LZONDATA.DOC Robin Shirley LZON DATA FORMATS (for v6.21g, 13May99) --------------------------------------------------------------------- 1) The first (Title) line contains a description of this dataset in ASCII text. --------------------------------------------------------------------- 2) The second (Parameter) line may be left completely blank, in which case LZON will take its default values. To override any of these, specify the relevant fields as follows, following the conventions of Fortran format codes: I (integer) fields: an integer, right-justified in the relevant columns F (floating point): a number including its decimal point (even if integer) A (characters): any ASCII text, usually left-justified in those columns Column Format Name Default Meaning 1 A1 MAN 0 Print instructions, unless MAN=9 2 A1 INSTR 0 Print instructions for special features if INSTR=1 3 A1 INTENS 0 Read intensities with the line positions if INTENS=1 (copied to the output for reference, but otherwise not used in the calculations) 5- 6 I2 NSYST(1) 0 Orthorhombic solution expected: +1=Yes, -1=No 7- 8 I2 NSYST(2) 0 Monoclinic solution: 0=Indifferent 9-10 I2 NSYST(3) 0 Triclinic solution: (Best leave all 3 as 0) 11-15 F5.2 TOL2 3.0 Tolerance in QU. on 2-dimensional zone-search 16-20 F5.2 TOL3 4.5 (Tolerance on 3-dim search - not used in LZON) 21-30 F10.5 WAVEL 1.5406 Wavelength in Angstroms 31-32 I2 LINCO 0 Number of user-specified line combinations for the 2-dim zone-search (if present, these will follow the observed line-position data) 33-34 I2 K (ENL) 1 Intermediate results sent to main output file if ENL.GE.0 (put ENL=-1 to suppress) 35-36 I2 NQ1 3 NQ1 and NQ2 determine the numbers of lines to 37-38 I2 NQ2 6 be used in combinations for the zone-search (i.e. try the first NQ1 with the first NQ2) 39-40 I2 NZ1 8 Use the first NZ1 zones as basis zones 41-42 I2 NZ2 0 then re-process the first NZ2 zones with 001 changed to 00L, where L = 2, 3, .., NQCORD (Default NQCORD=2, cols 65-68 of dichotomy line) Any centred or rectangular zones (Q(F)=0) will be re-processed automatically 43-44 I2 NR 0 Refinement and evaluation run only if NR>0. The set of user-specified lattices to be refined (as 6F10.2) will then follow the set of observed line-positions (also terminated by a line with zero or blanks in cols 1-10) 45-46 I2 INP 5 Number of the Fortran unit from which to read the observed line-positions data 47 I1 ICRIT 0 Zone-evaluation criterion to be used 0 = Ishida & Watanabe PM (default) 1 = original ITO6 CRIT 48 I1 LST 0 Include lists of calculated lines in the main output file if LST=1 49 1X (reserved) 50 I1 J (TEST) 0 Send very bulky test output to the main output file if J>0 (not recommended) 51-60 F10.5 WMOL 0.0 Molecular weight of a formula unit (Daltons) 61-70 F10.5 DOBS 0.0 Measured density of the crystals in gm/ml (leave both these fields blank if not known) 71-75 F5.4 TOLG 6.0 if Tolerance in QU. on match between observed NSPURI=0 and calculated Q-values (used in LZON for else 3.0 the final cell evaluations only) 76-80 F5.4 TOLZ 3.0 Similar tolerance used in the zone-search --------------------------------------------------------------------- 3) The third (Dichotomy-Parameter) line contains the following parameters for the dichotomy search in S/R LOSH: D2THDF,ALPMIN,BETMIN,LMIN,NSPURI,DABMAX,VOLMAX,FOMMIN,NQCORD,NRLOSH in formats (3F10.0,2I3,F4.0,F10.0,F4.0,2I3) Column Format Name Default Meaning 1-10 F10.0 D2THDF 0.06 2Theta limits for each observed line in LOSH 11-20 F10.0 ALPMIN 30. Minimum alpha* and beta* (deg) for 21-30 F10.0 BETMIN 30. the dichotomy search for solutions 31-33 I3 LMIN 0 Minimum value of index L to be used in generating calculated lines (usually 0) 34-36 I3 NSPURI 0 No. of spurious lines permitted to be left unindexed during the dichotomy search in S/R LOSH (increase this to e.g. 1 or 2 if some impurity lines are suspected, but then expect the computing time to rise) 37-40 F4.0 DABMAX Max acceptable values of d(100) and d(010) (currently ignored) 51-60 F10.0 VOLMAX 1500.+ Max volume for trial cells to be accepted. The default is estimated as follows: assume that the first 3 observed lines are 200, 020 and 002 in an orthorhombic cell and round up the resulting volume in steps of 500 A(3) from a minimum of 1500 A(3) 61-64 F4.0 FOMMIN 7. Minimum figure of merit for a refined solution to be accepted 65-68 I3 NQCORD 2 The first NZ2 zones will be re-processed with 001 changed to 00L, where L = 2, 3, .., NQCORD (see cols 41-42 of parameter line) 69-71 I3 NRLOSH 20 First NRLOSH obs lines (only) to be used in LOSH search for solutions --------------------------------------------------------------------- 4) Next follow the observed powder line positions, either as 2Theta, d- or Q-values. The program will automatically deduce which type is provided. The number of lines must be at least 20 but not more than 200. Only a maximum of the first 40 lines are actually use; any more are ignored. Only the first six lines need be in their correct order, since this is used in determining those to be selected by NQ1 and NQ2 (see parameter line, cols 35-38) - the remainder can be in any order and will be sorted by the program. That means that lines that are actually among the first 6 can be moved back to appear later in the list, if this is necessary for specifying which lines are to be used in searching for zones (in practice, such degrees of finesse are seldom needed, especially by non-specialists). This set of observed line-position data must be terminated by a blank (or zero line). The program stops reading reflection data on reaching this blank line, then counts the number of reflections. --------------------------------------------------------------------- --------------------------------------------------------------------- Data for Special Options The following data are usually absent, and are only required in special circumstances - when either user-specified line pairs or cells are present (see parameter line: LINCO, cols 31-32 or NR, cols 43-44). 5) If LINCO is non-zero, the line-position data set must be followed by LINCO line sets in various categories as follows: a) 2 Q-values per line (2F10.5) The program will then treat the resulting line-pair like one of its own line combinations and will include it in the zone-search. b) 3 Q-values per line (3F10.5) This will be treated as a complete user-specified zone, to be evaluated and sorted on quality like the other zones (and hence, if sufficiently high, used as one of the basis zones, though this is not guaranteed). Note that the normalisation process may lead to an unexpected doubling of axes. Also that a rectangular zone (for which Q(F) is zero) must be specified as Q(A), Q(B), 0.1 (and not Q(A), Q(B), 0.) for the purposes of data entry (otherwise under Fortran's data format conventions the third field will be treated as blank and the proposed zone misinterpreted as a line-pair). The program will recognise your intentions and replace 0.1 with 0.0 c) 4 Q-values per line (4F10.5) The fourth value is then treated as the quality of the zone. By setting this high enough, one can force the zone to be included among the basis zones that are used in lattice finding. --------------------------------------------------------------------- --------------------------------------------------------------------- 6) Alternatively, if the presence of user-specified lattices has been flagged by setting NR>0 in cols 43-44 of the parameter card, these must now follow, specifying one cell per line as Q(A) to Q(F) in format (6F10.2). Like the line-position data, these must also be terminated by a line with zero or blanks in cols 1-10. If user-specified lattices have been supplied, these will be refined and evaluated, but no other zone-finding or solution-finding will be done. Thus the run will become a solution-refinement run only. --------------------------------------------------------------------- --------------------------------------------------------------------- [This Word6 document is designed to be printed with a Postscript printer on A4 paper in 9pt Courier. If unavailable, try 9pt TrueType Courier, or some other suitable 9pt monospaced font. A plain ASCII version is also available as LZONDATA.TXT]