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P! $j*PPP jAP tjaPXEEE EPF$ $TjPPP( ` ǃI| ǃd !| D@ ~ǃd ax xd d tae xtDŽlB ~担t?d~z f'z PV3f  PAl $.j)PPP jz PPPjPPP jz PPPjPPP  % Pj,!PPPY  9 PR} M PE jaPP jz PPz EEكٛz ۃ EMٛz { P ,Q%P{ ك@ X @X@X@X@ X jPAx Pu PEe PAe P=e P9e Pz P  =P ,Q%Pz P,jP ,Q%Pz P $ =Pz Pz Py Pz Pz Pd PPIǃy ǃd =e E9e d 0;EEe EAe d ;Ev{ pAx Eu d ;E8z d Pd Pd P]C]E؛z f  =Pd Pz jP ,Q%Pz PPz Pz Py Pz Pz Pd Pd P0y Zy d ݃سz }Ef fEm]mE}d ;~ax d كI| d  d ,^u ;( =}@ۃd p ۃd J ۃd Jٛd JJJٛd JJJ ٛd  d z ;D; =, =EEfvٓ1e 1e كfv a P]A jPV jy PV jPV jPVqy gfff)‰U jEPVF jd PV4 jd PV" jd PV jPV j1e PVd u Pq@ jPV jy PV jPV jPVy gfff)‰U jEPVZ jd PVH jd PV6 jd PV$ jPV jPVd B;Ud B;Ud B;UXd   P $j PPP jy PPPvj !PPPZ   PS~EEEE$ǃ5e ǃz  ( =Eǃd Jd d  ,^d P  =P Pz d Pd Pd P=]E؛z fjP ,Q%Pz PPz Pz Py Pz Pz Pd Pd P0y =݃سz }Ef fEm]mE}d ;~d H  =| d Eǃd | lz hd lhD ( =PuM!| hDD\ae d لlٜl@;Eq5e z d B;U5e w  Pj&APPPd   P] $Jj5e PPP jPPP: $j2PPP   Pj0PPP  ) Pj/!PPPj  = PcjaPPP7 o Q P0[z  e P j&PPP  y P $jz PPP jPPP{ $xy >EEE EE!EEEE EP!z t  Pj'PPP   P $jAPPP z t  P8 j!a  P8 jPP $8 j+PP- $j8A $W8d Eǃd ~Rd }z djPdk j{ PdT@;E~F U P72 Eǃd `d t z t ǃd \yD d d d ؋z ] PEP+ٛd z tn>tid Eǃd 97ae d ƍلl؄hٜlB9~݉d ax d D{ # i P6 jd P` jd P`d ax $)E jEP`d Eǃd 9Wd d لc ؋] EP)E jEP`W@;E~Iy # } P5 jd P` jd P`d ax $)E jEP`d Eǃd ;Ed d لc ؋] EP(E jEP`a@;E~5d ك؜ax f  P4 jd P`  jd P`ax $'E jEP`d Eǃd 9Qd ax d ك4،c ]jEP`h@;E~Zy 4  P3 jd P`# jd P` d ax $'E jEP`d Eǃd 9d ax d ك4،c ]jEP`y@;E~M  P2 jd P`A jd P`* jP`d Eǃd ;E*d jW`@;E~y   PL2 jd P` jd P`z jP`cd Eǃd 9*d jW`'@;E~d B;U  P1y t$EEE EP   PR1{ #  P.1 jPPr jd PPZI| $h$E jEPP4d Eǃd  d ل| ؋] EP$E jEPP@;E~  P]0 jPP jd PPI| $#E jEPPcd Eǃd ~@d كسI| ،| ]jEPP@;E~z u8 Mǃd ~ ax D@9~d d Eǃd  d ل| ؋ٛ{ Eǃd { ax d Tf!u \d T'dػ؋z \كft/\D] PEP"\\!d DŽu \yD@;EPd B;U 1 P3.d Eǃd ~0d u jPPR@;E~D, E P- j+ PPe[^_]ÐUWVS[E`M PdEjPjPuN PN Pu QjPN PkjPN P#O ~ M; Pj'PPPV  POz3$<jSPPP j#O PPPjsPPP  GPj,EB#O `jPN PjǃN jPN PFE8M 98SN jjPV"jjPV" [Pu+ jM PP蹿 jKM dPP蕿o$j!PPP jSP{tkLjPjPM dPsN P"jPsN PjPjPVsN P! uMBM `N M 98N jjSPN P{! Pj&sPPP  P${DžphpBPhN A$bPRQxVY jbVPP? Pj(PPP  P$jPPP e[^_]ÐUWVS [EPE}}u ǃrJ  rJ =@~ǃrJ  rJ }(Q%@~ǃrJ rJ PjPjPURP/ >~܍e[^_]ÐUWVS[ǃY ǃY ǃN ǃ L ǃY u jPuK PjPjPjPM P7Y PK P 7 ;B@ jP7Y PjjPP7Y P @ Pj1wPPP  Pj1PPP  P$qj2PPPE } P>j7PPP J P j)WPPP  Pj-PPP  P#$j.PPPf  7P_j PPP3 k KP,j+WPPP 8 _Pj PPPͿ  sPj.PPP蚿  P$j07PPPT  PMj1wPPP! Y Pj0PPP & P$j$WPPP訾  P$j&PPPb  'P[j&PPP/ g ;P(jPPP 4 OPj17PPPɽ  cPj#wPPP薽  wPj1PPPc  P\jPPP0 h P)j.PPP 5 PjWPPPʼ  PjjPP7Y PBuǃY +jjwP7Y PuWjPK P5I !jPK PI ǃN jjPWP7Y PǃY jPK PY =ub Pj)wPPP荻  P$sj!Y dw PJj!PPP V +PB?$j7PPPغ j3PP#P蹺jWPPP蝺  SPjwPPPj j3PP#PKg$Hj-PPP T {Pj PPP !ǃdY Y h PjwPPP莹 jPP#Poj jPP7Y Pt"jjPP7Y PlǃY L jPK PjL jPK PQ]Ufv؉dمd؛f Pj-7PPP荸  P$sjPPPG j Y PP'P(jY PP'P  DL كL fsٛY  Y ؋L Y L Y hjjPP7Y PRuǃ L ;jjP׈P7Y P%x Pfj"PPP: rY tN %N  Pj1PPPڶ  Pj4PPP觶  Pj7PPPt  /P jPK PP!̾ǃ N ǃsK ǃwK ǃ{K ǃK ǃK ǃK ǃK EǃI ~xL UI I MN hUDDŽI MDŽlB~E@;h~Y f CPItW$6j,WPPP  B kPjPPP״  Y PY PQf P$jPPPj j Y PP'PKjPPP/ jY PP'PK$ 8Y ٛY Y ٛY $jPPP袳  PjPI 3 ` PPP[  PTjPI 3 ` PPP L P 8Y ٓY ۃٛY $jPPP蔲 / ( =EǃI Q/ I gK xN tA =I ( =I I ( =I ,^ I P I PΡK P/  =P/ RN | K PK PK P]E|ؓY f3؛Y f%|أY ݃سY }Ef fEm]mExʃ}gK ;~gK tD؃ˮ\I `لٜI tلٜ`"ውt؄ٜ ؄<ٜ<` t؄ٜ؄\ ٜ\ ؋@;EEǃgK gK N N Pل؋ل؄ػˮٜL N P N ،<ل،ٛM ،ٓkK ɍoK ،\ لfvكǮfٞrgK ٜI )كkK ؋oK ܻ؋M gK ٜI sK gK DwK ؄{K ؄K ؄K ؄<K ؄K ؄\ كˮt،ٜ،ٜ@;E< L >EEE 7EEWEEEE EPN t Pj'7PPP藭  3PG$}jwPPPQ  [P j$WPPo$ jJPP̶ͦ$^蹶$K jAPP菦莶$ {EǃgK K pgK lgK u Y K K l؋Y ؃Y p]OPEPܻplكǮ؜N fuU PU jgK PV蟥 jK PV荥 jK PV{ jW P jgK PVJ jK PV8 jK PV& jgK L PV  jI PV jO PV j3Q PV̤N $E jEPV詤訴 L  P) jgK PVs jK PVa jK PVO jL PV: jI PV% jO PV j3Q PVN $E jEPVأ׳l@;E PQ謳 L t$EEE EPككK ɍwK {K ػˮٛK كsK ؋K ٛM ؋K ٓkK ɍoK ؋K fvكǮfٞrٛK "كkK ؋oK ܻ؋M ٛK wK كˮسsK {K  P+ jK PPo jK PPW jwK PP? j{K PP'sK $5E jEPP, #P  j)wPPΡͱЍe[^_]ÐUWVS [E8~h ; = pPj#PPPTP茧  P$rj!0PPPTPF ~j_P5 h U => ǃ>  =( =E> M9Jh > E썳> U ( =( = =;> tAME9~ˋh  =( =M> J( =BE9$h ʋp H( =@E9~틃h  =E> M@M9֋l .HjPjPl ` Pl  RSl /Hh 5~ij@j@l TRl LQj@j@l  TRl  LQ E96h  =e[^_]ÐUWVS [ǃ0@ u jPu@< PujPjPjP? P@ P@< PÝ ;B@tjP@ P褛jjPfP@ PU  Pj&PPPo  Phj1@PPP< t $P5`8$"j1PPP . LPj1@PPPã  `Pj1PPP萣  tPj*PPP]  PVj0PPP* b P#j@PPP / P$j sPPP豢  P$j`PPPk  Pdj PPP8 p P1\jjkP@ Pǃ@ jPjPjP? P@@ P@< P謚 ;B@uDjP@@ Pá\@ 0F0jP@@ Pjo< ǃ? @ E荃(< U97< u? < EuD;~EU9~㋃< DŽ< ? >ǃ0@ (PjPPPĠ j? PPP襠jPPP艠  <PjP ` PPPF ~ ? PM @HjjP`P@ PuD PPjPPPџ  zojjP`kP@ PQ{ dPj"nPPPf 0@  xPMx$:j&PPP F P2$j@PPPȞ  P$j!`PPP肞  P jP@< PP/ڦD, P j)PPЍe[^_]UWVS[}ǃ9 ǃ9 9 9 4w09 Dž8<Dž@DžH9 LDžPDžTDžXDž`DžhDžpDžxEEEEE 8P9 EEEEԍEȍE̍EE EP PWj40Vj405dj40Cj40"{ >c& Pj0PwP{P躛  Pj1WPwP{P臛  +Pj0PwP{PT  ?PMj1PwP{P! Y SPj4PwP{P &E9 EE EPe[^_]ÐUWVS[Eu }Q$K I$$$I($$I,$$I0$$I4$$d$I8[^_]UWVSL[jjPP8 PǃX9 ǃ7 u jPu(6 P\ jPjPjP7 P8 P(6 P誒 ;B@jP8 P苐jjP[P8 P<  Pj*PPPV  POj*PPP# [ PG$ j)PPPݘ  Pj2HPPP誘  Pj-PPPw  PpjPPPD | $P=h8$*j2PPP 6 LPj1(PPP˗  `Pj!hPPP蘗  tPj!PPPe  P^j/PPP2 j P+j-(PPP 7 Pj%hPPP̖  Pj"PPP虖  Pj1PPPf  P_j1(PPP3 k P,j.hPPP 8 P$($j0PPP躕  <Pj,PPP臕  PPj1(PPPT  dPMxx$:j hPPP F P2$j hPPPȔ  Pj PPP蕔  P jjPH`P8 PuǃX9 cjjPP8 Pu jjPRjjPP8 Pu jjP(jjPȮP8 PujjPȮP8 P3jjP(P8 PWǃ6 (9 E܍6 7jP(6 PgU\D؛df ? ~ƃ P貢 j(9 PP荣3jP7 P輔 jP8 P>e7 jP ,Q%P8 P7 P8 P7 P6 P8 P7 P\9 P7 Pǃ7  =E䍃6 0U906 M؍Eԋ6 /HM؈PuT P j PWu j6 PWPj PWuӑ 6 6 <Auq7 @>u Pj(PWu} j6 PWPdj PWuR  7 6 U9X9 tW P j ( =PPP jHPPPА  ( =Bh9 U䍃6 9 }ЉE̋M̋}Ѓ,^B =L9 x6 P  =P P舆 jP ,Q%P8 PP8 P7 P6 P8 P7 Px6 PP06 E̋0  =Px6 PuD =U6 9yǍ7 Mȋ Eč7 UL9 6 Mċ( =Uȉ 7 PH6 PuXM؃7 6 y]E5؋6 7 P P Eٜ( =6 6 A6 MEM،, =ٜ( =،, =ٜ, =0 =Mȉ7 MME،4 =ٜ0 =،4 =ٜ4 =U96 MЋDh8 ǃ7  =} 6 987 E U 6 Ux6 ؊Q%@؊Q%@؊ Q%}Ef fEMmm؊Q%؊Q%؊Q%mYm؊$Q%؊(Q%؊,Q%mYmꋃ @ ؊4Q%A؊8Q%A؊h8 E6 h9 UMDM;D@B;E~h9 H} =T9  =Eǃ6  6 E /H<P L9 Ћ ( =P{T9 ‰6 ل( =؃P9 ؃7 ٔ( =6 y]E5( =؋6  ( =P POUٜ( =%6 T9 L9 M( =( =@;Eh9 }DŽ,^7 BDd8 ?B A Pj&hPPP蒊  P$xj'PPPLU =( =E jEPPPXj(RP 6 M9}E9Qh9 J ( =X9 tW Pj ( =PPP蕉 jPPPv Po$\jPPP0 h7 $ =jj j j,Q%P  IP IP HP DQ%P  =P  =P  =P $ =PPk>8jh[Pl @H Pwj((PPPK  0PDoD$1j7 PPP j(hPPP!X$j-PPP跇  lPj!PPP脇 , P j)(PP*)e[^_]ÐUWVS[ǃs ǃs ǃs ǃs&  u D@=^~ǃs& & D@=^~ǃs& G D@=^~ǃs& ] D@=^~s& u jPu t PjPjPjPt Pz P t P  ˮ ;B@njPz P}jjPHPz P N #Pj1 PtPtP̅  7Pj1KPtPtP虅  KP_$j2KPtPtPS  sPLj+PtPtP  X Pj1PtPtP % Pj/ PtPtP躄  Põ$j0KPtPtPt  ׵Pmj+PtPtPA y P:j-PtPtP F Pj, PtPtPۃ  Pj2KPtPtP訃  'Pj0PtPtPu  ;Pnj0PtPtPB z OP;j PtPtP G cP3w$j0+PtPtPɂ  P¿j,kPtPtP薂  P菿$|j/PtPtPP  ǶPIj+PtPtP U ۶PA$j +PtPtPׁ  Pоj KPtPtP褁 ܿ P蝾ȿ+$芾jkPtPtP^ 薿 ?PWj PtPtP+ c SP$jPtPtP 0 gPjPtPtPŀ  {P辽 jjP MPz PBt"jjPxPz P$VjP t P@Ns =jjǮ /HPPub Pj( PtPtP * P$ؼj&KjP t PMs Ǯ /H<Ptb ˷P腼j( PtPtPY 葽 ߷PR}$?j-ǃt jjPPz PuqjP t P4Qs jP t PQs jP t PPs %jjPPz Pt jP t PRك[sf.î ك_s6؊,Q%}Ef fEmۛs m؊0Q%mۛs m؊4Q%mۛs my Pٺj"P 8z P諺j) PtPtP} 跻 /Px裻C$ej3KPtPtP9} q WP2j t  kP j3PtPtP|  P jP t PtPv5jP t PsjjP MP t P EEMAPU t B jPtPQR t Pr P j PtPu jPs Ǯ ` PtPu超$H j+PtPu jPs Ǯ ` PtP`u_z Pz Pz ك[sfH P j!KPtPu jz PtPt jPtPt jz PtPt j PtPt袄s U:z كsî كs؏,Q%6] EPnE tPtPEPM6؏0Q%]E$2E tPtPEPWs 6؏4Q%]E$E tPtPE]tPtPs Ps tPtPs Ps tPtPs Ps s s ;~Es ;~Kw& Es Uî ( = =z)щʍs Ms M9e ϸPj"PtPtPx  Pʵ( =)‹MMM9}f P蒵j/PtPtPfx 螶 P_j+PtPtP3x k P,j2KPtPtPx 8 3Pî ( = =w& s s ‰UjEPtPtPw ܵ GP jPtPLq js PtP4q js PtPq js PtPqw& s s z)‰t o& zî ‹DŽ( =@=z~ [Pѳj%PtPtPv ݴ î ,Q%PePٛt î ( =Eǃo& ct Eo& î B =M,^Q s Uî ( =Pe# s MUî ( =PeM‹Mك_sسt ،( =ٛt U( =5t ot Pî  =Pî Rk =Eǃs& lî |s& xot t_t pgt lx|t؈Q%A؈Q%A؈ Q%] EPpx|t؈Q%B؈Q%B؈Q%]E$slx|t؈$Q%A؈(Q%A؈,Q%]E$(@kt t hpx4|؈4Q%l؈8Q%؈0{t  P&j& PtPtPq 2 P$jKPtPtPq j{t PtPtPqЯ P莮j%kPtPtPbq 蚯{t P u PtP] PG P& Ps Ps Ps Pw& Pî ( =t P<0{t  ӹPj*PtPtPp  P购߮$衭jKPtPtPup j{t PtPtPVp葮$S~#$@jPtPtPp L 7P j PtPtPo  KPڬj'+PtPtPo  _P觬j#kPtPtP{o 賭 sPtj%PtPtPHo 耭 PAj%PtPtPo M P j+PtPtPn ǃz zt @Ew& ؉Eǃo& zo& ds& `md+w& BU`9|=î \z s& \ل( =ٜ( 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(/,a)(a200)(/,a,a8,//)(//,' *** Unknown command, try again ***')(/,A,/)>> give your option (or hit to list options)selected: ABSENTMODECALCCHECKHKLCOMPLETECORRELDELETEEXPANDFFTFOURPTHLCONVI2FLISTMAPMAP2SFMAPINMAPLIMMAPOUTMAPSTATMERGEOPTION1PHASHFTPLOTPURGEREADREDUCEREINDEXRFREESELECTSETSORTSTOPQUITENDEXITWINDOWWRITE !!! WARNING, premature end of input !!! have you saved your changes ??? type yes if you really want to stopN The data base has been modified without writing out a new structure factor file Do you really want to quit (Y/N)Normal end program sftools(a80)(A)(A,/)(22x,i3,7x,a1,4x,a30)(A,i5,A)(/,a,i5,a)(/,a,/) HELP OPTION: ABSENT COL col_ids IF COL col_id = 0 ============================================ Option to generate Missing Number Flags (MNFs) This command will set the values in the columns specified by col_ids to absent if the value in the column specified by col_id is zero. A column identifier can be either the column number or the column label. The part following the IF keyword can actually be any valid selection expression (give SELECT HELP for more information on selection expressions) Reflections that are already deselected due to a previous SELECT command will not get any MNFs Also note that after this command a SELECT ALL command will be issued automatically. EXAMPLES:(assuming column 2 has label sigma) absent col 1 2 if col 2 = 0 absent col 1 2 3 4 if col sigma = 0 absent col 3 4 if resol > 3.0COLIFSILENTABORT Give the column names or numbers of the columns that have absent data for the selected reflections e.g. type: COL 1 2 3 4 or type ABORT to return to the main menu Give a selection statement to select reflections that contain absences in one or more columns e.g. type: COL sigma = 0IF MNFs will be set when : Setting MNFs for : Column Type LabelSILENT COL = -1.0E+10 Setting MNFs for column : - SILENT ALL !!! Warning, all reflections are now active !!! !!! WARNING, unknown argument !!! give ABSENT HELP to get more information !!! ERROR, in subroutine addcol !!! !!! ERROR, too many columns !!! change parameter maxcol to at least !!! ERROR, too much data !!! change parameter maxdat to at least or delete the map currently in memory. Notice: This option is will become obsolete in the next release. Try to avoid using it in scripts. OPTION: MODE BATCH | INTERACTIVE ================================ Bring the program in or out of Batch mode Use MODE BATCH when running SFTOOLS in batch This surpresses some questions by SFTOOLS, e.g. to hit return to see the next page in LIST REF Use MODE INTERACTIVE to return to interactive mode if that would ever be useful EXAMPLES: MODE BATCH MODE INTERACTIVEBATCH SFTOOLS is now in BATCH modeINTERACTIVE SFTOOLS is now in INTERACTIVE mode !!! Warning, missing argument for command MODE give BATCHMODE HELP to get more information(a1)(a7,3i1) OPTION: CALCulate result = expression ====================================== Command to perform arithmetic on data columns The expression is evaluated and stored in the column(s) indicated by result The expression may contain operands and operators and should follow the Polish notation This means that first the operands are given and then the operator. (e.g. 5+3 becomes 5 3 +). It is the users responsibility to assure that the correct number of operands are given for each operator (see list below). Operands may either be a value, a column_id or some kind of function- value : integer, real or complex value. Complex values consisting of an amplitude and phase must be enclosed in parentheses e.g. i=(1.0 90.0) or square brackets if they represent the real and imaginary parts. e.g. i=[0.0 1.0]. Press return to continue- column: A COLumn keyword followed by 1 or 2 column_ids (numbers or labels). Give 1 column_id if you wish to use the value in that column. Give 2 column_ids if the columns contain complex data. Enclose the keyword and the ids in parentheses if the columns contain an amplitude and a phase. Use square brackets if they contain the real and imaginary parts. If a column value is absent then the whole expression evaluates to absentFUNCTION one of the following build-in functions- C : This evaluates to 0 for centric and to 1 for acentric reflections- M : This evaluates to the reflection multiplicity (e.g. 2 on two-fold etc)- P : This evaluates to the phase restriction for centric reflection or for non-centrics- H : Returns the H-index for this reflection- K : Returns the K-index for this reflection- L : Returns the L-index for this reflection- RAN_U : Return a random number from a uniform distribution between 0 and 1. The set of random numbers depends on a seed value which is 1234 by default. To modify the seed value (and hence get a novel set of random numbers) you must issue a command CALC SEED number where number can be any positive integer- RAN_G : Return a random number from a gaussian distribution with mean 0 and variance 1 (see RAN_U for the SEED value)- RFREE(r) Randomly returns 0 and 1 values for use in RFREE for XPLOR. If 0 < r < 1 then r represents the fraction of data to use for the free R-factor. If r > 1 then it represents the absolute number of reflections to use.- STOL : This evaluates to sin(theta/lambda)- STOLSQ: This evaluates to sin(theta/lambda)**2 RESULT : Indicates where to store the result of the expression. RESULT can be: TYPE COLumn c1, (COLumn c1 c2), [COLumn c1 c2] In the first case a result is stored in column c1 The column type will be set to TYPE or to R if no type is specified. In the second case a complex result is stored in columns c1 and c2 as an amplitude and phase resp. The column types are set by the program. In the third case, the complex result is stored as the real and imaginary parts resp. again with the column types set automatically. The result columns are created if necessary OPERATOR (REAL OPERANDS, COMPLEX OPERANDS) + (2,4) : Summation - (2,4) : Subtraction * (2,4) : Multiplication / (2,4) : Division ** (2,3) : Power. The base may be complex, the exponent not (it can be any! real) SIN (1,-) : Sine COS (1,-) : Cosine TAN (1,-) : Tangent DTR (1,-) : Convert from degrees to radians RTD (1,-) : Convert from radians to degrees ABS (1,2) : Absolute value. For complex values this is the complex vector length LN (1,-) : Natural logaritm EXP (1,-) : Exponent MIN (2,4) : Minimum of two values MAX (2,4) : Maximum of two values (assume the database contains 4 columns named; fobs, sigma, fcalc and phase) CALC col sigma = 0 set column sigma to 0 CALC col sigma = col fobs 10 / set sigma to fobs/10. The result column will keep column type Q CALC col F/sigF = col 1 col 2 / make a column labeled F/sigF and store fobs over sigma in it. The result column will get column type R CALC col stol = stol make a column labeled stol and store sin(theta) over lambda in it for each reflection CALC col resol = 0.5 stol / create a column labeled resol and store the resolution in Angstrom {1/(2*stol)} CALC col 5 = m make a column labeled COLUMN_005 and store the multiplicity for each reflection, e.g. 6 for 00L reflections in hexagonal spacegroup. CALC col 7 = m identical including label COLUMN_005 CALC col centric = 1 c - make a column labeled centric that contains 0 for acentrics and 1 for centrics CALC col fcalc = col fcalc ran_g 100 * + ran_g returns a random number from a gaussian distribution. Multiply this by 100 to get a mean of 0 and variance of 100 (st. dev. of 10) and then add it to your fcalc CALC q col newsigma = 2 col sigma * make column with label newsigma twice the value found in column sigma. Set the label of the new column to Q!!! CALC (col Fnew Pnew) = (col 1 4) (col 3 4) - create columns Fnew and Pnew and store in it fobs - fcalc as amplitude and phase. Column types are set to F and P CALC [ col real imag ] = (col 3 4) convert fcalc and phase to real and imagenary components and stored these in columns labeled real and imag, column types are set to R and R CALC col test = rfree(0.05) select 5% of the reflections for XPLOR RFREE CALC col test = rfree(3500) select 3500 reflections for XPLOR RFREESEED !!! WARNING, SEED must be positive !!!([)] !!! WARNING, destination COLumn keyword missing !!! !!! WARNING, no destination column ID given !!!RCOLUMN_ Destination column created with label: !!! WARNING, no complex column ID given !!!FPRI !!! WARNING, closing bracket missing !!!=COLUMNSTOLSQSTOLCMPHKLRAN_GRAN_U Random number generator initialization seedISYMCCP4I !!! Warning: destination column type not "I" In CCP4 RFREE column type should be "I" You can use option SET TYPE to fix this or you can use, eg. CALC I col RFREE = rfree(0.1) Missing opening parenthesis after RFREE Selecting % of the data for RFREE Missing closing parenthesis after RFREEDTRRTD+-*/** !!! WARNING, only the base may be complex !!!ABSLOGLN !!! WARNING, logarithm on non-real data !!!EXP !!! WARNING, exponent on non-real data !!!COS !!! WARNING, cosine on non-real data !!!SIN !!! WARNING, sine on non-real data !!!TAN !!! WARNING, tangens on non-real data !!!MINMAX !!! WARNING, error in argument !!! !!! WARNING, you are writing to a phase column !!! The result of your calculation will be interpreted as a phase angle in the range 0 - 2pi. Are you sure you want to do this? Check your input. If you do not find the error then check the program !!! Warning, could not create new column(s) !!!LABELS !!! Warning, on-line arguments required !!! Reflections in the data base Reflections were active !!! WARNING, absent data !!! Reflections had absent data in one or more columns used in the calculation The result has also been set to absent Reflections processed !!! WARNING, non-integer power of negatives !!! You tried to calculate non-integer powers of negative numbers. Only the magnitude of the result and not its phase have been stored. It is likely that this is an ERROR !!! !!! WARNING, too few operands !!! give CALC HELP to get more information('MATRIX ',9F8.3)(i7,a)(i7,a,i1,a)(/,2(a,i5) )( 2(a,i5) )( 2(a,i5),/)(i4,5x,a1,2x,a12,10x,A)(i4,5x,a1,2x,a12,3f11.2,2f7.2,i7) OPTION: CHECKHKL [ASUNIT] ========================= Command to check the reflection indices. It will report the following: - number of reflections outside asymmetric unit - number of centrosymmetric reflections - number of unallowed reflections - number of reflections found on the crystallo- graphic symmetry axes ASUNIT Asymmetric unit specification by: CCP4 Keyword to use CCP4 definition (default) BIOMOL Keyword to use BIOMOL definition TNT Keyword to use TNT definition MATRIX m11 m12 m13 m21 m22 m23 m31 m32 m33 Give REDUCE HELP to get more information on how to define the asymmetric unit by the MATRIX keywordBIOMOLMATRIX Reflections in data base Reflections of these are active Unique reflections Reflections are centrosymmetric Reflections found on a -fold symmetry axis!!! WARNING, illegal centrosymmetric phases !!! reflections had an illegal phaseThis is only allowed when the amplitude is zeroFor very weak reflections small deviations fromthe "legal phase" can occur due to roundoff errorsIf you used another program to calculate yourstructure factors than try the MAP2SF command inSFTOOLS next time. This minimizes roundoff errorsUse options SELECT PHAERR and LIST REFLECTIONSto see what is going on Reflections outside the asymmetricunit as defined by the packageGive REDUCE HELP to get more informationH-index runs from toK-index runs fromL-index runs fromcolumn type label minimum maximum average resmax resmin absent< A L L A B S E N T > !!! WARNING, Reflections without data !!! Reflections did not contain any data You can give command PURGE NODATA if you want to get rid of these reflections !!! WARNING, unallowed reflections observed !!! Reflections should be systematically absent You can remove these reflections with command PURGE SELECT NOT SYSABS !!! ERROR, 5-fold symmetry detected !!! check your symmetry operations !!! WARNING, > 6-fold multiplicity detected !!! This is only allowed for the origin (0,0,0) !!! WARNING, indices are not unique !!! Reflections have identical indices You might try to use option MERGE to get rid of them. It is however advised to find the cause for their existence. give CHECKHKL HELP to get more information(//,1x,a)(/,1x,a,a)(2x,43('='))(/,1x,a) !!! Too many columns !!! Increase parameter MAXCOL to at least Or read a smaller number of columns !!! WARNING, sort order improper !!! Sort order will be set to 1 2 3 Use option SORT [h k l] later if needed !!! WARNING, sort order is different !!! Sort order on resident file : Sort order on new file : Sort order of resident file is maintained Use option SORT later if needed !!! Warning, cell parameters are different !!! theth cell parameter is in the resident and in the new file Cell of the resident file is maintained Use option SET CELL later if neededHSJKFGDQLMPMWBIRAY !!! WARNING, unknown column type !!! For column : Specify column type. Pick from : H = index h, k or l P = phase angle F = amplitude G = F+ or F- J = intensity K = I+ or I- D = anom. diff. Q = standard deviation L = Sigma for F+/F- M = sigma for I+/I- W = weight factor B = batch number I = any integer R = any real A = phase prob. coeff. (Hendrickson/lattmann) Y = M/ISYM, partial/reject flag and symm. number(a)ALLInitializing CHKHKL for spacegroup Using CCP4 asymmetric unit definitionUsing BIOMOL asymmetric unit definitionTNTUsing TNT asymmetric unit definitionUsing explicitly given packing matrix: !!! ERROR: program bug in chkhkl !!!(/,A,f6.2,/)('$$')(' dmin dmax #exp',10(i5,a1))('$$ $$')(2f6.2,i7,10i6)(2f6.2,i7,10f6.1)(/,' TOTALS',/)(/,' 100% criterium (see HELP info)',/,19x,10f6.2) OPTION: COMPLETE [settings] [mode] [asunit] [column]======== Command to list the data completeness. Only the reflections within the asymmetric unit are used SETTINGS is one of the following: SHELLS n Display data in n shells (n is saved) RESOL r Set maximum resolution [A] (default is the maximum observed resolution) MODE is one of the following: NUMBERS list the number of reflections in each resolution bin. The default is to print the completeness in percentage CUMULATIVE list the cumulative completeness. The default is to list in resolution bins PDB Make PDB file OBSERVED.PDB in which OBS & ABS residues indicate observed and absent reflections in rec. space Observed reflections will have their B-value set to the value in column 1 (Nice if column 1 contains F/SIGF) TABLE Keyword. When given, the contents of the table will be written to the file COMPLETE.TAB (without header & totals) COLUMN By default, COMPLETE will list the completeness of the first 10 columns. The COLUMN keyword can be used to specify up to 10 specific columns. EXAMPLE: COMPLETE COL 1 3 5 (list the completeness of columns 1, 3 & 5) Data completeness cannot be caught in a single number and resolution limits reported in the literature strongly depend on criteria unknown to the reader. A more objective (still not ideal) specification would be to state: the number of observed reflections corresponds to a 100% complete dataset to X angstrom resolution. a good estimate of the value X is given by SFTOOLSSHELLS !!! WARNING, error in setting shells !!! the number of shells will remain !!! WARNING, too many shells !!! SFTOOLS currently allows only shells the number of shells is set to Reset the MAXSHL parameter in sftools.inc if requiredRESOLUTIONRESOL !!! WARNING, error in setting resolution !!!NUMBERSCUMULATIVETABLEPDB !!! WARNING, more then 10 columns specified !!! !!! WARNING, no column specified !!! !!! WARNING, only columns used !!! to get the completeness of the other columns add the COLUMN keyword to the COMPLETE optionOBSERVED.PDBunknown !!! WARNING, could not open PDB file !!! Check disk space, permissions etc. !!! WARNING, h k l sort order required !!! Do you want to resort your data now (Y/N)YH K L OPTION COMPLETE aborted The resolution range in the data base is to Angstrom Resolution limit will be set to the maximum resolution limit is ATOMOOBS OBSERVED.PDB has been made with reflections !!! WARNING, reflections rejected !!! reflections rejected. They should be systematically absent or they fall outside the assymetric unit. Give COMPLETE HELP for information or use option CHECKHKL to find out more details. !!! WARNING, inactive reflections !!! Reflections were not activeCOMPLETE.TAB !!! WARNING, could not open TABLE file TABLE file not created $TABLE: Cumulative completeness: $TABLE: Bin-wise completeness:$GRAPHS: Completeness vs. resolution:N:2,4: give COMPLETE HELP to get more information(1x,i3,1x,a75) !!! WARNING, illegal column number !!! column number is either too large or less than 1. This column will be skippedALL ? Should this column be used (Y/N)NONE !!! Error: column label not found !!! Skipping column: !!! Error, real value column number !!! Column not included(/,A)(i4,2f8.2,3x,a)(i4,2(1x,f7.2),1x,f8.2,1x,f8.4,2(1x,f7.1),1x,i7)(/,' OVERALL STATISTICS ',f9.1,f9.3,2f8.1,i8) OPTION: CORREL [COLUMN c1 c2] [settings] [TABLE] ================================================ Command to calculate the correlation and R-factor between two columns COLUMN Keyword which is followed by - c1 c2 2 column-id''s, names or numbers SETTINGS changes the table layout as follows: SHELLS Keyword followed by - nshell displays data in nshell shells RESOLUTION Keyword followed by - rmin rmax Resolution limits [A] (e.g. 10 2) CORREL.TAB (without header & totals) The column labels of the table are: NSHELL Number of resolution shell DMIN DMAX Minimum/maximum resolution RFACT Rfactor in percent ( 200*Sum|col1-col2|/sum(col1+col2) ) CORREL Correlation coefficient Average value of col1 and col2 in the resolution bin NREF Number of reflections used for the statistics The number of shells is set to the resolution limits remain Give column numbers or labels of the two columns that have to be compared or type ABORT to return to the main menu Resolution limits will be set to the limits observed in the database resolution limits used : - Comparing columns : Grabbing statistics ...CORREL.TAB $TABLE: Correlation vs. resolution:$GRAPHS: Correlation vs. resolution:A:3,5:: R-factor vs. resolution:N:3,4:NSHELL DMIN DMAX RFACT CORREL NREF $$ no reflections for this shell give CORREL HELP to get more information !!! ERROR, column out of range !!! Bug in call to subroutine delcol OPTION: DELETE [COLUMN col_ids] [MAP] Command to remove information from the data base COLUMN : Keyword that is followed by column-id col_ids : Label(s) or number(s) to identify the column(s) that will be deleted MAP : Keyword to indicate that the map has to be deleted DELETE COLUMN 5 6 DELETE MAP Deleting column : Deleting any map (if present) Please specify the columns to deteled E.g. COL 1 2 5 6 To cancel this option type ABORT give DELETE HELP to get more informationscratchdirectunformatted !!! DIRACC: Failure to determine record length. This error probably occurred because you have no permission to create a temporary file. A record length in bytes is assumed. If this is incorrect then your output file will be four times too large. OPTION: EXPAND [spagrp] [silent] [asunit] ========================================= Expand the reflections to lower symmetry Phase information will be treated, the spacegroup information will be updated and the expanded Reflections will be sorted spagrp Spacegroup number to which to expand. This must be a proper subgroup of the original spacegroup (default is 1) SILENT Keyword to suppres output asunit Asymmetric unit specification which is: CCP4 Keyword for CCP4 definition (default) BIOMOL Keyword for BIOMOL definition TNT Keyword for TNT definition MATRIX Keyword followed by 9 integers specifying the assymetric unit. Give REDUCE HELP for more details on the MATRIX definitions WARNING: if you expand to a spacegroep that has its origin at a different position then the phases will not be correct (e.g. P212121 to P21) EXPAND (expand to P1) EXPAND 3 (expand to P2) Phase column is updated Hendrickson/Lattmann column Reflections before expanding !!! WARNING, too many reflections !!! Increase parameter maxref to at least: Reflections after expanding Resetting symmetry in header !!! WARNING, less then 4 H/L coeffs !!! Hendrickson/Lattmann coefficients found Four H/L columns expected. Check your column labels. They should be set to A. give EXPAND HELP to get more information(2a)(2a,/)(a,f6.2,a,f6.2,a)(a,3i4,//)(a,f12.4) OPTION: FFT col id1 id2 [STEP x] [GRID nx ny nz] Calculate a map based on the Fourier coefficients in columns id1 (amplitude) and id2 (phase) All active reflections are used. To restrict the data to a certain resolution use option SELECT STEP Force the program to use a grid size that is as close to x Angstrom as allowed GRID Force the program to use nx, ny and nz grid points along the a, b and c axes respectively. The numbers must be multiples of 2, 3 and 5 and nx must be positive. If an illegal number is given the next valid number will be used If neither STEP nor GRID are specified the grid size defaults to 1/3 of the max. resolution Note: If your amplitudes are on absolute scale your map will be on absolute scale as well EXAMPLES ======== FFT col fobs pmir FFT col 1 2 FFT col 1 2 GRID 96 60 81 FFT col 1 2 STEP 0.8FG !!! WARNING, unexpected column type !!! The first column must be an amplitude The second column must have type "P" (phase)GRIDSTEP !!! WARNING, already a map in memory !!! You have to delete the existing map first with the DELETE MAP command Specify the column numbers for amplitude and phase COL Map amplitude: Map phase : Resolution range of the data is: Angstrom !!! WARNING, map is too large !!! You will have to delete all columns except the map coefficients or You have to increase parameter MAXDAT to at least The map dimensions are: Setting up the structure factors ... Setting up the FFT tables ... !!! ERROR, in setup call to r3fft !!! Error code is Now calling the main FFT routine ... !!! ERROR, in transform call to r3fft !!! 0 : SUCCESSFUL 1 : WRONG ID PARAMETER 2 : PRIME FACTORS DIFFERENT FROM 2,3,5 ARE PRESENT IN DATA DIMENSIONS 3 : TABLES NOT CORRECTLY INITIALIZED 4 : FIRST DIMENSION IS AN ODD NUMBER Reshuffeling the map ...SFTOOLS map F= P= Map statistics: Minimum density Maximum density Average density RMS from mean (sigma) !!! WARNING, map average not zero !!! You may have included the F(0,0,0) term To contour at a 1 sigma level use rhoave+rhorms= give FFT HELP to get more information !!! ERROR, too long axis !!! Change parameter maxa, maxb or maxc in sftools.inc(A,2I4,A,2I4,A)(A,2I4,A)(A,I4,A)(A,I4,A,I4,A) OPTION: FOURPT maptype columns ============================== Command to generate Fourier coefficients for several standard transforms. maptype must be one of the following numbers: 0 = ( F1 - F2),P1 : Fo-Fc-map 1 = (2F1 - F2),P1 : 2Fo-Fc-map 2 = (3F1 - 2F2),P1 : 3Fo-2Fc-map 3 = |F1|,P1 + |F2|,P2 4 = |F1|,P1 - |F2|,P2 5 = |F1|,P1 : Straight Fourier 6 = |F1|**2 : Patterson 7 = (F1-F2)**2 : Patterson 8 = |F1|*|F2|,(P1-P2) : Phased trans. function 9 = |F1|*|F2|,(-P1-P2) : Phased trans. function columns is the COL keyword followed by column specifications. The columns have to be specified in the order in which they occur in the formulae F1 and F2 represent amplitude columns. P1 and P2 represent phase columns. The map coefficients are stored in 2 new columns with labels FMAP and PMAP (amplitude and phase respectively). The Patterson map options generate only one column with label FPAT. If a dummy phase column with zeroes is required you could make it with the command: CALC COL PPAT = 0 If you wish to weight your coefficients with a figure of merit you can do so with the command CALC COL FMAP = COL FMAP COL FOM * EXAMPLE: FOURPT 1 COL fobs fcalc pcalc !!! WARNING: unallowed map type !!! !!! WARNING, wrong column specification !!! Now give the number corresponding to the desired map type (ABORT quits this option, HELP gives info) Now give the column specifications for all columns needed for your mapFMAPPMAP !!! WARNING, column name(s) exist !!! Option FOURPT generates columns with names FMAP and PMAP. These name(s) are already in use for other columns and their content will be overwritten!!! Do you want to continue? Using columns Generating coefficients for map type (F1 - F2),P1FFP(COL FMAP PMAP) = (COL ) (COL Generating coefficients for map type (2F1 - F2),P1 ) (2 0) * (COL Generating coefficients for map type (3F1 - 2F2),P1 ) (3 0) * (COL ) (2 0) * - Generating coefficients for map type |F1|,P1 + |F2|,P2FPFP ) + Generating coefficients for map type |F1|,P1 - |F2|,P2 ) - Generating coefficients for map type |F1|,P1 Columns FMAP and PMAP will be straight copies of the original columns ) Generating coefficients for map type |F1|**2FJ COL FPAT = COL 2 ** Generating coefficients for map type (|F1| - |F2|)**2FF COL - 2 ** Generating coefficients for map type |F1| * |F2| EXP(P1-P2)F COL FMAP = COL * calling: CALC FFPPP COL PMAP = COL - Generating coefficients for map type |F1| * |F2| EXP(-P1-P2) + -1 * not yet implemented !!! ERROR: program bug in routine FOURPT !!! Column has type whereas a -type column is required If necessary you can change column types with the SET TYPES command !!! WARNING, missing columns !!! This option requires columns !!! WARNING, too many columns !!! Only columns should be specified give FOURPT HELP to get more information(i5)(4(a16,3x))(a10)(3(A9,f8.2),/,3(A9,f8.2))(a,i1,a,i1,a)(a,i1,a,f8.2)ABCFIPRabcfipr0123456789-(i5,1x,a10,5i4) WARNING: illegal spacegroup identifier not recognized Use one of the following names or numbers If you use a non standard setting then you are advised to transform your indices (and coordinates) to the standard setting. Use option REINDEX in SFTOOLS and whatever is available for your PDB Alternatively you can add your non-standard setting to subroutine GETSYM. The source code header explains how to do this. Now give your space group name/number or hit to keep the old information !!! Warning, monoclinic C unique selected !!! !!! WARNING, space group is ambiguous !!! monoclinic with B-unique has been selected use the negative space group number if you wish to work with C-unique (e.g. -3, -4 or -5) !!! Warning, Rhombohedral setting selected !!! Program bug in getsym, monoclinic with A unique !!! Illegal, monoclinic A unique is not valid !!! !!! Warning, monoclinic B unique selected !!! monoclinic with C-unique has been selected use the positive space group number if you wish to work with B-unique (e.g. 3, 4 or 5) !!! Program bug in getsym, illegal class !!! !!! ERROR: illegal cell parameters !!! A = ; B = ; C = Alpha= ; Beta= ; Gamma= Cell parameter and must be identical must be equal toSPNUM KLASS NSYM NPRIM SYMOPS SPGNAM PGNAM CENTRSPNUMKLASSNSYMNPRIMSYMOPSSPGNAMPGNAMCENTR !!! Error, program bug in getsym !!! illegal request !!! WARNING, column number outside range !!! Allowed are : 1 <= col. nr. <= or use the column label !!! WARNING, column label does not exist !!! Check spelling or use the column number !!! WARNING, label specified as a real !!! You must give an integer column number or the column label !!! WARNING, no label specified !!! !!! WARNING, label is not unique !!! Create unique labels with option SET LAB Check your spelling and/or use option: LIST LABELS to get a list of valid names !!! WARNING, integer value expected !!! Could not interpret the following string: !!! WARNING, no value given, integer expected !!! Please give the input now or give return to abortTOOWEAKTOOSTRONG !!! WARNING, real value expected !!! !!! WARNING, no value given when real expected !!! Please give the input now or give to abort OPTION: HLCONV COL phase fom ============================ Given a phase and figure of merit, this command will generated the A and B Hendrickson-Lattman coefficients. PLEASE NOTE that this is only advisable if your source of phase information is unimodal. If you have heavy atom phases then you SHOULD use the original bimodal phase distributions derived from them. This option may be useful to generate HL coefficients for phased refinement with XPLOR or REFMAC, based on FOM and phases from a map after density modification Example: HLCONV col 2 3 !!! WARNING: unknown argument !!! !!! WARNING, no columns specified !!! !!! WARNING, phase column is not P-type !!! !!! WARNING, FOM column is not W-type !!! check your input or use option SET TYPESILENT A col PA = -1.0E+10SILENT A col PB = -1.0E+10PAPB give HLCONV HELP to get more information(1x,i3,1x) OPTION: I2F COL I SIGI ====================== Command to convert intensities plus their sigmas to amplitudes and corresponding sigmas The argument consists of the keyword COL followed by the column labels (or numbers) of the columns containing I and SigI respectively Example: I2F COL 1 2 Example: I2F COL Iobs Sigma-I The results are stored in columns with labels Fobs and Sigma-Fobs. NOTE: if columns with these labels exist then they will be overwritten !!! The I2F conversion is calculated as: Fobs = SQRT(Iobs) Sigma-Fobs = SQRT( SQRT( Iobs**2 + 0.5*Sigma-I**2) - I) NOTE: it may be better to use the CCP4 program TRUNCATE for this step since it treats negative and very weak data more elegantly (I2F flags negative data as absent!!!)JK !!! WARNING: column 1 is not an intensity !!!QM !!! WARNING: column 2 is not a sigma !!! Use option SET TYPE to fix itFOBSSigma-Fobs !!! WARNING, data may be overwritten !!! Existing columns with labels Fobs or Sigma-Fobs will be overwritten by option I2F. Please abort this option and rename these columns (SET LABEL) if you want to prevent this from happening. Do you want to abort (Y/N) WARNING: All negative intensities will be flagged as missing data. This is probably OK for map calculations but not necessarily for refinement I am working on improving thisSILENT COLIF COL<= 0SILENT F COL Fobs = COL0.5 ** Calculating Fobs as : Fobs = SQRT(Iobs)SILENT COL Sigma-Fobs = COL2 ** COL2 ** 0.5 * + 0.5 ** COL- 0.5 ** Calculating Sigma-Fobs as: Sigma-F = SQRT(SQRT(Iobs**2 + 0.5*Sigma-I**2) - I) give OPTION1 HELP to get more information !!! ERROR, unknown asymmetric unit in indlim !!! !!! WARNING, closing quote is missing !!!>=,()<>=[] ,()<>=[]+-0123456789+-.Ee0123456789(2a1,i1,a3)(2a1,i2,a3).0)(2a1,i1,a1)(2a1,i2,a1)A(3x,i3,5x,a1,4x,a50)(3x,i3,5x,a1,4x,a50,/,'project name: ',a64,/, 'dataset name: ',a64,/)(a,f8.3,5x,a,f7.2)(A,F12.0,A)(a,5i3)(a,i4)(a,i3)(3(3x,A1),1x,A10,I5,5I10)(3I4,F6.2)(a79)(A80) OPTION: LIST [items] ==================== Command to list header information -Items is a list of header items to be shown (it suffices to give the first 3 characters) The default is to list all header items TITLE title cards LABELS column labels, numbers and types TYPE column labels, numbers and types ID dataset and project IDs per column CELL unit cell parameters SORT sort order SPACEGROUP space group related data REFLECTIONS reflection data. This argument. can be followed by COL and one to six column specifiers Example: LIST REF col 1 2 11 12 LIST SPA CELL LISTHEALABTYP column labels are : =================== Column Type : LabelIDNo datasets and projects defined dataset/project names are : ===========================CEL cell dimensions are: a =alpha = b =beta = c =gamma = The cell volume is: A**3TIT Title cards: ============ No title cards presentSOR The sort order is : SPA Space group number : Space group name : Point group name : Centering type : Crystal class : REFRESOL COL:(A10) ABSENT (f10.2) Give for the next page, q to quit or the number of reflections to move for/backwardsQTIT LAB CEL SPA SOR(//,'OPTIONS ARE:')(/,6(6A10,/))MAPLIMIT(I5,'. : ',A) 123456789XYZ, ' = 1/61/41/31/22/33/45/6***ILLEGAL SYMMETRY OPERATOR IN LIST.(i5,2f8.2,3x,a)(i5,2f8.2,f9.3)(i5,2f8.2,2f9.3,f8.4)(/,A5,2f8.2,3x,a)(/,A5,3f8.2)(/,A5,2f8.2,2f9.3,f8.4) OPTION: MAP RMS F1 [SHELLS n] OPTION MAP CORREL F1 P1 F2 P2 [SHELLS n] Option to calculate the r.m.s. of a map based on the amplitude of its coefficients or to calculate the correlation coefficient between two maps given the coefficients for both maps The statistics will be listed as function of resolution. RMS Keyword to calculate the map r.m.s. based on the amplitude in column F1 CORREL Keyword to calculate the correlation coefficient. F1 P1 and F2 P2 are the column specifiers for the coefficients of map 1 and map 2 respectively SHELLS n Keyword followed by the number of shells to use in the analysis. The given value will become the new default. The original default is 20 You can give only one keyword at a time, but if you give the CORREL keyword the program will automatically give you the r.m.s. values of the two maps being correlated EXAMPLE: MAP RMS 1 (rms of a map based on amplitudes in column 1 MAP CORREL fobs pmir faveraged paveraged (correlation between mir map and averaged map) MAP CORREL 1 2 5 6 SHELLS 10 (As before but list only 10 resolution shells)RMS The number of shells is now: unknown argument You must give either a RMS or CORREL keyword You can give only one of the RMS or CORREL keywords Column has a non-amplitude type has a non-phase typeNSHELL DMIN DMAX RMSNSHELL DMIN DMAX RMS1 RMS2 CORRELTOTAL give MAP HELP to get more information(a,i4,a) OPTION: MAP2SF [RESOL r] [F000] [COL id1 id2] ============================================= Calculate Fourier coefficients from a map. The map to be transformed already has to reside in memory. You will always get coefficients for all reflections that are already in the data base (even if they are unselected). RESOL r This keyword indicates that ALL legal reflections (except F000) to a resolution of "r" Angstrom will be stored. The default is to store only the reflections for which there is already an entry in the data base. If there are no reflections in the data base and RESOL is not specified, then all legal reflections to a resolution of 3 times the largest grid spacing are calculated F000 If given this indicates that F000 should also be kept (WARNING, many programs, potentially incl. SFTOOLS, do not like the infinite resolution of F000). COL id1 id2 If id1 and id2 are text labels, then id1 and id2 are given to the new amplitude and phase columns If id1 and id2 are numbers of existing columns then the new amplitude and phase columns will overwrite the id1 and id2 columns. If the COL keyword is not given then SFTOOLS will create 2 columns with COLUMN_NNN labels where NNN is the Note: If your map is on absolute scale then the Fourier coefficients will be as well MAP2SF MAP2SF col Fnew Pnew MAP2SF RESOL 2.0 col 3 4 MAP2SF RESOL 3 F000 col 3 4SILENT F COL = -1E+10= -1E+10SILENT P COL F000 !!! WARNING, no map in memory !!! !!! WARNING, insufficient memory available !!! Parameter MAXDAT should be at least: !!! WARNING, map is not a full unit cell !!! !!! WARNING, map has invalid grid size !!! Preprocessing the map... Increase parameter MAXREF in sftools.inc !!! WARNING, ran out of memory !!! Only part of all reflections have been created Resque in progress ... Writing a tempory file: map2sf_tmp.hklmap2sf_tmp.hkl !!! unable to open temporary file !!! Sorry this is hopeless Increase parameter MAXDAT in sftools.incdelete !!! WARNING, not your lucky day !!! First you ran out of memory and now you seem to be without diskspace. This is hopeless... give MAP2SF HELP to get more information(a,6f8.3) OPTION: MAPIN filename [format] =============================== Command to read in an electron density file FILENAME is the name of the file. The program will try to deduce the file format from the extension. It will recognize .mff, .map, .dn6 FORMAT can be one of the following: MFF, MAP, DN6 This overrules the file name extension format File formats are: MFF BIOMOL format MAP CCP4 real*4 format DN6 FRODO / O map format NOTE: DN6 maps for hardware other then SGI may not be compatible with SFTOOLS. Please let me know about problems MAPIN file.mff MAPIN file.map MAPIN file.dn6 MAPIN file.rho MFF Notes: The input map can be in any order. However it is stored internally in A-B-C order. There can only be one map in memory. An existing map has to be deleted before reading a new one (DELETE MAP)MFFDN6.MFF.MAP.DN6 !!! Warning, unknown option !!! give the input file name (type ABORT to return to the main menu) give the format of the input file. you can choose from: MFF MAP Reading file: With format : old !!! WARNING, map will be converted to real*4 !!! !!! WARNING, conflicting space groups !!! Space group in mtz file : Space group in map file : MTZ space group is maintained !!! unable to open file !!! !!! WARNING, inconsistent cell dimensions !!! MTZ cell dimension : Map cell dimension : MTZ parameters are maintainedDN6 map read from : iscal1: cell : ori : ngrd : ndiv : grdsiz: iscal2: rhoscl: rhoadd: SPACEGROUP !!! WARNING, error during reading of map file !!! give MAPIN HELP to get more information(a,f6.2,a,/)(10X,3F10.7,5X,F10.7)(30x,3f8.3) OPTION: MAPLIMIT TYPE value(s) Command to restrict a map to certain limits The limits can be specified in various ways as indicated by the TYPE keyword which can be one of the following: PDB filename PLUS r This returns a block of density that surrounds the atoms in the PDB file leaving an extra "r" Angstrom on all sides. If "PLUS r" is not specified a default of 5 Angstrom is used GRID a_l a_u b_l b_u c_l c_u This returns a block of density with lower and upper limits along a, b and c as given in grid coordinates FRACT a_l a_u b_l b_u c_l c_u upper limits along a, b and c as given in fractional coordinates ORTHO a_l a_u b_l b_u c_l c_u orthogonal (Angstrom) coordinates MAPLIMIT pdb protein.pdb plus 4 MAPLIMIT fract 0 0.5 0 0.5 0 0.5 MAPLIMIT grid -5 34 0 60 12 49 Every gridpoint in the new map must be present in the current map. It is allowed to go outside the unix cell, but none of the new axes can be larger than a full unit cell axis. E.g. if the a-axis runs from 0 to 99, you can ask for the subset -5 to 20, but not -5 to 99GRIFRAORT Please give the name of the PDB file !!! WARNING, can not open PDB file !!! Reading coordinates from file: PLUS The density block is extended by Angstrom on all sidesSCALEHETATM !!! WARNING, no limits given for new map !!! Current map origin: New map origin : Current map extend: New map extend : !!! WARNING, not enough memory !!! Increase program dimensions or delete some data columns !!! WARNING, upper limit less than lower limit !!! !!! WARNING, new extend larger than old extend !!! !!! WARNING, PDB has no SCALE cards !!! !!! WARNING, error while reading PDB-file !!!B !!! WARNING, input larger than unit cell Your -axis is > a full unit cell. The code cannot handle this (yet) give MAPLIM HELP to get more information(a,3a2,/) OPTION: MAPOUT filename [format] [ORDER a b c] ============================================== Command to write a electron density file -filename is the name of the file. The program will try to deduce the file format from the extension. It will recognize .mff, .map, .dn6 FORMAT can be one of the following: MFF, MAP, DN6 This overrules the file name extension format ORDER By default the map is written with sections along C, rows along B and grid steps along A (ORDER A B C). By giving different permutations of A B C you can change the map layout. NOTE: I have only created DN6 maps for display on SGI. If you use it on different hardware then please let me know if it works or not. MAPOUT file.mff MAPOUT file.map MAPOUT file.dn6 MAPOUT file.rho MFF MAPOUT file.map ORDER A C B (sections along B, rows along C)ORDERABC abc give the output file name give the format of the output file. !!! WARNING, illegal order for DN6 file !!! Only A B C order makes sense Writing file: Sort order :new check if it already exists, diskspace etc... !!! WARNING, potential map problem !!! All gridpoints have a density value of rhoave rhorms rhomin rhomax !!! WARNING, lost accuracy due to low density !!! Upper limit for dn6 values is: instead of 255 Try to use larger density values in the future (Perhaps you can use option CALC to scale up your structure factor amplitudes) Density scale factor is out of range. Scale down the densities in the map, e.g. divide the map amplitudes by an appropriate value before FFT!!! WARNING, lost accuracy !!! All gridpoints are positive Lower limit for dn6 values is: Try to make maps with a minimum density <= 0 However, this may not be a serious concern rhoscal rhoadd iscal1 iscal2 writing header writing data section !!! WARNING, illegal order specification !!! give MAPOUT HELP to get more information(a,3i5) Origin : Map extend : !!! ERROR, map value > 255 in DN6 file !!! contact me at: bart@mycroft.mmid.ualberta.ca !!! ERROR, map value < 0 in DN6 file !!!(a,a)(a,3i10)(a,3f10.3)(//)(i6,4f13.5)(/,a6,4f13.5) OPTION: MAPSTAT [SECTION a b c] Command to list header and statistics of the current map. Statistics are given per section and for the whole map. You can specify which axis to use as sectioning axis by the SECTION keyword followed by the required sectioning axis. If no SECTION keyword is given then sections will be along the C-axis MAPSTAT MAPSTAT SECTION a MAPSTAT SECTION bSECTIONabc ABC !!! WARNING. invalid section specifier !!! Map header information Title : Map origin (grid units): Map extend (grid units): Map divide (grid units): Grid size (Angstrom) : Density statistics based on sections along SECT AVERAGE RMS MINIMUM MAXIMUM TOTAL give MAPSTAT HELP to get more information OPTION: MERGE MODE ================== Command to merge reflections with identical indices. There are two modes: SAFE Reflections are only merged if none of the columns has valid data entries in more than one reflection [default] AVERAGE Merging is done by taking the average of the reflections MERGE merges multiple reflections with identical HKL, it does not merge different columns!!! The AVERAGE option exists, but you should never need to use it. If you need it you probably have some kind of problem with your data MERGE SAFE MERGE AVERAGE (if you know what you are doing)SAFEAVERAGE !!! WARNING, inactive reflections found !!! Do you want SELECT ALL now? (Y/N) Returning to MAIN MENU !!! WARNING, the reflections are not sorted !!! Do you want to sort now? (Y/N) reflections have been merged reflections now in data base !!! WARNING, conflicting data not merged !!! Identical reflections had both valid data These reflections have not been merged You might give the command MERGE AVERAGE to force merging of these reflections !!! WARNING, unknown option !!! give MERGE HELP to get more information OPTION: OPTION1 .... Option1 is a dummy option that provides a means for users to add their own option. To do so, insert your code in this subroutine and modify this help text. If you wish to give the option a more sensible name then you have to modify the calling sequence in the main routine, the name in routine lstopt and of course the name in the subroutine header and in the last write statement If you plan to do some major programming, then it might be wise to contact me first, since your option might already exist in my experimental version. In addition I could supply you with a makefile and some other goodies If your option is of general interest, then you are urged to return the source code to me so that it can be implemented in the official release Bart Hazes, e-mail bart@mycroft.mmid.ualberta.ca(6x,3f8.2,i8)(i6,3f8.2,i8) OPTION: PHASHFT [COL c1 c2] [SETTINGS] [TABLE] [COSINE] ======================================================= Command to calculate the average phase difference between two columns of data COLUMN Keyword followed by - nshell Displays data in nshell shells - rmin rmax Resolution limits [A] (default is to use the observed resolution limits) TABLE Keyword. When given, the contents of the table will be written to the file PHASHFT.TAB (without header & totals) COSINE Keyword to instruct the subroutine to list the cosine of the phase difference (Default is degrees)COSINE(i6,3f8.4,i8) !!! WARNING, column(s) do not contain phases !!! If necessary use option SET TYPES to modify the column types The cosine of the phase difference will be listed The average absolute phase difference is listedPHASHFT.TAB $TABLE: Phase shift vs. resolution:$GRAPHS: Phase shift vs. resolution:N:3,4: SHELL DMIN DMAX PDIF NREF $$ TOTAL DMIN DMAX PDIF NREF give PHASHFT HELP to get more information(i4,3f16.5,f16.5,i8) OPTION: PLOT COL c1 VERSUS [RESOL] [COL c2] TABLE ================================================= Command to create a plot file with the binwise averages of column c1 on the y-axis. The x-axis can be either resolution bins or bins of values found in column c2 COL c1 Column keyword followed by column name or number VERSUS Keyword to be typed literally RESOL Keyword to be typed literally if you wish to plot as function of resolution COL c2 Column keyword followed by column name or number. The data in column c1 will be given as function of the data in column c2 SHELLS n Keyword followed by the number of bins PLOT.TAB (without header & totals) EXAMPLE: plot col fobs versus col sigma The output file (PLOT.DATA) has 5 columns - The lower limit of the bin - The upper limit of the bin - The midpoint of the bin - The average of col c1 for the bin - The number of reflections in the binVERSUS Specify the column with the y-axis data. Include the column keyword, e.g. type: col 1 or col fobs (type abort to return to the main menu) Specify the column with the x-axis data. Include Type RESOL to plot as function of resolution !!! WARNING, bad range !!! Maybe there are no (active) reflections X-axis limits used : PLOT.TAB $TABLE: Generic plot file:$GRAPHS: X-min vs. data:A:2,5:: X-max vs. data:A:3,5:: X-mean vs. data:A:4,5:NSHELL X-MIN X-MAX X-MEAN Y-MEAN NREF $$ give PLOT HELP to get more information !!! WARNING, file already exists !!! There is already a file named: Do you wish to overwrite it (Y/N)? !!! Warning: strange error !!! Cannot open existing file: Cannot delete existing file: Check file permissions... OPTION: PURGE [select] [NODATA] [YES] ===================================== Command to delete records. Records to be deleted must first be deselected by command SELECT. command SELECT may be given from the main menu or optionally from within PURGE. For help on SELECT, type SELECT HELP from the main menu YES Keyword to indicate that no confirmation should be requested. By default, PURGE will ask a confirmation before starting Keyword yes must appear before select NODATA Keyword to indicate that all reflections which have absent flags in all columns should be deletedNODATAYES !!! WARNING, data may be irretrievably lost !!! Do you want to continue (Y/N) records rejectedNow records in database Unrecogrnized argument: give PURGE HELP to get more information !!! WARNING, in subroutine PUSH !!! Overflow of option card. Options may get truncated Please watch out for unexpected behaviour ERROR [s/r RAN1]: J = TOO MANY COLUMNS IN ROUTINE SWAPLAB ('MATRIX ',9I3) OPTION: REDUCE [SILENT] [asunit] Command to reduce reflections to the asymmetric unit. Phases & Hendrickson/Lattmann coefficients (if present) will be updated SILENT Keyword to supress output asunit Asymmetric unit definition which can be: CCP4 Use CCP4 definitions (default) BIOMOL Use BIOMOL definitions TNT Use TNT definitions MATRIX Keyword followed by 9 integers i1-i9 which define a packing matrix definition The asymmetric unit is defined as the set of reflections which maximize: (i1*h+i2*k+i3*l)*1024**2+(i4*h+i5*k+i6*l)*1024+ i7*h+i8*k+i9*l Example: P4 hkl:h>=0,l>=0 0kl:k>=0 h>0:k>0 MATRIX 0 0 1 1 1 0 0 1 0 0 0 1 selects the hemisphere L>=0 1 1 0 selects the quadrant H+K>=0 0 1 0 selects the 0kl instead of h0l Reflections have been given new indices Resorting the reflections !!! WARNING: illegal indices observed !!! Use option PURGE SELECT NOT SYSABS to get rid of them, or better, start worrying about your data! give REDUCE HELP to get more information(//,3(' ( ',3f5.1,' )',/))(3i3) OPTION: REINDEX [MATRIX] ======================== Command to transform the indices. MATRIX Keyword followed by 9 numbers specifying the transformation matrix (row-wise). The program does not check the validity of the matrix and phases will not be changed The user also has to update the header manually if required After the transformation, the data are resorted REINDEX MATRIX 1 0 0 0 0 1 0 1 0 Transforms H K L into H L K Indices will be multiplied by matrix: !!! WARNING, MATRIX keyword not given !!! Continuing anyway... Please specify the transformation matrix to apply to the indices. You have to specify the 9 matrix elements on one line separated by spaces, starting with the first row-elements Type ABORT to return to the main menu Confirm the correctness of the matrix !!! WARNING, error in matrix !!! give REINDEX HELP to get more information !!! WARNING: maximum dstarsq = 0.0 !!!(a1,i1)(a5,i1)SIGMAThe second column of a PHS file can contain eithera figure of merit or an amplitude. Does your filecontain a figure of merit? (Y/N)FOM !!! WARNING, non-standard .fin or .phs file!!! 3, 4, 7 or 8 columns expected. Only Columns found Now specify some header informationTITLE CELL SPACEGROUP(a255)(a2,i1,a3)(a2,i2,a3)(a,i1,a1)(a,i2,a1)(a1,i1,a2)(a1,i2,a2) How many lines are there per reflection? Give a number or hit return for a default of one(F(I !!! ERROR, non-integer in first 3 columns !!! these columns must be integer indicesX),,/) columns will be read with format What phase representation does your file contain Choose from: RADIANS, DEGREES, NUMBER RADIANS: The phases are given in radians DEGREES: The phases are given in degrees NUMBER : The number that corresponds to 360 degrees (or hit if no phases are present)RADIANSDEGREES !!! WARNING, unknown phase representation !!! !!! Illegal phase representation !!! !!! fatal error reading file !!! File has no reflection data(10x,i5)(6x,74a1) read info2 read ints read text read realsTYPES !!! Error. unknown version code !!! Give the version code: - 0 = Old MDF - 1 = New MDF any other number aborts the command chkhdr called returning !!! Error, while reading MDF !!!CHECK !!! ERROR, this is a multi-record MTZ !!! SFTOOLS cannot yet handle more than one multi-record MTZ at a time !!! WARNING, this is a multi-record MTZ !!! SFTOOLS is not yet fully educated about them Please report strange/unpractical features Expecting batch headers !!! error, first 3 columns may not be indices !!! The column labels are: are these the indices h, k and l ? (Y/N) The program cannot accept your file, sorry(a,/)Reading a long PHASES file. Please note that thephase-restriction column is not read but will berecreated when another PHASES file is written.Reading a short-format PHASES file.F1F2PhasePCPD(6i5)(6f10.4,5i4)(3(/,3f5.0,5x,f10.6)) !!! Error reading snd !!!REMHKL !!! WARNING, HKL keyword missing !!! The first non-REM line in the file should start with an HKL keyword. This is not a TNT file Checking the first hkl card !!! ERROR, non-integer index !!! !!! ERROR, characters in data column !!!(4x,3i4,2f8.1)(4x,3i4,2f8.1,f3.0)(4x,3i4,3f8.1,f8.4)PHASE(4x,3i4,2f8.1,f3.0,f8.1,f8.4) !!! WARNING, odd number of columns !!! TNT files should have 2,3,4 or 5 data columns Your file hasREAD header information incomplete !!! please give additional information nowCELL SPACEGROUP TITLE !!! error reading tnt file !!! Check your file. If the columns are not in the right order, then use UNIX command awk to reorder your file e.g. give: awk {print($1,$4,$5,$6,$2,$3)} oldfil > newfil to swap the order of the first 6 columns(1x,a,f15.5) OPTION: SELECT [mode] target criterium Command to select a subset of reflections MODE may be one of the following words PLUS : Add selected records to the set MINUS : Remove selected records from the set ONLY : Only selected records will be kept NOT : Invert the selection criterium (NOT can combine with other modes) CRITERIUM is one the following: = val : select records with target = val > val : select records with target > val < val : select records with target < val >= val : select records with target >= val <= val : select records with target <= val <> val : select records with target <> val NOTE: "val" should be either a number or a column reference, e.g col 1 ZONE z : Only when target is INDEX !!! Selects indices in zone z, where z is eg 2n or 3n or 2n + 1 etc PRESENT : > -1.0E+10 < 1.0E+10 ABSENT : NOT PRESENT ALL : select all records, no target needed NONE : deselect all records, no target needed INVERT : select unselected records & vice versa SYSABS : select records with an illegal hkl CENTRO : select centrosymmetric reflections ASUERR : select reflections outside as. unit PHAERR : select centrosymmetric reflections with an illegal phase MULTI n : select records with multiplicity of n Press return for next page TARGET is one of the following: COLUMN c1 Keyword followed by column-id Criterium refers to column c1 RESOL Criterium refers to the resolution INDEX idx Keyword followed by index-code index-code is [[+|-]H][[+|-]K][[+|-]L] In the next examples CURRENT SELECTION is the selection from some previous select command MODES: ONLY, PLUS, MINUS, NOT ============================= SELECT col 2 > 0 current selection AND this selection. So the AND operator is the default. E.g. you get a subset of the current selection SELECT only col 2 > 0 select refs that match this criterium independend of the current selection SELECT plus col 2 > 0 current selection OR this selection SELECT minus col 2 > 0 current selection AND NOT this selection SELECT not col 2 > 0 SELECT plus not col 2 > 0 current selection or not this selection TARGETS: COLUMN, RESOL, INDEX SELECT column 2 > 0 < 100 select if value in column 2 is > 2 and < 100 SELECT column 1 > column 2 select if value in column 2 is > in column 1 SELECT resol < 8 select if resolution is better then 8 A SELECT INDEX h = 0 select the 0kl plane SELECT INDEX h - k = 0 select the hhl plane SELECT INDEX h + k + l zone 2n + 1 select reflections with h+k+l is odd SELECT index h = 0 SELECT index k = 0 SELECT index l zone 2n +1 select 00l reflections with l is odd CRITERIUM ========= SELECT col 1 = present SELECT col 1 = absent select reflection if data in column 1 is present or absent resp. SELECT all or SELECT none obvious SELECT invert invert the selection currently in memory SELECT sysabs select reflections with indices that should be systematically absent (e.g. 030 in P2sub1) SELECT centro select centrosymmetric reflections SELECT asuerr select reflections outside the asymmetric unit SELECT phaerr select centrosymmetric reflections with illegal phase SELECT multi n select reflections on a n-fold symmetry axis (n must be an integer)ONLYNOTINVERTASUERRPHAERRSYSABSFRIEDELCENTROMULTIPRESENT<>><<=INDEXZONE<> = <= >= < > Selection based on column : Mininum value is : ABSENT Minimum value is : Maximum value is : TOOSTRONG Maximum value is : ABSENT Maximum value is : Selection based on columns : Selection based on : resolution Minimum resolution is : Maximum resolution is : Selection based on indices Selection based on systematic absence Selection based on asymmetric unit Selection based on illegal phases Selection based on centrosymmetry Selection based on multiplicity Selection based on friedel symmetry reflections in data base reflections active upon entrance reflections active upon exit give SELECT HELP to get more information(/,a,i3,a,/)('Batch',i5) OPTION: SET items ================= Command to set header information -items is a list of header items to be changed ALL = all header items, TITLE = title cards, LABELS = column labels, TYPES = column types, CELL = unit cell parameters, SORT = sort order, SPACEGROUP = space group related data The program will list the old header information. The information given by the user will be used to replace the old data. If the user just gives a return, the old data will be kept. For the LABELS and TYPES keywords it is possible to modify a single column by giving the column ID for that column Examples: SET CELL SET TYPES SET TYPES COL 5TIT LAB TYP CEL SOR SPA !!! WARNING, error in reading cell !!! The first cell parameters have been updated, the others have not been changed New cell parameters are : Please enter the new data or type return to keep the old data Current label for column is: Type the new label (or return) The MTZ wants unique labels without spaces new label = old label has been kept Specify column types (or give return) Allowed are the following types : give the new type (or return) for column : With label : With type : HSJKFGDQLMPWBIRAY !!! error, unknown type given !!! the old value will be kept The old value will be kept Current cell parameters are :CELL Give new parameters (or return) To keep the old title card : Type To replace the title card : Type a new line To replace with a blanc line: Type BLANC To stop editing title cards : Type END Old card : Type new card, , BLANC or END : blancBLANCend Current spacegroup number is : Give new spacegroup number or name (A10) (type HELP to get a list of allowed spacegroups) Old value will be kept Working without proper space group is risky You better know what you are doing Current sort order is : Give new sort order (or return) The old values will be kept !!! WARNING, Batch info already exists !!! If you continue then the old batch info will be overwritten. Do you wish to continue (Y/N) !!! WARNING, no M/ISYM column !!! The fourth column of a multi-record file must be a M/ISYM column with column type Y. Check the existence and type of your M/ISYM column use SET TYPE to change the column type or use the CALC command to move your M/ISYM data to the fourth column. !!! WARNING, no BATCH column !!! The fifth column of a multi-record file must be a BATCH column with column type B. Check the existence and type of your BATCH column the CALC command to move your BATCH data to the fifth column. In some cases you may be able to create your BATCH column with the CALC and SELECT commands. (e.g. if one of your data columns contains the frame number, oscillation angle etc...) batnum tmpline batches were located in your file Batch orientational data has been left uninitialized !!! ERROR, too many batches !!! batches are currently allowed. You will have to increase all MAXBAT parameter statements in the source codeError: Column keyword given without existingcolumn_ID give SET HELP to get more information OPTION: SORT CRITERIUM DIRECTION Command to sort the structure factor data base CRITERIUM can be one of the following -[h k l] sort order may be specified as h k l or 1 2 3 or permutations thereof. The default is to sort on the current sort order as defined in the header info. The indices are always sorted in ascending order -RESOLution Sort on resolution -COLumn Sort on content of column id DIRECTION can be either: -UP Ascending sort order (this is the default) -DOWN Descending sort order Missing data is treated internally as a very small number (-1E+10) and will be sorted as such WARNING, the RESOL and COL options will mess up the index sort order. It is adviced to restore the old sort order by another call to SORT to prevent funny behavior of subsequent options or programs :-) EXAMPLE: SORT l k h SORT resol SORT resol down SORT col fobsUPDOWN123HKL123 HKL !!! WARNING, insufficient memory !!! Increase parameter maxdat to Now sorting ... !!! WARNING, error in sort order !!! Either specify h,k & l or none of them Now sorting on indices ... Now reordering the records... give SORT HELP to get more informationCELL SPA TIT error: less then 2 columns to writeQWFPillegal column types for output file !!! WARNING, output overflow !!! Data item > 9999.0 found. This cannot be represented. Use option CALC to scale down the offending column(s) !!! WARNING, non-standard column types !!! column it should have been type Your data contains phase information. In what representation should these be written. You can choose from: RADIANS : phases are written in radians DEGREES : phases are written in degrees (default) NUMBER : The number that corresponds to 2 piPhases are written in degrees Notice: This option is still in construction. Use it with care! OPTION: WINDOW NWIN COL col_id This option creates a new column in which it stores a local average of column col_id as function of resolution. The average is calculated by sorting the reflections by resolution and then sliding a window of NWIN reflections along all data points in column col_id. The central point in the window is set to the average value. For the first and last NWIN/2 reflections, which are never in the center of the window, the average will be obtained by linear extrapolationWriting a moving window average to column WINDOWThe window length isSILENT col WINDOW = 0.5 stol /SILENT COL WINDOW !!! Warning: too few reflections !!! The number of ACTIVE reflections with valid data is less then the requested window lengthSILENT RESOLUTION give WINDOW HELP to get more information(a10,i5)(a6,74a1)TYPES 1.0/(RESOLUTION**2) !!! WARNING, screw axis error !!!-fold screw axis found !!! Error while writing mdf header !!!(i8,70a1) !!! WARNING, identical column labels !!! Use option SET LABELS to correct this !!! WARNING, spaces in column label !!! In the MTZ definition column labels should not contain spaces. Your labels did. The spaces have been replaced by dashes.Writing a short p31 PHASES fileWriting a long p31 PHASES file.!!! WARNING: improper number of columns !!!Number of columns to be written:Only 3 or 8 columns allowed. Check your command!!! WARNING, non-standard column type !!!columnit should have been type (19(a80,/),a80) !!! Error while writing snd header !!!(A4,A76) TNT accepts either 2, 3, 4 or 5 columns of data You specified !!! WARNING, type error for column !!! whereas it should be type Use option SET TYPES to modify if neededREM (A1) THERE IS NO DEFAULT THE DEFAULT IS YES THE DEFAULT IS NO SORRY FOR THE INCONVENIENCE BUT THIS TIME YOU HAVE TO TYPE Y OR N (WITHOUT QUOTES) TRY AGAIN IT IS NOT POSSIBLE TO ESCAPE TO THE MAIN PROGRAM BY GIVING CNTR-Z OR CNTR-D AT THIS POSITION PLEASE TYPE Y OR N, OTHERWISE THE PROGRAM ABORTS ILLEGAL ESCAPE FROM SUBROUTINE YES PROGRAM ABORTED(/,A,/,A,/)(2x,A1,3x,A74)(3i5,f10.5,(t26,1p,4e13.5))(a4,3i4,3f8.1,f8.4)(a4,3i4,2f8.1,I3,f8.1,f8.4)(3i4,4f8.2)(3i4,8f8.2)OPTION: WRITE filename [format] [COLUMN columns]===============================================Command to write a structure factor file-filename is the name of the file. The program will try to deduce the file format from the extension. It will recognize .mtz, .mdf, .snd, .xpl, .tnt, .31, .fin, .phs and .dfFORMAT can be one of the following: MTZ, MDF, SND, XPL, TNT, 31, FIN, PHS or DF or a valid FORTRAN format string (see below) This overrules the file name extension formatCOLUMN Keyword to select specific columns. Columns can be specified by numbers or labels (also mixed), and in any order. The order of columns in the output file will reflect the specified ourder and not the order in SFTOOLS A column may also be given, and therefore written, twice (not always allowed, eg. MTZ) If no columns are given, then the program will ask the user for each column whether or not to include it. If no column-keyword is given all columns are read. THE COLUMN KEYWORD MUST BE THE LAST ARGURMENT !HEADER Keyword to specify that only the header should be written to the given fileFile formats are:MTZ CCP4 formatMDF old BIOMOL formatSND BIOMOL ascii formatXPL XPLOR formatTNT TNT format31 PHASES long and short binary formatsFIN Xtalview fin-formatPHS Xtalview phs-formatDF Xtalview double fin-formatNOTE: several file formats do not allow absent data. If one or more written columns of a reflection contain absent data then the whole reflection is rejectedNOTE: For .fin and .df files sigma and amplitude columns are set to 9999 and 0 respectively if the sigma column is 0 or either column contains absent dataNOTE: TNT files can have the following columns in the given order: Fobs, Sigma Fobs, Sigma, Phase, FOM Fobs, Sigma, Rfree Fobs, Sigma, Rfree, Phase, FOM Rfree, if present, MUST be column three.NOTE: Only the following columns make sense for XPLOR: FOBS, SIGMA, FOM, PHASE, WEIGHT, TEST FCALC, FPARTIAL, PA, PB, PC and PD. Make sure you write outat most one of each type. Use the COLUMN option to prevent the output of non-sensible columns. If the first 3 characters of a column label match the first 3 characters of FOBS, SIGMA, FOM, PHASE, WEIGHT, TEST, FCALC, FPARTIAL, PA, PB, PC or PD thenSFTOOLS assumes that that is the XPLOR column type. If your column label does not match any of these, SFTOOLS will ask you to specify the XPLOR column typeIf you provide a fortran FORMAT string then thefirst three values MUST be written as integerssince these are the indices. ALL!!! other valuesMUST!!! be written as reals because that is howthey are stored inside the programExamples:write myfile.mtz column 1 2(write column 1 and 2 to myfile.mtz as MTZ file)write myfile.hkl mtz col 2 1(write mtz with column 1 and 2 in reversed order)write myfile.hkl format('HKL ',3i5,2f8.3)(write four columns in given format)HEADERMDFMTZXPLFINDFPHS31SNDFORMAT !!! WARNING, opening parenthesis is missing !!! !!! WARNING, closing parenthesis is missing !!!FMT.MDF.MTZ.XPL.TNT.31.FIN.DF.PHS.SNDgive the output file nameType ABORT to return to main menugive the format of the output file. Choose from:MDF, MTZ, XPL, TNT, 31, FIN, PHS, DF or SNDor give a fortran format statement likeFORMAT(3I4,2F8.3)!!! Warning, data base is still empty!!!Writing file : With format : Only the header info will be written!!! WARNING, no reflections in memory !!!!!! Only the header info will be written !!!Columns used :!!! Warning, no columns selected !!!The following columns will be written :TYPE LABEL===========formattedHKL (*) !!! Warning, invalid reflections for output !!! reflections were not written out, most likely because they contained missing data If you want to write these reflections as well then you must set you missing values to whatever is appropriate in your case give WRITE HELP to get more information(2x,A,3X,A74)(i6,a)(a,i4,3x,a1,3x,a)OPTION: READ filename [FORMAT] [COLUMN columns]Command to read a structure factor file .xpl, .tnt, .31, .fin, .phs, .df, and .fmtFORMAT can be one of the following: MTZ, MDF, SND, XPL, TNT, 31, FIN, PHS, DF or FMTCOLUMN Keyword to select specific columns columns in SFTOOLS will reflect the specified order and not the order on the MTZ. A column may even be listed more than once! ask the user for each column whether or not to include it. If no COLUMN keyword is given all columns are read If you only want to read the header then give READ filename COLUMN NONE THE COLUMN KEYWORD MUST BE THE LAST ARGUMENT !CNS CNS format31 PHASES short and long binary formatsFMT File in arbitrary ASCII formatNOTE: All formats except MTZ may need additionalheader information. The program will request thisinformation interactively if necessary. All butthe MTZ, MDF, SND and FMT formats have certainrestrictions on the number, order, and type ofcolumns. It is the users responsibility to use theCOLUMN keyword to read the appropriate number andtypes of columns. SFTOOLS will check that youobey these restrictions.Press return for some examplesEXAMPLES:read myfile.mtz(read all columns of myfile.mtz in mtz format)read myfile.hkl mtz column 3 1 2(read columns 1, 2 and 3 of myfile.hkl in mtzformat. Column 3 will be column 1 in SFTOOLS)read myfile.mtz col(read myfile.mtz in mtz format and ask for each column whether or not it should be read)read myfile.fmt(read the ASCII file myfile.fmt The program will figure out the format for you based on the first line(s) of the file. It will ignore character data amidst reflection data but you must edit out header lines (try the unix TAIL command). Also, all lines must have the same format as the first line(s). The program will ask you how many lines each reflection uses so that it can handle reflections that span more than one line. It also asks you how phase information is encoded Your file must contain the indices in the first three data columns (preceding character data is no problem though). If this is not the case then you can use the unix AWK command to fix it. The following awk command would correct a file which has the indices in columns 3, 4 and 5 awk '{printf("%4d%4d%4d%8.1f%8.1f\n",$3,$4,$5,$1,$2)}' file_in > file_out One last note: if your file contains missing data in some manner (eg. Sigma=0) then you will have to use the ABSENT command to insert proper missing number flags (MNFs) for thse reflectionsCOLUMN CNS.CNS.FMT give the input file name (or type ABORT) you can choose from: MDF, MTZ, XPL, CNS, FMT, FIN, PHS, 31, DF, SND or TNT Give the format type (or type ABORT) !!! WARNING, file does not exist !!! Check your spelling check file protection etc...Reading file : Data is merged with existing information !!! Warning, no columns have been read !!! !!! Warning, only the header has been readThe following columns will be read: !!! Error, too large indices (> 512) occur !!! Running out of memory... Compressing databaseSAFE SILENT !!! Error, too many reflections !!! increase parameter MAXREF in the program or delete the map currently in memory. Do you want to delete the map (Y/N). (N aborts the read option) MAPFailed to read: ... More failures occurred but are not reported ... now sorting the reflections now merging the reflections reflections read from file reflections appended to existing data reflections newly created reflections now stored in memoryIRWX!!! WARNING, column with only zeroes and onesColumn: Contains zeroes and ones Is this an XPLOR RFREE flag column? (Y/N) The data has been converted to the CCP4 RFREE definition; 0=test set, 1=working set This is the standard used within SFTOOLS but proper XPLOR RFREE flags will be created when you write out an XPLOR file Hmmm, you have some funny dataQLM !!! Fatal error while reading reflections !!! reflections read successfully Trying to clean up the mess Deleting new columns Deleting new reflections !!! WARNING, zero sigma values !!! Your file contains sigma values that are less or equal to ZERO. If these indicate absent data then you MUST use option ABSENT to set proper absence flags for these reflections Type ABSENT HELP to get more information give READ HELP to get more information(/,i2,a,/)(i3,a)INDDEC ENDNAME= DOMAIN=TYPE=COMPP_ line(s) per reflectionERROR: incompatible number of columnsColumns indicated in the headerColumns in the actual file Reflection index columns will be read Reflection data columns will be readReflections are read with fortran format !!! Fatal error reading xplor file header !!!(a3)(4(/,65A))('INDex',3i5FOB_SIG_FOM_PHA_WEI_TES_RFR_FCA_FPA_PA PB PC PD give information type for column: choose from : FOBS, SIGMA, FOM, PHASE, WEIGHT, TEST, FCALC, FPARTIAL, PA, PB, PC or PD If you do not wish to include this column you have to quit this option by typing and then give the WRITE command again while specifying only those columns that have to be written (e.g. WRITE file.xpl column 1 2 5 6) Now give the column type or to quitFOBobserved amplitude,' FOBs=',f11.3SIGsigma,' SIGma=',f11.3figure of merit,' FOM=',f6.3PHAphase,' PHASe=',f9.3WEIweight,' WEIGht=',f9.3PA HL-A coefficient,' PA=',f11.4PB HL-B coefficient,' PB=',f11.4PC HL-C coefficient,' PC=',f11.4PD HL-D coefficient,' PD=',f11.4TESRFRFree R test,' TEST=',i2FCAcalculated amplitude written as calculated phase,' FCALc=',2f10.3FPApartial amplitudepartial phase,' FPARt=',2f10.3,/ writing xplor file with format!!! WARNING: Incorrect column type for correct type is : observed type is: check your column specification or use theSET TYPE command to fix the problemTo write Fcalc or FPART the amplitude and phasecolumns must be in consecutive columns(A,I6,A)(A,F10.8,A) OPTION: RFREE nr_of_rfree [SHELL [width]] NOTE: this subroutine uses the CCP4 definition of RFREE data with 0=test set and 1=working set When you write out an XPLOR file then these flags are automatically converted to the reverse definition of XPLOR. A future version will also allow flags > 1 for multi-set RFREE flags Create a column named RFREE with values set to 0 for RFREE reflections and 1 for the others. The number of RFREE reflections is determined by the nr_of_rfree argument. By default RFREE reflections are selected at random. If the optional SHELL keyword is given then RFREE reflections will be taken in resolution shells The width of the resolution shells is 1/400th of the resolution range unless specified otherwise by the user. You may wish to try this if you have non-crystallographic symmetry. However, to get a reasonable number of shells they have to be thinner then I like. In the future I may allow to actually input your NCS symmetrySHELL !!! WARNING: shell width of zero !!! ================================ The width of resolution shells should be more then zero. Please try againSILENT I col RFREE = RFREE( Shells will be in the resolution range of reflections are selected in thin resolution shells with a widt of reciprocal angstromSILENT I col RFREE = STOL 2.0 * RFREE !!! PROGRAM BUG, contact the author !!! Now sort out how many shells to use ... with shells we select Rfree reflections selected in This is % off the active reflections in the data base give RFREE HELP to get more information Shuffle into bit-reversed order ... First transform ... Second transform ... Reshuffeling of the data ... Third transform ... Shuffling bit-reversed back to natural order ... Calling mftp4, do you want this?(A,I3,A,1X,I1,1X,A)(A,A,I2,A)From LRBAT : Index is out of range (allowed 1..From LRBAT : File open on index is NOT a multi-record fileFrom LRBATS : IndexFrom LRCELL : IndexFrom LRCLAB : IndexFrom LRCLID : IndexFrom LRCLOS : IndexFrom LRHIST : 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)(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 file From LROPEN : File is not an MTZ fileHEADER INFORMATION FROM INPUT MTZ FILE ON INDEXCURWINVERSMTZ: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 isSYMIFrom 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 RNDIFPROJCRYSDATADCELDWAVBATCFrom LROPEN : Batch information in MTZ header inconsistentFrom 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 LRSORT : IndexFrom LRSYMI : IndexFrom LRSYMM : IndexFrom LRTITL : Index(A,A,A,I5)(A,I8,A,I8)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,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,I4)(A,1X,A,I3,A,I3,A,1X,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 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 NANNDIFFRNPROJECTCRYSTALDATASETDCELLDWAVELEND MTZ 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 : IndexFrom LWOPEN : File already open for write on index - disaster!NEWFrom LWREFL : IndexFrom LWREFL : There is no file open for write on indexFrom LWSORT : 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 **FILE DOES NOT EXIST > **MAP FILE HANDLING ERROR** Logical name logical name *** Warning*** Error*** Program Terminated *** Unrecognised errorProgram continuing ...CUNLINK: Can't unlinkCCPALC: can't allocate memoryFrom LRID : IndexMessage number 00000000Last system error message:: WARNING: $TEXT:Warning: $$ comment $$ $$ 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 (A,I2)From LRHDRL : Error reading header record from MTZ file, want 80 bytes, got (A,I5,A/1X,A) *** WARNING - More than characters in (continued) line *** *** Parsing truncated line beginning with:CommentHLPWINREADONLY Can't open file DataBad attribute in QOPEN: (1X, A)()(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 From LWID : Index**MODECV: CONVERSION OF BYTE OR INTEGER*2 TO INTEGER UNAVAILABLE**diskio.dft(A4)(1X,I6,4X,A) Batch number: 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 ERROR in s/r GETELAPSED calling ETIMEUGERRFrom LPHIST : Index* There is no History information in this MTZ file* HISTORY for current MTZ file : CCPDPN: illegal status : CCPDPN: illegal type: ***** WARNING - MORE THAN ITEMS IN THIS LINE - IGNORING THE REST****(1X,A,I2)(1X,A,I2,A,A) (Q)QOPEN: bad mode: CCP4_OPENUNKNOWN/dev/null(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 has no associated file name (Q)QOPEN failed - File name: (Q)QOPEN: file opened on unit Status: Logical Name: Filename: *** Error in CCPTOI, bad convertion ***CBINCHTMLCCP_PROGRAM_IDCCP_SUPPRESS_HTMLCCP_SUPPRESS_SUMMARY4.2USERLOGNAMECCPNUN: Can't find an unused unit(' **CCPOPN ERROR** Invalid parameters in call',/)**CCPOPN ERROR** Invalid parameters in callPRINTERTERMNL:nl:UNFORMATTEDFORMATTEDSEQUENTIALDIRECTKEEPWORDSFORTRANSCRATCHCCPOPN Logical name Open failed: File: Logical name: , Filename: ;BYTESFloating ExceptionIOT TrapQuit signalInterruptKilledTrace trapbad stringformat too complicated: unknown code in do_fio: %d %s do_fiofmtdo_usdo_udstartioduecdueread startwrite startsyserrsfeendfilestartintinwriterecendbad repetition countinvalid integerexponent fielde%ldinvalid numbercomplex formatlreadno starno real partno commano imaginary partno )logicalno spaceundelimited character stringlist iostlerliolist insuestartlist output startbackspaceNOZERONULLr+wwmalloc failureopenfort.%ldsdfurewinds_catSTOP 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 externalinternalsequentialreadingwritinglately %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?>ll?MbP?@z??ư>?ll?@6?-C6:?@V@?f@ @@s*> _?&{??$@?BX>C\yD #?B*=A;?yDX?@O9E;<@x>L?`?;D=->v?E@`@;q</;^<8<9<< :A;0Y<@A<CFJ8P6.t6C@ hӽ75FFP?F=<F #;׳]?qxs??z7?B A=Z7@76 d?UUUUUUտ\yDUUUUUU?^<F  @` P  HPJFDQWBIRAY    P @`  @`CCP4 @I@@@@@@(a4,2x,i5,2x,a1,3x,a3,2x,i5,3x,3f8.3,2f6.2) W P      @`@   @ @@@  p P  @@````  #P #P #P #P #P #P @#P `#P `#P `#P `#P `#P  1 P1 0 0 0 0 0 3 P2 1 0 0 0 0 -3 P112 2 0 0 0 0 4 P21 3 0 0 0 0 -4 P1121 4 0 0 0 0 5 C2 1 0 0 0 0 -5 A112 2 0 0 0 0 16 P222 2 1 0 0 0 17 P2221 4 5 0 0 0 18 P21212 2 6 0 0 0 19 P212121 7 8 0 0 0 20 C2221 4 5 0 0 0 21 C222 2 1 0 0 0 22 F222 2 1 0 0 0 23 I222 2 1 0 0 0 24 I212121 7 8 0 0 0 75 P4 9 0 0 0 0 76 P41 10 0 0 0 0 77 P42 11 0 0 0 0 78 P43 12 0 0 0 0 79 I4 9 0 0 0 0 80 I41 13 0 0 0 0 89 P422 9 1 0 0 0 90 P4212 14 6 0 0 0 91 P4122 10 1 0 0 0 92 P41212 15 16 0 0 0 93 P4222 11 1 0 0 0 94 P42212 17 18 0 0 0 95 P4322 12 1 0 0 0 96 P43212 19 20 0 0 0 97 I422 9 1 0 0 0 98 I4122 13 21 0 0 0 143 P3 22 0 0 0 0 144 P31 23 0 0 0 0 145 P32 24 0 0 0 0 146 R3 22 0 0 0 0 -146 R3R 25 0 0 0 0 149 P312 22 26 0 0 0 150 P321 22 27 0 0 0 151 P3112 23 28 0 0 0 152 P3121 23 27 0 0 0 153 P3212 24 29 0 0 0 154 P3221 24 27 0 0 0 155 R32 22 27 0 0 0 -155 R32R 25 26 0 0 0 168 P6 30 0 0 0 0 169 P61 31 0 0 0 0 170 P65 32 0 0 0 0 171 P62 33 0 0 0 0 172 P64 34 0 0 0 0 173 P63 35 0 0 0 0 177 P622 30 27 0 0 0 178 P6122 31 36 0 0 0 179 P6522 32 37 0 0 0 180 P6222 33 37 0 0 0 181 P6422 34 36 0 0 0 182 P6322 35 27 0 0 0 195 P23 2 1 25 0 0 196 F23 2 1 25 0 0 197 I23 2 1 25 0 0 198 P213 7 8 25 0 0 199 I213 7 8 25 0 0 207 P432 9 1 25 0 0 208 P4232 17 1 25 0 0 209 F432 9 1 25 0 0 210 F4132 38 6 25 0 0 211 I432 9 1 25 0 0 212 P4332 39 8 25 0 0 213 P4132 40 8 25 0 0 214 I4132 40 8 25 0 0???@A?@A?@A@A?@A@A?@A?@A@A????@??@A??A?@A?@@A?@A?@A?@A?@@A?@A@@A?@A?@A@A?@A@A@A?@A?A@A?@AA@A?A????A??A?????AA??????A???@???A???A???@A??A??AA?A?@A?@?A@?A?@??@A?@A?@A??@A?@A?@A??@A?@A?@A?A?A?APG1 PG2 PG222PG4 PG422PG3 PG3 PG312PG321PG321PG6 PG622PG23 PG432PG2 PG2 @@BB@BBB@BBB@BBB@BBB@BBB@BBB@BBB@BBBBBBBBB@BB@BBABCFIPRABCFIPR0123456789- 5 56 6@6`6@ P` P P P 0 I5 I ` PUU V V V@V`VV@@@VV VPW W`` ac c@c`ccc P `lP`P `lPP `lP`P `lP @ y y @( !!! WARNING, invalid map limits !!!,//, Gridpoint,i4, along axis ,a1, is not available , in current map. Your new map must be a proper sub-block, of the current map)@P@P`J `J `J  @  ``@@     @ @@t@t@   @ @@  P MATRIX `P FFPAAAAF1 F2 Phase PA PB PC PD   @P `P P P P PPABCFIRHPHP@@``PABCFIR @`PP5` @6<   abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZFQFQFQFQFWPAAAA FFPAAAA FP  PABCFIRg_` Ph_ P FFPAAAAW@@@V@@@@@PABCFIRg_` Ph_ P!  @5`FQIPW! @# `@@@@@@@% % % P\P\P\% &  & @& @& P\ `@@% > \? ? ? ?   ?   FOBS IOBS SIGM SIGI PHAS TEST FOM HLA HLB HLC HLD FJQQPIWAAAA@X  @\@P@\`P@\P@\P@\P@\P`X `X  [ % % % @[ ]d P]d P  ] o  ]@o ] o ] o `] o  ] o ] o ] o HJFDQPWABYIRGKLMPABCIFRH?`] o `]p `]p `]p ]p `]q `] `] q `]@q `] `] `]`q `]q `]q `]q `]`#]q H`] q `] q @] o @]p @]`q @]|  ] o  ]p ] o ] o @] o ] o ] o ]@o ]@ ]q ]` `] o `] HJFDQPWABYIRGKLM ] o  ]  ]  ]  ]@#@] o @] @] @] @] @]` @] @] @] @] @] @] @] @] @]@ @]` @] @] @] @] @]  ?^p P?^ o ?^ J^ o J^ J^ M^ o M^` O^ o O^p Q^ o PABCIFRH?@S^ o @S^ ^ o ^` ^` 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^ d@^ d@   5(/ Minimum density in map =,f15.5, Maximum density =,f15.5/ Mean density =,f15.5/ Rms deviation from mean =,f15.5,/)  (/ **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, : )`   L ^ d ^ o   ^ d`^ `^ o  ^  ^ q  ^  ^  ^@  ^`  ^  ^  ^   ^  ^   ^  ^  ^  ^  ^  ^  ^@  ^`  ^  ^  ^p  ^p  ^  ^ `^ P754<@? (a, line--- ,a)    @^ @^ ( ,a)  ^ M ^@o d  1234567890^ o ^ ^ o XYZ123456789^ ^@ `^@ P^ o MAP h @ 2 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(++++)/)  _` d _` P2` _` P2` _ P2 _ P2 _` P2` _ P2 _ P2 _ P2 _` P2` _ P2 _@ P2@ _ P2 _ P2 _ P2 _@ P2@ _ P2 _ P2 _ P2 $Id: library.c,v 1.62 2002/06/14 12:31:51 ccb Exp $ ()l () ()()  ()()`  (/,/,/,/,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)0 6_ o UNKNOWN SCRATCH OLD NEW READONLYPRINTER F U DFDUabcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ$@'" #!0123456789+-*/E.e  =, 9_@#UNKNOWN SCRATCH OLD NEW READONLY C_ C_  (

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(i2,/,i2,/,i2)(i2,2(:,i2.2))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)	
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