LZONDATA.TXT                                                    Robin Shirley


                    LZON DATA FORMATS (for v6.21g, 13May99)

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1) The first (Title) line contains a description of this dataset in ASCII text.

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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

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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

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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.

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                        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.

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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.

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