number in SYMOP file**(20A4)**SYMMETRY FILE ERROR****MAP FILE HANDLING ERROR**(A,I5,A/1X,A) *** WARNING - More than characters in (continued) line *** *** Parsing truncated line beginning with:CommentHLPWIN Can't open file DataPG1P-12P2/mC2/m222PmmmCmmmFmmmImmm4P4/mI4/m422P4/mmmI4/mmm3P-3H-3R-3312P-31m321P-3m132-3m3BARMH-3mR-3m6P6/m622P6/mmm23Pm-3Fm-3Im-3432Pm-3mFm-3mIm-3m(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 PG23PG432PG422PG321PG622PG312PG222PG2APG2PG2CPG3PG4PG6 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 - 5M3BARm3bar4BAR3MM3BARMm3barm4/MMM4MM4BAR2M4BARM24/mmm3M13BARM13M3barm6MM6BAR2M6BARM26/MMM6/mmm31M3BAR1M3bar1mMMMMM22MMM2Mmmm2CM2/M2/m1BAR-13BAR-34/M4BAR4/m6/M6BARPGNLAU: point group name not recognised.CUNLINK: Can't unlinkCCPALC: can't allocate memoryBad attribute in QOPEN: **** Incorrect (0.0) CELL element in subroutine rbfro1?? ****Resolution missing**** Error input assignment does not match program labels 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 binsortwr(4F6.2)SYMTR3: character array too short(I1,A1)(1X,A1)/, SymmetryCCPNUN: Can't find an unused unit 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 BYTES*** Warning*** Error*** Program Terminated *** Unrecognised errorProgram continuing ...(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 LRHDRL : Error reading header record from MTZ file, want 80 bytes, got (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,4I8)BH BHCH (/,A)(A,/) **FILE DOES NOT EXIST > Logical name (1X,A)(A,I4,2F6.1,4(/,4F10.3)) NSYM REAL RECIP ROT(A4) logical name ***** WARNING - MORE THAN ITEMS IN THIS LINE - IGNORING THE REST****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,A,A)(A,A,A,A) 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 MSYMLB3: Symmetry operators are not a closed group Something wrong for space group numberUSERLOGNAME;From LPHIST : Index* There is no History information in this MTZ file* HISTORY for current MTZ file : Error divide by Zero in FACTRZFloating ExceptionIOT TrapQuit signalInterruptKilledTrace trapbad stringformat too complicated: unknown code in do_fio: %d %s do_fiofmtstartiosfelist output startr+wmalloc failureopenfort.%ldno spacesdfus_catwrite startendfilestartintinwriterecendread startbad repetition countinvalid integerexponent fielde%ldinvalid numbercomplex formatlreadno starno real partno commano imaginary partno )logicalundelimited character stringlist iostlerliolist inrewindgetenv_NOYESZERONULLSTOP statement executed 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 %.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 #< >8A?fff3@?o:AA.<ɿ>'7_p0@= AzD@BBL>75@A@@B33s?@ư>8+ݥL@???MbP?@s*> _??$@?.(@('? @H K L A B HHHRR  /\`XYZ( Phased translation function calculated ,/, Ref: R.J.READ and A.J.SCHIERBEEK J.Appl.,Cryst(1988) 21 490-,495,/, Terms are w1*w2*F1*F2*exp( PHI1 - PHI2), or w1*w2*F1*F2*exp( PHI1 + PHI2mod),/, Scale multiplied by 1/sqrt( Sigma((w*F1)**2)*,Sigma((F2)**2),/, ** All translational elements of symmetry set to zero, **)(/, Resolution limits: ,2f9.2)( Scale & B for ,a, : ,2f9.5)( Anomalous bias : ,f5.1, DO NOT USE unless you K,NOW your Sig(F) are sensible)(/, * F used = Scale * exp(- B * (sin theta/lambda)**2);, ** Scale and B applied to F BEFORE squaring for Patter,son **,/)(/, *** reflections excluded ***,/)(21x,if |F1| < ,f6.1,* |sd(F1)|)(21x,if |F2| < ,f6.1,* |sd(F2)|)(21x,if |F1| < ,f10.1)(21x,if I < ,f10.1)(21x,if |F2| < ,f10.1)(21x,if F1 > ,f10.1)(21x,if I > ,f10.1)(21x,if F2 > ,f10.1)(21x,if differences |F1-F2| > ,f12.2)(21x,if absolute magnitude of Sqrt(A*A +B*B) > ,f12.2)(/,/)(/, *** No reflections excluded ***,/)( PATTERSON calculated - amplitudes used = F1 squared -,/ ** All translational elements of symmetry set to zero, **)( PATTERSON calculated - amplitudes used = input I -,/ ** All translational elements of symmetry set to zero, **)( **** WARNING - no Patterson spacegroup known as ,equivalent to spacegroup ,a,****/ Spacegroup for map left as Fourier spacegroup/)(/ Patterson spacegroup is ,a,, number ,i6/)(/// Number of symmetry and primitive operations =,2i4, Space-group for FFT =,i4, True space-group =,i4, List terms gt,i6)( ** Invalid combination of data items **)( ** Illegal space group **)(/ Axis order in map: fast=,a1,, medium= ,a1,, slow(section)= ,a1,/)(/ ** The limits of the map have been set to those of,/ the CCP4 asymmetric unit for spacegroup ,i4,// Min X Max X Min Y Max Y Min Z Max Z,/,1x,6f8.3,// (expressed in fractional coordinates and with x,y,z,/ referring to the unpermutated axes.),/)(/ Map will be a projection along ,a1,/ SECTION LIMITS set to zero)(/ Permutation of axes: (program=input) x= ,a1,, y= ,a1,, z= ,a1,/)(/ !!!!!! Illegal limits : XMIN,YMIN,ZMIN must be .ge. 0,, XMAX,YMAX,ZMAX must be .lt. NX,NY,NZ !!!!!!,/)(/!!!!!! Sampling too coarse : NX,NY,NZ must be .gt. 2*H,MAX+1, 2*KMAX+1, 2*LMAX+1 !!!!!!,/)( Before permutation :)(11x,Maximum indices hkl ...................,3i5,/11x,Sampling intervals on xyz .............,3i5,/11x,Map l,imits in grid points on xyz ......,3(2i5,3x),/)( Binary map will be written to stream,i4)( Map will be printed to line-printer)(/ Data is assumed to be sorted)(/ Data is assumed to be unsorted)( After permutation :)( Note,i3, fatal error messages above)A ` `  !!! "E"^"t""""" #Z#`#A# $$@%% &B`&A&A B&(`(@B(@)))**+@+e+)+hkl(/ Indices should be permuted by FFT to order ,3(a1,3x),/)(//1x,i8, sort keys, in columns ,(3i4),/)(/ Sort fail : INIT, status = ,i8,/)( Sort fail : RELEASE, status = ,i8,/)(1x,i8, records passed to sort)(/ Sort fail : MERGE, status = ,i8,/)(/ Sort fail : RETURN , status = ,i8,/)(1x,i8, records output)// 0`000 1J1(//30x,Fourier synthesis for space-group P1,//i8)(// Buffer size too small, ,i8,/)@22(//30x,Fourier synthesis for space-group P2/m,//)( Request too large. Buffer = ,i10,/4i25)(/1x,a)( Transform Time = ,f7.3, Seconds.)( Input/Output Time = ,f7.3, Seconds.)2 3M3`33(/30x,Fourier synthesis for space-group P31/P32,//)( Request too large. Buffer = ,i10,/4i25)( ,a)@4H44(/30x,Fourier synthesis for space-group R3,//)( Request TOO Large. Buffer = ,i10,/4i25)( No of Records on Scratch File = ,i5)( ,a) 5H`555(/30x,Fourier synthesis for space-group P3121/P3221,/)( Request too large. Buffer = ,i10,/4i25)( ,a)@6H66(/30x,Fourier synthesis for space-group P222,//)( Request too large. Buffer = ,i10,/4i25)( ,a)( Transform Time = ,f7.3, Seconds.)( Input/Output Time = ,f7.3, Seconds.)(/ !!!! [permuted] NX =,,i5, must be .ge. 2*HMAX+1, HMAX =,i5,/) 7`7777 8(/30x,Fourier synthesis for space-group P61/P65,//)(/ !!! ZMAX must be .le. NZ/2 !!!,/)( Request too large. Buffer = ,i10,/4i25)( ,a)8H 9H`99(/30x,Fourier synthesis for space-group P2221,//)( Request TOO Large. Buffer = ,i10,/4i25)( ,a)( Transform Time = ,f7.3, Seconds.)( Input/Output Time = ,f7.3, Seconds.)(/ ! NX =,,i5, MUST BE .GE. 2*HMAX+1, HMAX =,i5,/) :`:::: ;(/30x,Fourier synthesis for space-group P21212,//)( Array SIZE ,i8, TOO Small,//); <(/30x,Fourier synthesis for space-group P212121,//)(// Buffer size too small, ,i8,/)<<(/30x,Fourier synthesis for space-group P-1,//)( Request too large. Buffer = ,i10,/4i25)( ,a)( Transform Time = ,f7.3, Seconds.)( Input/Output Time = ,f7.3, Seconds.) =`====(/30x,Fourier synthesis for space-group C2221,//)( Request too large. Buffer = ,i10,/4i25)(/ !! NX =,i5, must be .ge. 2*HMAX+1, HMAX =,i5,/)>>?(/30x,Fourier synthesis for space-group C222,//)( Request too large. Buffer = ,i10,/4i25)( ,a)( Transform Time = ,f10.3, Seconds.)( Input/Output Time = ,f10.3, Seconds.)(/ !!!! NX =,i5, must be .ge. 2*HMAX+1, HMAX =,i5,/)???@@@@(/30x,Fourier synthesis for space-group I222,//)( Request too large. Buffer = ,i10,/4i25)( ,a)( Transform Time = ,f10.3, Seconds.)( Input/Output Time = ,f10.3, Seconds.)(/ !!!! [permuted] NX =,i5, must be .ge. 2*HMAX+1, HMAX =,i5,/)@AAAAB@B(/30x,Fourier synthesis for space-group P2,//)( Request TOO Large. Buffer = ,i10,/4i25)( ,a)( Transform Time = ,f7.3, Seconds.)( Input/Output Time = ,f7.3, Seconds.)(/ !! NX = ,i5, must be .ge. 2*HMAX+2 , HMAX =,i5/)C@CmCCCD(/30x,Fourier synthesis for space-group P21,//)(// Buffer size too small, ,i8,/)DE(/30x,Fourier synthesis for space-group Pmmm,//)(// Buffer size too small, ,i8,/)`EE(/30x,Fourier synthesis for space-group P41212/P43212,//)( Request too large. Buffer = ,i10,/4i25)( ,a)F@FmF(/30x,Fourier synthesis for space-group P21212, correct ,origin,//)( Array size ,i8, too Small,//)F Ghkl(/11x,Size of working array (words) ....................,..,i8,/11x,Number of layers of ,a1, in each pass (P1,) ............,i8,/11x,Number of map sections in each ,pass (P2) ...........,i8,/)G(// **** Largest F Value *** Reflection ,3i3,f15.2//39x, Mean F ,f15.2/)( Difference too large - h k l f1 f2 ,"f" cutoff,/,10x,3i4,4x,f7.3,3f12.4)( Term too large - h k l f1 f2 "f" cutoff,/,10x,3i4,4x,f7.3,2f12.1,3x,2f12.1)(3i4,2(f11.2,f8.2),2f8.3,2f11.2,f8.2,f11.2)HSH@I@IIXYZ@T`TTT( 1 ,6i5,4e15.2)( 2 ,6i5,4e15.2)( 3 ,6i5,4e15.2)( 4 ,6i5,4e15.4)( 5 ,6i5,4e15.2)( 6 ,6i5,4e15.2)JJJJJKXYZ* ( 1X,I3,1H*, 128I4 ) 1 2 3 4 5 6 7 8 9 / // /// ( F000 = ,1p,e12.3,10x,V = ,e12.3)( Scaling Based on Values in the First ,i3, Sections.)(/ Section axis is ,a1)(/ Binary output has ,a1, running fastest, ,a1, ne,xt)(/ Line-printer output has ,a1, across, ,a1, down ,the page)(////10x,a80,5x,a1, =,i3,, ,a1, =,i3, TO,i4,/)(5x,128a1)(1x)( Section ,a1, = ,i3, minimum rho =,f15.4, at ,a1, = ,i3, ,a1, = ,i3, maximum rho =,f15.4, at ,a1, = ,i3, ,a1, = ,i3)(// Overall maximum rho = ,f15.4, on section ,a1, = ,i3, at ,a1, = ,i3,1x,a1, = ,i3)(// Overall minimum rho = ,f15.4, on section ,a1, = ,i3, at ,a1, = ,i3,1x,a1, = ,i3,// Average, density on this map is ,f19.8) L`LLLM`MKMKMM`NNH K L A B F1 SIG1 PHI F2 SIG2 FH PHIH W DANO W2 PHI2 FREE I SIGI HHHRR QP Q PWDWPIJQ HKLIN XYZLISTAXISBIASBINMEXCLSCALFFTSFILLGRIDEND SYMMLPFMLPMALABIPROJPATTRESORHOLNOCHTITLXYZLVF00PHTRHKLMFREE(/ *** ERROR - unrecognized keyword: ,a)( *** There is an error in "AXIS",a10,/)(// Scale factor and Temperature factor for,7x,a,4x,2f9.4)( PATTERSON calculated - ,/ ** All translational elements of symmetry set to zero, **)( **** WARNING - no Patterson spacegroup known as ,equivalent to spacegroup ,a,****/ Spacegroup for map left as Fourier spacegroup/)(/ Patterson spacegroup is ,a,, number ,i6/)(/ ** The limits of the map have been set to those of,/ the CCP4 asymmetric unit for appropriate spacegroup,// For map spacegroup ,i4, these limits are:// Min X Max X Min Y Max Y Min Z Max Z,/,1x,6f8.3,// expressed in fractional coordinates and with x,y,z,/ referring to the unpermutated axes.,/)(// Coefficients used for Fourier calculation:-,/ **,*****************************************,//1x,2a,/)(1x,a,/)@AAAAAAAUAA AAAAAAAAAAAAAAAUU`````Б`Б`БVVVVVVVVV Vhkl(1x,i10, Structure factors used out of,i6, on the inpu,t file. Limits on ,a1, are ,2i5)( Reflection out of Order. HKL = ,3i10)( Reflection outside asymmetric unit. hkl =,3i10)@( ,i10, Structure factors used out of ,i6, on file. ,/ Last reflection read ,3i5, "H" limits:,2i5)( K greater than H ,3i10,//)( H, K or L out of bounds. HKL = ,3i5)( H out of order - resort data,/ Last reflection rea,d ,3i5,/ "H" limits are ,2i5)@hkl(1x,i10, Structure factors used out of,i6, on the inpu,t file. Limits on ,a1, are ,2i5)( Reflection out of Order. HKL =,3i10)( Reflection outside asymmetric unit. hkl =,3i10)@hkl(1x,i10, Structure factors used out of,i6, on the inpu,t file. Limits on ,a1, are ,2i5)( Reflection out of order. HKL =,3i10)( Reflection outside asymmetric unit. hkl =,3i10)@(//1x,*** FATAL ERROR ***,/1x,REFLECTION,3i5, OUT ,OF LIMITS)( ,i10, Structure Factors used out of ,i6, on file)(//1x,*** FATAL ERROR, REFLECTION OUT OF ORDER ***,/1x,IS THE DATA REALLY SORTED ??) `hkl(1x,i10, Structure factors used out of,i6, on the inpu,t file. Limits on ,a1, are ,2i5)( Reflection out of order. HKL =,3i10)( Reflection outside asymmetric unit. hkl =,3i10)hkl(1x,i10, Structure factors used out of,i6, on the inpu,t file. Limits on ,a1, are ,2i5)( Reflection out of order. HKL =,3i10)( Reflection outside asymmetric unit. hkl =,3i10)@(///10x,ERROR : BAD JUSTIFICATION OF SCRATCH RECOR,DS IN YIN5 .,/10x,HU1 = ,i5, , HL2 = ,i5)UNKNOWN SCRATCH OLD NEW READONLYPRINTER F U DFDU  environ.def default.def (a)9EgA9EhA9E`hAUNKNOWNUNKNOWNOLD 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)lOE`abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ(FFTLIB: invalid number of points for CMPL FT. N =,i10)QE@PREodSEo p@]Ep@]Ep@]Eq@gEp@gEp@gEr iEs iEskEs iEslEsnEs pEsqEssEsHJFDQPWABYIRGKLMPABCIFRH?`|Es`|Ew`|Ew`|EwE w`|E@w`|EA`|EA`|E`w`|EA`|EA`|Ew`|Ew`|Ew`|Ew`|EwxExH`|EA`|EA@Es@E w@Ew@E  Es E wEsE`EsEsEsEsEHJFDQPWABYIRGKLM@Es@E@Eo@E@E`Es`E`E`E`E `E``E`E`E`E`E`E `E `E `E@`E``E`E`E`E`E@F wPFsF@FsF wPABCIFRH? Fs FA^Fs^F ^F `FA(/ **MSYPUT: NO SYMMETRY INFORMATION FOR SPACE GROUP NUMBER,i4, IN SYMOP FILE**)5(/ Minimum density in map =,f15.5, Maximum density =,f15.5/ Mean density =,f15.5/ Rms deviation from mean =,f15.5,/)`(/ **MWRSEC: MODE MUST BE 2, =,i2)@ (a, line--- ,a)AA AiFiF( In PGDEFN: Nsym = ,i6)`F8`F`F`F`F`F`F `FA`F@`F@`F@`FA  FP( Inconsistency in Cell Dimensions - replacing old:,/, Old cell:,3x,6f10.5,/, New cell:,3x,6f10.5)(FFTLIB: N not a multiple of 4 in R SYM FT. N =,i10,//)FP(FFT error: SDIAD: N odd. N =,i10)`F P       /AEGKLMNOPSWYZ[\]^_`ab{F X?X?X?X??X??X?X?X?>X??>X???X???X???X?X?P>X?X?P>X?X?X?P>?P>X??P>X?P>P>X??P>T????????P>?P>P>??P>???X?X?X?a>?X?>X?X?a>????X?a>?????P>??????X?X?>X?X?>?X?P>???X?X?>X?X?>??P>?X?>?????P>R*?R*?X?X?X?[>X?X?[>R*?R*?[>R*?R*??R*?R*?J*>R*?R*??R*?R*??X?X?J*>X?X?J*>X?X?J*>X?X?J*>R*?R*?J*>R*???R*?>T?R*?R*?J*>R*??X?X?X? *>X?X? *>X?X?[>X?X?[>R*?R*?>R*?R*??R*???X?X?鯪=X?X?鯪=X?X?J*>X?X?J*>R*?R*?P>R*?>?X?X??P>P>X?X?X????X?????????P>???X????X?P>????X?>??P>X?X?>X?X?>?X?>????P>P>??P>?X?X?X?X?>X??>X???P>?X?X?P>?P>P>X??X?P>???X?X??X??>?X??P>X?X?X?>X?P>X?X?X?X?P>`XYZ123456789F`TF()ܽ()()()@r()() (/,/,/,/,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)A ( ,a,: ,a)  FF(0TRANSFER ERROR DETECTED IN MDFTKD,//)@( FFTLIB: Largest factor exceeds ,i3,. N = ,i6,.)( FFTLIB: Factor count exceeds ,i3,. N = ,i6,.)( ,a)LLLFs`Fo `FA `F` `F `F `F `Fo `F `FA `F `FA `F `Fo `F  `F@ `F` `F `F `F `F `F `F w `F w `F  `F@ GP754<@?cGMGd  1234567890GsGG`Gs`GAGs GP5XYZ(/ **MRDHDR: UNIT NO. MUST BE 1 TO 12, =,i3, **)( File name for input map file on unit,i4, : )(31x,file size =,i8, ; logical name )( File name for input map file on unit,i4, : )(/11x,Number of columns, rows, sections ,15(.),3i5,/11x,Map mode ,40(.),i5,/11x,Start and stop points ,on columns, rows, sections ,6i5,/11x,Grid sampling on ,x, y, z ,24(.),3i5,/11x,Cell dimensions ,33(.),6f10.5,/11x,Fast, medium, slow axes ,25(.),3(4x,a1))(11x,Minimum density ,33(.),f12.5,/11x,Maximum dens,ity ,33(.),f12.5,/11x,Mean density ,36(.),f12.5,/11x,Rms deviation from mean density ,17(.),f12.5)(11x,Space-group ,37(.),i5,/11x,Number of titles ,32(.),i5,// Titles :,/10(11x,20a4,/))(20a4)  G d  G`d@ Gd @  1234567890(/ **SYMMETRY OPERATOR ERROR**)( **INVALID CHARACTER...,a1, **)( **BLANK OPERATOR FIELD**)(/ **NO OPERATOR**)( **LAST GENERAL POSITION IS INCOMPLETE**)#@MAP x  (/ **MAP FILE HANDLING ERROR**)(/ **MWRHDL: UNIT NO. MUST BE 1 TO 12, =,i3, **)(/ **PROGRAM TERMINATED**)(20a4)( File name for output map file on unit,i4, : )5R G`d$@'" #!0123456789+-*/E.e  =, G$Id: library.c,v 1.62 2002/06/14 12:31:51 ccb Exp $UNKNOWN SCRATCH OLD NEW READONLY -G -G@? @GG BAAw@GG@GG@@GG@GG??33?@(
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