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FREADONLYDATAPRINTER$Date: 2002/07/30 15:55:17 $ALMN Normal Termination of almn(a,/,a,i4,a,a,/,a)(A,A,/,A,A,A,/,A)(a)(//,A,F9.2) FILENUMB Key_Word Error, For CRYSTAL FILE_NUMBER line:- File_Number Given = Is invalid only files 1 to 2 Allowed, Ignoring this line -ORTHMAXRBFACSCALFLIMSYMMCELL Key_Word Error, Wrong type of input for LABIN line:- If Sub_KeyWord = FILE_NUMBER then third Arguement MUST be an Integer Ignoring this line - Key_Word Error, For LABIN FILE_NUMBER line:-LABIN RMSOUTPPEAKSMAPOUTEND input error NCODE errorERROR:HEADER NOT THERE, ILLEGAL FILE Large Difference in CELL DIMENSIONS Small Difference in CELL DIMENSION Awful symmetry error??Self-rotation functionCross-rotation functionSelfCrossResolution limit reset Sphere Radius too large - start again !! Sphere Radius > 0.5*cell edge. OK?? Sphere radius reset to:Sphere radius reset ** symmetry card must be given AFTER peak card** ** cell card must be given AFTER peak card** STACK error(i10,a)Normal terminationSCRATCHNEWUCOEFFS1COEFFS2 ** LIMITS WRONG - INCREASE NSLIM PARAMETER** ** LIMITS WRONG - INCREASE NCLIM PARAMETER** Total Number of REFL. for XTAL 1= Total Number of REFL. for XTAL 2= Refl. in the resol. limits Refl. accepted Problems with number of reflections - reset FMIN Invalid crystal number Normal termination of ALMN (//,a,//)almn_run REINDEX HKL h,k,l ie: Orthogonal Crystal axes are alignednorequired REINDEX HKL -h,-k,l to align Orthogonal Crystal axesyesreindex_operator-h,-k,l REINDEX HKL k,h,-l to align Orthogonal Crystal axesk,h,-l REINDEX HKL -k,-h,-l to align Orthogonal Crystal axes-k,-h,-loperatorSELFCROSSKEEP NBETA errorERROR - WRONG LMAX IN FILE 2ERROR - WRONG L IN FILE 2ERROR - WRONG N IN FILE 2 Normal termination of ALMN * **** Error in map read *** error in map inputPKFITP: singular matrixPKSETM: singular matrix CCPDPN: illegal status : CCPDPN: illegal type: Message number 00000000Last system error message:: WARNING: $TEXT:Warning: $$ comment $$ $$('CCP4 software suite: library version ', A)(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,I4) Illegal number in field Real number expected at end of lineERRWIN*** Warning*** Error*** Program Terminated *** Unrecognised errorProgram continuing ...(' ERROR with label assignments ',A,' and ',A)(' Neither ',A,' nor ',A,' recognised')(' OR maybe ',A,' has been assigned twice ') 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(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 LRINFO : IndexMTZ:V1.1 (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 isSORTSYMIFrom LROPEN : Unrecognised Lattice type in header, set to PFrom 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?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 LRSYMI : IndexFrom LRSYMM : Index**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 Data **** Incorrect (0.0) CELL element in subroutine rbfro1?? ****Resolution missing No symmetry data !!!Warning: symmetry already givenWarning: R switched to HXMLFILE.xmlXMLFILE OVERWRITTENUNKNOWNhtmlccp4_versiondateCBINCHTMLCCP_PROGRAM_IDCCP_SUPPRESS_HTMLCCP_SUPPRESS_SUMMARYCCPNUN: Can't find an unused unit(' **CCPOPN ERROR** Invalid parameters in call',/)**CCPOPN ERROR** Invalid parameters in callTERMCCP4_OPENNL:nl:/dev/nullUNFORMATTEDFORMATTEDSEQUENTIALDIRECTDELETEWORDSFORTRANLISTCCPOPN 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 (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 (A4)**MODECV: CONVERSION OF BYTE OR INTEGER*2 TO INTEGER UNAVAILABLE**(/,A)(A,/) **FILE DOES NOT EXIST > Logical name logical name (A,I4,A) ***** WARNING - MORE THAN ITEMS IN THIS LINE - IGNORING THE REST****(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: PABCIHRCUPGHEMSYMLB3: 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 ROTBYTESUSERLOGNAME;From LPHIST : Index* There is no History information in this MTZ file* HISTORY for current MTZ file : (A,I3,5X,A)(4F6.2)SYMTR3: character array too short(I1,A1)(1X,A1), Symmetryw+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: *** Error in CCPTOI, bad convertion ***(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_fiofmtdo_usdo_udstartiosueread startstartwrite startsfeendfilestartintinwriterecendlist output startrewinds_catNOYESZERONULLr+wwmalloc failureopenfort.%ldno spacesdfuSTOP statement executed getenv_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 0123456789ABCDEFrd_ed, unexpected code: %d rd_ned, unexpected code: %d left offw_ed, unexpected code: %d w_ned, unexpected code: %d %.9Gunknown type in liomalloc(%u) failure in %s %#.*E%+.2d+00%#.*f? ף< #<@A=\@@@4CC?| @=>Afff?L=w+23po:]?@=.eBX?o@75HBw?BB ABL>?^͎?-DT! @z>ư>F@MbP?ll??ư>$@?Q?@s*> _&{?z4`33 ɏ@n@@A[An4(A:ALA^A7pAX(AAvϒA䔛ATRAARAaA%AFA?AAgAAiAʃBBt BEB{BBdB5Bn#B'B+Ba0BI4B~8BB9 BBBzB;B"B''Be,BS1BG5Bl:B?BCBUHBLBQB`%VBZBM_B5cBlhBlBqBD vBzBBd́B BLBkByɊBBnCBVBB B.B1hBߠB؞BUBEGB}BhBÉAArA4AjBP B"B6BAB} B%B*B/B5B*:B88?B?DBoAIB=NB 5SBR'XB]BwaBfBkBpB{uBQzBt$BB'`BĆB(BBBIBBtB `BBB0lBnàBBoBaçBBRiBB B[BBeBGBB'B+B,TAWA $AOAKBB2U BB{TBB|!#Bw(B3-B3BB8Bu=B-BBGBLBQB WB\B!aB&$fB!kBpB\uByBq~BB/]B͆B"=BBBB BQBܷBBvBB&DB@B:B aBBBtBpαB_'BcBzָB,BBֿBe*BV}BB!B(~AA6B BBzBe*BBE%B*B/0B{5B:BA@BNjEBJBPB;UBshZB_BdBiBnB'sBxB~BnBBBB{tBBaB֒BHBB*)B2BB(oB$٣BABRBBtBدB;BqB5B^BƼBBwBB.B܈BAB:BBB[B ByBBΈBF!B&B,B (2BO7B+=BdBBHB,eMBRBD XB S]BÓbBgBmBi/rBWwB^z|B̀B_XB[B#jBB3sBBatB B"nBfBaB؞BMBB4BSBBBB\BǴBA1BBBmgBB0B,BmBWB8BB`vBB1B6BgBDzBLwBv`"B7(B-B3Bba9BH>BDBJBOB UBuZB_B3eBEjBoBuBYzBBcB#BߏB'"BB?BˑBTTBۖB`BtBfBB@dBB[BgժBjMB įB>9BBBBBoBB#JBBBDBBXB;B$BBBBOB BBDB#B)B/Bh4Bv:Bar@B%FBKBiQB0VB\BobB2wgBlBJrBwB}B(B΃BopBBBFBސBsBBB2&BʲBq=B2ƢBMB:ҧBUBs׬BWB9ֱB[SB϶BDIB'»B9BB$BB6 B|BB\B#B$7B-B/B8xBUByIBB B|B6)B/B5Bt;BAB_GBs(MB@RBFXB>9^BcBdiBnB"ltBTyBRB]BcBͻB%fBw BBSBBB)BBWB)B|B= B虩B%BB7BBCBƸBHB*ɽB$HBBABƼB`6BB%BBB3BB>hBB$HBB#B}BBfBoB6B=vB{BQB^kB'BOBBGBBuBKBBÕB 7BՠBrB BB0;B\ϭBaBBiB6 BRB!BB/BʴB+8BB:BB7BB/B0B:#B#BBB6BoB[BSBB,4BޢBBGBBHB|NB\TBbZB`B1fBQlBbrBwBn}BBTBB4BBq]BB͔BBB}0BݜBB0BF֤BryBQBBtUBBKBBhB2FB2׾BfB9BBB BÓBJBbB&BlBx+B0B+BB'BBBYBBmBBhsBBd[BB?BDOB8gUBXy[B|aBpgBXmB33sByB~B ABBBqBBPBBՕBBCMBZBBiBBĨB(B&BB~B@BBBBrB'BJ۵B"B:BBؐB8BjB4B#BBaB]BB1B*B^BBBBB 5BBMB8BbaBRBpBBzB~CCOCU@CCپCdCk; CtB"{B]BBBBBABlB RBM3B;BB5BB]B$(BB޳B2uB3BBBH_BuB9BtB"BCB`vB~BBeBmBBEBUB{BB~BBB B#jBB0B0BBZ5BBF%CiCCC{3CuCLClC9 C$y C C2ƀBۃBBB BBMBՕB˜BBB)mBHBv BB`ŬBגB"]Bg$BBKBiBS%BBSBDKBBcB\B BMB[B'B¦BIBB=B (BMB^BBҏB&BBpNBBvqBCGCBC9CCj^CC` C) C0l CO CC1CB$B3B]Bu"BBV߳BBcBaB0BIBB/BRBnBBːBxKBB7BcnB BB~B6+BB~B%BBnBBhB}PBBECC.C6+CvCHC^ CT C C C-CtCxCC GCCCCB?B1șBӜB؟BآBԥBʨBBB B#{B]BjC*CXJCΙCC6CC C CKh C C]CGCCC CgCӮC,C;CUC7BB:BB$B2&B"B0BBBBҺB$BBuBPBE'BBBBgB 1BB]B~B]>BBBpBX(BBNBCBBBjMB+BPCgCfCICCC; CW C C( CuCGCpCZCCVC$9ChCCGCZC CC:2BIB6\BhBpB@sB[qBkBv`BQBp?BR)BB|BB}BB]^B1BBBƜBeB,BNBBsB1B]B8B!_B%BRB{B+CC@DCCCTCC֖C C; C C C-C|CCCgC׳C CKC–CAC6+CtCC CM!CzB@BBB)BBVB^BAB@BhB~BgBKBC-B BBB?B>hB8BBBBaB2&BBΨBfB-#BqBЕB2&CCC2CCC7 CC C C5 C1CC-C~COC.CpnCC CXC`CC]=CC& CC"Cf#C$CìB6ܯBBBB~ B BD BBBBBB BRBgBDBHBBBjBVnB;BBBB#[BBB5NCxC C2fCC]C+vC( CR' C~ CS C0+CUCCs(Cx{CCCpCCC_CCC J C!C@"C/$CKz%C&CB(C0 Bz%B9BsHBRBXBDZBWBNQBGB>9B'BMBdB\B[BoB}B?WB/.BBnBB'qB Asymmetric volume of Crystal - OK??)(/ Output from ALMN stage will be read from file(s) : a,ssigned to coeffs1 (and coeffs2))(/ No Reason to read map given !!!,/ Do you want to PR,INT or PLOT or FIND peaks??)(/ Previously calculated map will be read from MAPOUT,// Title: ,a,/)(/// ROTATION FUNCTION PEAK CALCULATION,// All symm,etry related peaks and matrices will be calculated for ,i4, peaks found in map ,/)( Peak threshold = ,f8.2,//)( Peak threshold = ,f8.2, * RMS density,//)(1 Rotation function peak calculation,/// All symme,try related peaks and matrices will be calculated for ,i4, input peaks,//)(/// Map points higher than,i5, printed.)m n`no@oooop@ppp`qq`nrrs`sst`tt uuu@vvw@ww( AHVSOR ERROR **** STACK ,i10, EXCEEDS 16)@{(//// Maximum BESSEL Order = ,i5)( Small RMAX cf Bessel functions - LMAX ZERO - BAD NEWS!!)( Cut-Off in N for Even L,/15i5)(//// Maximum BESSEL Order for origin removal = ,i5)( Small RMMAX cf Bessel functions - LMMAX ZERO - does it,matter??)(/ Value of ALMN,BLMN arrays(NBASA) for XL1 is ,i6,6x,Program limit is ,i6)(/ Value of ALMN,BLMN arrays(NBASB) for XL2 is ,i6,6x,Program limit is ,i6)(/ Value of CLMN array(NBASC) is,i6,7x,Program limit i,s ,i6)(/ Value of SLMN array(NBASD) is,i6,7x,Program limit i,s ,i6)(//// Listing of data for crystal,i5)( More than 10000 reflections, program reset Fmin to ,f12.0)( Only ,i5,reflections used from ,i8,/, program resets Fmin to ,f12.0)( Number of reflections for crystal,i3, is,i6)(/, Number of reflections in 20 (2sin theta/lambda)**3 ranges ,//6x,(2sin theta/lambda)**3 Number d (A),/)(i5,f8.5, - ,f8.5,i10,5x,f8.3, - ,f8.3)(//1x,Intensities are divided by ,f15.5)(// Largest Reflections are )( h k l Rsq Fsq Mult)(3i5,f10.4,f15.2,i5)( Spherical harmonic coefficients for crystal,i5)(2i10)(5x,2e13.4)(/ End of ALMN calculation ,4i5){{ |`|| |}`}} ~~~@@` `@t{a,c*xa,c* b,a*xb,a* c,b*xc,b* a+b,c*x(a+b),c*a*,cxa*,c (///25x,Eulerian angles Polar angles,//22x,Alpha Beta Gamma Peak ,Omega Phi Kappa, Direction cosines,/, PkNo Symm: 1 2,//)(/2x,Peak,i4)(4x,3i4,4x,3f7.1,3x,f8.1,5x,3f7.1,6x,3f8.4)( Origin peak,31x,f8.1,5x,3f7.1)(///, The rotation given by the angles of a peak rotates ,/, coordinates in the orthogonal frame of crystal 2 to ,/, the orthogonal frame of crystal 1.,/, Beware of axis permutations introduced by NCODE = 2, 3 or 4,///, Rotation matrices are defined as follows:,///, ( l**2+(m**2+n**2)cos k lm(1-cos k)-nsin k nl(1-,cos k)+msin k ),/, ( lm(1-cos k)+nsin k m**2+(l**2+n**2)cos k mn(,1-cos k)-lsin k ),5x,Polar angles,/, ( nl(1-cos k)-msin k mn(1-cos k)+lsin k n*2+(,l**2+m**2)cos k ),//, where l m n are the direction cosines of the axis,/, about which the rotation k = kappa takes place.,//31x,( l ) ( sin omega cos phi ),/31x,( m ) , = ( sin omega sin phi ),/31x,( n ) , ( cos omega ),/)(//, ( cosa cosb cosg - sina sing -cosa cosb sing - ,sina cosg cosa sinb ),/ ( sina cosb cosg + cosa s,ing -sina cosb sing + cosa cosg sina sinb ),5x,Eulerian angles Alpha, Beta, Gamma,/ ( -sinb c,osg sinb sing cos,b ),/)(///, Remember this,/18x,when Beta=0 can only define Alpha + Gamma .,/18x,when Beta = 180 can only define Gamma - Alpha.)(// Unique peaks written out to file ,a)(! Peaks from ALMN,/TITLE ,a)(a)(CRYSTAL,i5, ! Ncode, orthogonalization ,a)(SYMORTHOGONAL,2i5)(! Symmetry operation ,i5,/2(3f12.5,/),3f12.5)(PEAKS,i8,/! Alpha Beta Gamma Height)(i6,3f10.1,f10.2)z 0`ˋ( All P()s. are negative or zero)( **** MAXIMUM NO. OF BETA SECTIONS EXCEEDED)(1)(//// ALPHA HORIZ, GAMMA VERTICAL, BETA=,f5.1,/)(8x,36i3,/)(i3)(1x,f5.1,2x,36a3)&( Factoring error in MDCFT,//)( MDHFT more than nine dimensions,//)?(1,21x,P E A K S E A R C H,//)( Peaks must be greater than ,f8.2)(// Peaks must be greater than ,f8.2, times RMS den,sity,f12.4)@(/// Multiplying Scale Factor used on RF Output= ,e12.4)(// List of maxima on each Beta section ,// Section ,number Alpha Beta Gamma Peak height,/)(10x,i5,5x,3f7.1,3x,f8.1)(// ALPHA HORIZ, GAMMA VERTICAL, BETA=,f5.1,/)(8x,36i3,/)(i3)(1x,f5.1,2x,36a3)(///).`()()()()"UNKNOWN SCRATCH OLD NEW READONLYPRINTER F U DFDU  environ.def default.def (a)2@2`@2@  abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ@H`dH`RRR TT`V T XYHJFDQPWABYIRGKLMPABCIFRH?bbbbg b@b@b`bb@b@bbbbb_ Hb`b`ii ii@s@s ssu@w5(/ Minimum density in map =,f15.5, Maximum density =,f15.5/ Mean density =,f15.5/ Rms deviation from mean =,f15.5,/)(0TRANSFER ERROR DETECTED IN MDFTKD,//)`(/ **MWRSEC: MODE MUST BE 2, =,i2) (a, line--- ,a)@@@88( Inconsistency in Cell Dimensions - replacing old:,/, Old cell:,3x,6f10.5,/, New cell:,3x,6f10.5)( FFTLIB: Largest factor exceeds ,i3,. N = ,i6,.)( FFTLIB: Factor count exceeds ,i3,. N = ,i6,.)( )(a, />)(a,)jjt@( )(a, ,a,=",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)@()()إ (/,/,/,/,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) ` `    @ ` `  @  @  `      @ `         P754<@?M@d  1234567890   MAP (`@@׳]?@@z7>qxs?Oy?@5?@5XYZ(/ **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)d@dd (/ **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, : )@,ҵ@d$@'" #!0123456789+-*/E.e  =, @? @@@```  1234567890(/ **SYMMETRY OPERATOR ERROR**)( **INVALID CHARACTER...,a1, **)( **BLANK OPERATOR FIELD**)(/ **NO OPERATOR**)( **LAST GENERAL POSITION IS INCOMPLETE**)```Ÿ`````(i2,/,i2,/,i2)( <,a,>)( )(>)(a)(a,<,a)Pim(
)(i2,2(:,i2.2))abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZXYZ123456789@@$Id: library.c,v 1.62 2002/06/14 12:31:51 ccb Exp $  @ `UNKNOWN   SCRATCH   OLD       NEW       READONLY  `0`0( In PGDEFN: Nsym = ,i6)vvvvv v@v`v@vvvv@Lt	\
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