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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 NCOL 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 storedVALMCOLUFrom LROPEN : Column Label has unrecognised type () - set to RNDIFPROJCRYSDATADCELDWAVBATCFrom 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,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 : Index(A,A,I4)(A,1X,A,I3,A,I3,A,1X,A)(A,I4,A)From LWASSN : IndexFrom LWASSN : Not enough output columns - minimum allowed isFrom LWASSN : Too many output columns - maximum allowed isFrom LWASSN : Column type for output program label file label is From LWASSN : Duplicate column labels in output file,columns and both have the labelFrom LWASSN : Unrecognised output column type, column, set to R* Output Program Labels :There were NO output program labels* Output File Labels :* Output File Column Types :(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 INDEXFrom LWIDAS : IndexFrom LWIDAS : Not enough output columns -From LWIDAS : Too many output columns - maximum allowed isFrom 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,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 DataResolution missing**** Error input assignment does not match program labelsCCPNUN: 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)()UGERR4.2.24.2CBINCHTMLCCP_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 *** 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 writtenFrom LWID : Index ***** WARNING - MORE THAN ITEMS IN THIS LINE - IGNORING THE REST****BYTESUSERLOGNAME;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_fiofmtstartiosfelist output startNOYESZERONULLwrite startendfilestartintinwriterecends_catread startr+wwmalloc failureopenfort.%ldno spacesdfuSTOP 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 bad repetition countinvalid integerexponent fielde%ldinvalid numbercomplex formatlreadno starno real partno commano imaginary partno )logicalundelimited character stringlist iostlerliolist in%.9Gunknown type in lioleft offw_ed, unexpected code: %d w_ned, unexpected code: %d 0123456789ABCDEFrd_ed, unexpected code: %d rd_ned, unexpected code: %d malloc(%u) failure in %s %#.*E%+.2d+00%#.*f?F@? ܥL@MbP?@s*> _š?$@?'7@8?BB753 A@A=.4`EDpD @ $@ y lnK1 B1 lnK2 B2 lnK3 B3 lnK4 B4 lnK5 B5 lnK6 B6 lnK7 B7 lnK8 B8 lnK9 B9F<Iobs Ical Iobs W SQRT(Io)Fcal SQRT(Io)Iobs Fobs Fcal Fobs W Fobs Fcal Fobs Fobs K(Fcal1)B(Fcal1)K(Fcal2)B(Fcal2)K(Fcal3)B(Fcal3)K(Fcal4)B(Fcal4)2F*W*delIW*delF IF(scaling) (output) (/0ICOEFL - (9/12/91) - Coefs. for refinement, on delta(A) A=F or A=I// Last modified 22-6-92; run date:,a//2x,MTZ i/p on unit HKLIN with:/3x,H,K,L,FP,SIGFP,FC1,PHIC1/3x,optionally:FC2,PHIC2,FC3,PHIC3,..., to be vectorially combined with FC1/5x,FP=Fobs or Iobs, SIGFP=sigma(OBS)/5x, FCn,PHICn various calc. structure factors/5x, max.(n)=,i5,; for n>,i1, no i/p column labels ,expected but must follow on sequentially after ,FC,i1,,PHIC,i1/5x,K,B scaling to minimize SUM(Wt*(Aobs-Fcal**NA)**2),, where NA=1 or 2 as A=F or I; Wt=1./(C1*SIGMA+C2)**2/10x,FC,PHIC=,VECTOR SUM (Kn*FCn*EXP(-0.25*S**2*Bn),n=1,2,.../10x,with either (a) if KEEP=j>0, Kj kept at i/p value,, K(OBS)=1./Kj**NA; Kn=Kn/Kj for n.ne.j/10x,or (b) if KEEP.le.0, K(OBS) kept at i/p value)(//2x,MTZ o/p on unit HKLOUT, with:,3x,H,K,L,FP,SIGFP,FC,PHIC,(W,WDEL)/15x,H,K,L as i/p;/15x,FP=Fobs=scaled F, (if A=I F=SQRT(OBS) or -SQRT(-OBS) )/15x,SIGFP=scaled SIG (if A=I SIGFP=scaledSIG/(2*Fobs) )/15x,FC,PHIC as described above/15x,W,WDEL (presence controlled by JOUT {OUTPUT}):/20x,A=F: WDEL=(Fobs-Fcal)*Wt, W=Wt*1000/20x,A=I: WDEL=2.*Fcal*(Iobs-Ical)*Wt, W=(4.*Ical*Wt)*1000//2x,o/p to BADJ, OPTSHIFT etc on unit RSTATSBKR, (ie, to file RSTATSBKR.DAT unless otherwise ASSIGNed)/15x,line 1: B1,K1,Rfactor,WDSQ,date/15x,line n: Bn,Kn, n=2,3,...)/15x,FORMAT(2F10.5,F7.3,E13.6,1X,I2,"/",I2,"/",I2,,2(/2F10.5))//)(/ Control data {commands}:/10x,NUMFC=Number of Fcalc to be used=,i4, {LABIN}/10x,NSCAL=Number scaling cycles=,i3, {CYCLES}/10x,JOUT=,i5,t25,(0,1,2: omit last JOUT o/p cols;/,t25,.lt.0 no o/p, re-read cards 1-3; .le.-2:, no NSCAL+1th cycle), {OUTPUT,RUN}/10x,KOUT=,i2,: Flag to o/p scaled i/p FCs, (0=no) {OUTPut FPARt}/10x,KEEP=no. of Fcal whose scale kept const(.le.0=, OBS)=,i5, {FIX}/10x,KSFALL=,i2,: Flag for o/p adapted for program sfall:/20x,B-factors are rel.to B(FC(KEEP)); o/p FO is UNSCALED,{SFALl}/10x,KAI=Flag for A=I (if Flag=0 then A=F)=,i3, {INTENSITIES}/10x,JUSTD (>0 for analysis on resolution only, (not F or I) if>2 no explanations )=,i3, {ANALYSIS}/10x,JPRNT=Number o/p lines to print=,i5, {PRINT}/10x,NORST=Flag for no o/p to RSTATSBKR=,i3, {OUTPUT}/10x,NEXTRA printing flag (for debug)=,i6, {DEBUG})(/10x,IFILT(min. allowed eigenvalue ratio=10**,(-ABS(IFILT)))=,i3, {FILTER}/20x,IFILT<0 means normalize l.sq. matrix by digagonal, before inversion/10x,NEIGMX(max.no.eigenvals to use, 0=all)=,i5, {FILTER}/10x,IEXP=,i3/15x,Calc. shift s theoretically is of lnK,, new lnK = X*(old lnK), /15x,IEXP=0 or 1 for X= (1+s) or Exp(s)/)(/ Column numbers for OBS SIG=,2i5/ for:/5x, n FCn ALPn, n FCn ALPn, n FCn ALPn, n FCn ALPn)(5x,4(i3,2i5,/))(//)(/ IREF(,i2,)=,i3, illegal with IREF(,i2,)=,i3,; reset to -1 !!!!!!!)(/ Cards 2 & 3:/10x,K(OBS)=,e13.4// on 2d line: refinement flag IREF/10x, / n K(FCALn) B(FCALn) , / n K(FCALn) B(FCALn) , / n K(FCALn) B(FCALn) , / n K(FCALn) B(FCALn) )(10x,4(/,i3,e13.4,f10.4))(10x,4(/,i3,5x,i3,9x,i3,3x))(/ Final o/p will be scaled so that Fc(,i2,) is scaled at (,e13.4,) times value on i/p tape/)(/ Card 4:/10x,Resolution limits(angstr.)=,2f7.3/10x,Weight(Wt) constants C1,C2=,2e12.4/)(/40( - )/ Cycle number,i3,1x,a20/)( AOBS,BCAL,W:,3e11.3,,WdF:,e11.3, DERIVS:)(/0NO.HKL: I/P=,i10/5x,NO.HKL REJ. FOR: RESOL=,i10,, NO IOBS=,i10,, NO PHASE(CALC1,2 OR 3)=,i10/5x,NO. HKL USED=,i10/5x,NO. HKL O/P=,i10/5x,FOR DATA USED, DMAX,DMIN=,2f10.3/)(/ Following statistics are with ,,a1,obs=(,e11.4,)*(,a1,obs i/p)/ Sum(W*del,a1,)=,t25,e12.4/ Sum(W*del,a1,**2)=,t25,e12.4, (with ,a1,obs unscaled from i/p =,e12.4,)/ Sum((output)**2)=,t25,e12.4, (output= ,a9,)/ Sum(W*,a1,cal**2)=,t25,e12.4/ Sum(W)=,t25,e12.4, (W=Wt=weight)/)(/ No. hkl omitted from o/p only because too, big=,i8/1x, No. hkl actually written to o/p file=,i8/)(/0 Output to HKLOUT://t40,WD,t60, WST,t80,FO/ MIN:,t40,e12.4,t60,e12.4,t80,e12.4/ MAX:,t40,e12.4,t60,e12.4,t80,e12.4//)(2f10.5,f7.4,e13.6,1x,a8)(/ Lines written to unit ,a40/ B(Fc,i2,) K(Fobs) R Sum(w(Fo-Fc)**2) ,day/month/year;, FORMAT(2F10.5,F7.3,E13.6,1X,A8) :)(2f10.5,5x,i3)( B(Fc n) K(Fc n),5x,n (n above not written))(1x,40(* )/)(/t20,1x,K(,a8,),t32,4(2x,a8,4x,a8,2x))(t32,4(2x,K(Fcal,i2,),3x,B(Fcal,i2,),1x))(/1x,Shift,t20,12x,4(f12.5,f12.3))(t32,4(f12.5,f12.5))(/1x,New value,t20,f12.5,4(f12.5,f12.3))(t32,4(f12.5,f12.3))(/1x,Final o/p value,t20,f12.5,4(f12.5,f12.3))(/)(1x,40(- )/)cf@il nnnn oo pn@pp q`qq`rs t  ttt tjuunuu v`vvvvvvw@w|or .(//20( - - )/10x,Analyses of R-factors, in resolution/A bins, A=,a8/15x,Resolution: equal bins of 1./d**2/15x,A: low bins linear, high in powers of 2/)(/5x,D-MIN:,t20,10f9.3/5x,D-MAX:,t20,10f9.3,5x, ALL D)(//5x,MIN,4x,MAX/4x,a8,1x,a8/)(/0ANAL OF R1=SQRT(SUM(W*DA1**2)/(SUM(W*A1**2)))/5x,AVG.D=AVG.RES.=1./AVG(S2)/5x,DA1=(,a8,)-(,a8,), A1=(,a8,),W=(,a8,)/5x,KBIN=ADDL K(APPLIED TO A1) TO MIN. R1 IN BIN/5x,R1(KBIN)=CORRESP. MIN. VAL. OF R1/5x,N1=NO. IN BINS FOR R1)(0 ANAL OF R0=SUM(ABS(DA0))/SUM(A0)/5x, DA0=(,a8,)-(,a8,), A0=(,a8,)/5x,N0=NO. IN BINS FOR R0/)(/ ALL ,a8,:)(/1x,1p2d9.2)(1x,N1,t20,10i9,5x,i9)(1x,N0,t20,10i9,5x,i9)(1x,AVG.D,t20,10f9.3,5x,f9.3)(1x,AVG(W),t20,1p10d9.2,5x,d9.2)(1x,RMS(A1),t20,1p10d9.2,5x,d9.2)(1x,MEAN(DA1)/RMS(A1),t20,10f9.4,5x,f9.4)(1x,LN(KBIN),t20,10f9.4,5x,f9.4)(1x,R1(KBIN),t20,10f9.4,5x,f9.4)(1x,R1,t20,10f9.4,5x,f9.4)(1x,AVG(A0),t20,10f9.1,5x,f9.1)(1x,R0,t20,10f9.4,5x,f9.4)(//)z{|`{{L}^}l}}}}~@~~~~"?h㈵>+i)+p> (assuming i/p weight =1/sigma**2(obs)) #B ;(/ L.H.S.:)(1p11e12.4)(/ LEASQ,20(: ), Sum(wt*(obs-calc)**2)=,1pe12.4/ Number: parameters=,i5,, observations=,i8,, eigenvectors:,i4)(/i5, eigenvalues used from among:)(11f12.6)(/ Eigenvectors(rows):)(11(4x,a8))(/ R.H.S.:)(/1x,LHS-inverse:)(/1x,LHS*(LHS-inverse)-I:)(/ Parameters:)(/ Old:)(/ Shifts)(/ Sigmas,1x,a40)(/ New:)(0Correlation matrix:)(t15,10f11.3)(20x,5(: ), end LEASQ/)@N`N*6N@NDNYNvNNNN؂FP SIGFP FC1 PHIC1 FC2 PHIC2 FC3 PHIC3 FC4 PHIC4 FP FC1 FC2 FC3 FC4 FQFPFPFPFPH K L FP SIGFP FC PHIC W WDEL HHHFQFPWF@@@@@@@``@@(1x,HKL,FO,SIG,FC,PHI,W,WDF=,3f4.0,11f8.0)`(i2,/,i2,/,i2)UNKNOWN SCRATCH OLD NEW READONLYPRINTER F U DFDU  environ.def default.def (a)@@@@abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ3` d`4` = = =` ? I I IKKMK`OHJFDQPWABYIRGKLMPABCIFRH?  ` ` `   @   @ @      @ `HH  ```!HJFDQPWABYIRGKLM"`  "@"WW %W@%W`%W%W%W%W&W &W@&W`&W&W&W&W&W&W&W&W'W 'W@'`P(From ,a,, ,a, ,a)`"` ``@@ +@ + (a, line--- ,a)@@,@@|@|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)-@()()ؘ()() 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. 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