Title:   		LEAST SQUARES UNIT CELL REFINEMENT with INDEXING on the
         		PERSONAL COMPUTER          LSUCRIPC
KeyWords:   		Powder Diffraction, Unit Cell Refinement
Computer:               PC, XY, AT
Operating System:       MS(PC)-DOS
Programming Language:   TURBO Pascal
Hardware:   		192K memory, 1 diskette drive, math coproc.(recommended)
Author:                  Roy Garvey
Correspondence Address:  Department of Chemistry
                         North Dakota State University
                         Fargo,  ND  58105-5516
Documentation:
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                      INSTRUCTIONS  for  using  LSUCRIPC

              D A T A      I N P U T       Definitions and Specifications

         Parameters are  input  with  spaces separating numeric fields as
    follows:

    FIRST LINE 
         Title describing the data being processed.

    SECOND LINE 
         Unit Cell Parameters as     A  B  C   Alpha  Beta   Gamma
         Control Parameters  Itht    = 0 for defraction data in 2-theta
                                     = 1 for defraction data in 1-theta

                             thtmx   Maximum  diffraction angle (in Itht
                                      units) to be considered in indexing.
                                      Set at 20 if 0 is coded. 

                             Ncyc   Number cycles during which non-indexed
                                    diffraction with angles exceeding ThtMx
                                    are not accepted in least squares.
                                    A zero value is reset to 2 by program.

                             TolMn  Minimum tolerance allowed (in units of
                                     Itht).  If 0 entered, value reset to
                                     0.02o by program.

                             TolMx  Maximum tolerance allowed (in units of
                                     Itht).  If no greater than TolMn, reset
                                     to five times TolMn.  If given as 0, a
                                     value of 0.1o set by program. 

    THIRD LINE Code for Crystallographic System
                   CUBIC  for cubic crystal systems.
                   TETRA  for tetragonal systems.
                   ORTHO  for orthorhombic systems.
                   MONOC  for monoclinic systems.
                   RHOMB  for rhombohedral or trigonal systems.
                   TRICL  for triclinic systems.
                   HEXAG  for hexagonal systems.
                   HEXAR  for hexagonal-rhombohedral systems.

         TheMx    Value comensurate with Itht to be used in determining the
                   minimum interplanar spacing for generated diffraction. 
                   This value may be superceded by given diffraction having 
                   greater Bragg angles.  If 0 and there are no observed 
                   diffraction given, TheMx is set to 90o theta. 

         Pwl     Primary wave length used in computing minimum distance for
                   generater diffraction.  If given as 0,  value of 1.5405 A
                   is assumed.

          The next 27 entries indicate conditions for non-extinction for
    certain diffraction classes.   To be effective,  the integer n entered
    must be 2,3 4 or  6 in the appropriate location;  x,  y,  and z are any
    integers.   If the crystal  type  is HEXAR,  entry 6 will be considered
    to be 3 whether  it  is entered or not by the user.   Each of the
    following 27 items must be  repre sented  by  a  numeric value as
    described above or by 0 as a  place  holder. Each entry must be
    separated form those preceding and following by at  least one space.
                                Class of           Condition for
                 Entry        Diffraction          non-extinction
                   1              hkl                h + k = x.n
                   2              hkl                h + l = x.n
                   3              hkl                k + l = x.n
                   4              hkl       h+k = x.n, h+l = x.n, k+l = x.n
                   5              hkl            h + k + l = x.n
                   6              hkl           -h + k + l = x.n
                   7              hhl                    h = x.n
                   8              hhl                    l = x.n
                   9              hhl                h + l = x.n
                  10              hhl               2h + l = x.n
                  11              0kl                    k = x.n
                  12              0kl                    l = x.n
                  13              0kl                k + l = x.n
                  14              h0l                    h = x.n
                  15              h0l                    l = x.n
                  16              h0l                h + l = x.n
                  17              hk0                    h = x.n
                  18              hk0                    k = x.n
                  19              hk0                h + k = x.n
                  20              hh0                    h = x.n
                  21              h00                    h = x.n
                  22              0k0                    k = x.n
                  23              00l                    l = x.n
                  24              hll                    h = x.n
                  25              hll                    l = x.n
                  26              hll                h + l = x.n
                  27              hll               h + 2l = x.n

              SEmult   Multiple of the standard error of an observation of
                        unit weight to be used in setting tolerances.

    FOURTH LINES
         Diffraction  data.   For  diffraction  that are to be  indexed  by
    the program  by  comparing  corresponding  distances and angles  with 
    those  of theoretical diffraction, h, k, and l must be given as zero. 
    If one or more of  the  diffraction  indices  is  non-zero,   the 
    indices  read  from  the diffraction  entry  will  be maintained 
    throughout  the  run.   Diffraction entries  must be arranged in order
    of increasing Bragg angle (or  decreasing d-spacing).   If  no observed
    diffraction data are given,  the  output  will consist of theoretical
    lines only.  As before, numeric entries are separated by  spaces.   0 
    is entered as a place holder where no data is  input.   Each diffraction
    is represented by the following entries:

              h  k  l   D    Wlc   Obs     Wt

    where h,  k,  l are the corresponding Miller indices.   D is the
    interplanar spacing as computed from the Bragg relationship.  D need not
    be given if OBS is  given.   Wlc  is  the  wavelength (in A)  associated
    with  the  current diffraction.   If given as 0, it is assumed to be the
    same as the wavelength for  the  previous  diffraction  line.   (If  a 
    wavelength  for  the  first diffraction line of a data set is not given,
    the value given or implied  by Pwl  is  used).   Obs is the Bragg angle
    concomitant with Itht and given  as degrees  and fraction thereof.   The
    angle need not be given if D is  given. If  both  theta and D are given,
    D will be recomputed as  the  observed  d- spacing from theta and the
    given or implied wavelength.  WT is the weight to be associated with the
    value of theta for the current diffraction.  If WT is given as 0,  it is
    set to 1.0 by the program.   All entries are set to 0 for the last data
    line.

         A  sample  data  set is included illustrating the use of 0 as  a 
    place holder.

    Cell Refinement of A - ZrPO4    SNOWMASS  WORKSHOP   test data file.
    9.06  5.295 15.414 90 101.75 90 0 0 0 0 0
    MONOC  73  0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.0
     0  0  2 0.0 1.5405981 11.7087 0.0
    -1  1  1  0   0        19.8162  0
     2  0  0  0   0        20.0178  0
     0  1  2  0   0        20.4939  0
     2  0  1  0   0        22.072   0
    -1  1  3  0   0        24.9746  0
     2  0  2  0   0        25.2411  0
    -2  1  2  0   0        27.0218  0
     1  1  3  0   0        27.7465  0
     0  1  4  0   0        29.0032  0
    -3  0  1  0   0        29.5801  0
    -1  1  5  0   0        33.8194  0
     0  2  0  0   0        33.8903  0
    -3  1  1  0   0        34.1718  0
    -3  1  2  0   0        34.655   0
     0  2  2  0   0        35.9646  0
    -3  1  3  0   0        36.1483  0
     3  1  1  0   0        36.301   0
    -2  0  6  0   0        37.2433  0
     1  1  5  0   0        37.3402  0
     0  2  3  0   0        38.4033  0
    -3  1  4  0   0        38.572   0
     3  1  2  0   0        38.7756  0
    -2  2  2  0   0        40.2341  0
     4  0  0  0   0        40.6483  0
    -2  1  6  0   0        41.0746  0
     0  2  4  0   0        41.6506  0
     3  1  3  0   0        42.0089  0
     2  2  2  0   0        42.6968  0
    -4  0  4  0   0        42.8435  0
    -4  1  1  0   0        43.5333  0
    -1  1  7  0   0        44.4877  0
     4  0  2  0   0        44.8181  0
    -2  0  8  0   0        48.2941  0
     1  1  7  0   0        48.4369  0
    -1  3  1  0   0        53.0391  0
    -4  2  2  0   0        53.3706  0
    -5  1  3  0   0        54.0075  0
    -1  2  7  0   0        54.1143  0
    -1  3  3  0   0        55.4481  0
    -4  2  4  0   0        55.7147  0
     1  2  7  0   0        57.5746  0
    -3  2  7  0   0        58.9394  0
     2  1  8  0   0        59.4316  0
    -2  2  8  0   0        60.2872  0
     3  1  7  0   0        60.4909  0
    -5  1  7  0   0        63.1216  0
     1  2  9  0   0        68.7137  0
    -4  1 10  0   0        70.0417  0
     0  4  0  0   0        71.2907  0
    -6  2  2  0   0        71.9717  0
     0  0  0  0   0         0.0     0

         Specific  parameters are identified in the following lines of input
    data. Note that spaces are used as "field Delimiters".

    TITLE LINE
    Cell Refinement of A - ZrPO4    SNOWMASS  WORKSHOP   test data file.

    UNIT CELL PARAMETERS                                    Tolerance
      A     B     C     aLpha   beta   gamma   Itht thtmx  ncyc   mn   mx
    9.06  5.295 15.414   90     101.75  90      0     0     0      0    0
        T
        h
        e        Conditions for non-extinction for certain classes
        m                        1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2
Sysext  x  Pwl 1 2 3 4 5 6 7 8 9 0 1 2 3 4 5 6 7 8 9 0 1 2 3 4 5 6 7 Semult

MONOC  73  0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.0

     DIFFRACTION DATA
      h  k  l  D    Wlc      Angle   Weight

      0  0  2 0.0 1.5405981 11.7087   0.0
     -1  1  1  0       0    19.8162    0
      *  *  *  *       *       *       *

     TERMINATOR of H K L DATA INPUT
      0  0  0  0       0       0       0

ERROR  MESSAGES

    Run Time Error Messages that are Fatal with Program Aborted:

      01    Floating point overflow.
      02    Division by zero attempted.
      03    SQRT argument error.
      04    LN argument error.
      10    String length error.
      11    Invalid string index.
      90    Index out of range.
      91    Scalar or subrange out of range.
      92    Out of integer range.
      F0    Overlay file not found.
      FF    Heap / stack collision.

    I / O  Error Messages when I/O checking is active:

      01    File does not exist.
      02    File not opened for input.
      03    File not opened for output.
      04    File not opened.
      10    Error in numeric format.
      20    Operation not allowed on a logical devise.
      21    Not allowed in direct mode.
      22    Assign to STANDARD files not allowed.
      90    Record length mismatch.
      91    Seek beyond end-of-file.
      99    Unexpected end-of-file.
      F0    Disk write error.
      F1    Directory is full.
      F2    File sixe overflow.
      F3    Too many open files.
      FF    File disappeared.


  Special Version of  LSUCRIPC  includes the following new features:

             Ability to pass  < InFile.dat >  and/or  < OutFile.lst >
                file names on the command line.
                   < InFile.dat >  is the file of data and control codes
                used in earlier versions of the program (and described
                in the  LSUCRIPC.doc  file).
                   < OutFile.lst >  is an optional text file to which all
                printed information can be directed.  No longer is it
                necessary to wait for your printer to catch up to the
                compution.
                  If the < OutFile.lst > is to be used, you must also
                include the < InFile.dat > name on the command line as
                the first entry.  If no < OutFile.lst > name is given,
                the program defaults to the system  LST: (PRN: or LPT:)
                device.
                   To read the data file  TEST.dat from drive B: and
                write the printed listing to a file  TEST.out on a
                RAM disk C:  you would type
                           LSUCRIPC  B:TEST.dat  C:TEST.out

            Printer initialization.
                   In the past we have been limiting users to those
                printers using control codes compatible with either
                those of  OKIDATA Microline  or those of the IBM-
                EPSON  series of printers.  For this "Conference"
                version we have included a third option.  By providing
                a  PRINTER.$pr  "Printer Profile" with the decimal
                integer equivalent for the character codes of your
                printer needed to initialize
                     COMPRESSED       EXPANDED          NORMAL
                printing modes, the program will accomodate any
                of a variety of additional printers.  These codes
                are written to the corresponding < OutFile.lst >
                so these files may be printed as desired at a later
                time and retain the text formating of the original.
                   The  PRINTER.$pr  must have three lines of FIVE
                integer numbers (separated by spaces) in a format
                as illustrated below.

           27  48 15  0  0           Compressed Print         Epson Codes
           14   0  0  0  0           Expanded Print
           18   0  0  0  0           Compressed off

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