DIFFLMRG - MERGE DIFFLAUE OUTPUT FILES
======================================


INTRODUCTION
 
The program DIFFLMRG is used to sort and merge a number of DIFFLAUE output
MTZ files. The program assumes that the same columns are present in each of
the input files and that they are in the order produced by DIFFLAUE. The
program was written by J.W. Campbell, Daresbury Laboratory.
 
 
List of sections:
 
   Data Control Cards
   Input and Output Files
   Running the Program
   Notes
   Printer Output
   Error Messages
   Program Function
   References
   Examples
 
DATA CONTROL CARDS
 
If the program is run in interactive mode the items will be prompted for as
indicated.
 
 
Data Card 1
 
 
     NFILES
 
        The number of input files to be merged
 
 
Data Card 2
 
 
     TITLE
 
        Title for the output MTZ file containing the sorted and merged data
        (max of 70 characters)
 
 
 
 
 
INPUT AND OUTPUT FILES
 
The input files are:
 
a) The control data file
 
b) The input MTZ reflection files which were written by the program
   DIFFLAUE. All files must have the same no. of columns in the same order.
   The files will have 7, 8 or 9 columns. The columns are H K L FL1 SIGL1
   FL2 SIGL2 and optionally PHI and/or W.
 
The output files are:
 
a) A reflection data file in standard MTZ format containing the sorted and
   merged Laue data. The columns will be the same as those for the input
   MTZ files.
 
 
 
RUNNING THE PROGRAM
 
Use the command 'laue difflmrg'
 
If the default TERMINAL is accepted for DATA the program will be run
interactively and the required control data items will be input from the
terminal.
 
Parameters:
 
 
DATA
 
   The control data file.
 
HKLIN1
 
   The first input MTZ file.
 
HKLIN2
 
   The second input MTZ file.
 
HKLIN3 etc. as needed
 
HKLOUT
 
   The output reflection data file containing the sorted and merged
   reflection data.
 
 
 
NOTES
 
None.
 
 
PRINTER OUTPUT
 
The printer output starts with details of the first input MTZ data file
including the number of reflections read. Details of the header information
of the output MTZ file are then given. The output continues with details
from the other input MTZ data files again including the numbers of
reflections read. A summary table then gives details of the following
items:
 
 
 * Total number of reflections read in
 
 * Number of reflections omitted because of sigma(F) values of zero.
 
 * The number of reflections for which there are multiple measurements.
 
 * The number of merged reflections written to the output file.
 
 
 
ERROR MESSAGES
 
a) Errors in the control data
 
   **A MINIMUM OF TWO INPUT FILES MUST BE SPECIFIED**
 
b) Errors during the running of the processing of the MTZ files
 
   **NO. OF COLUMNS MISMATCH BETWEEN FILES**
   (All input files must have identical structures)
 
   **MAXIMUM OF n REFLECTIONS EXCEEDED**
   (n indicates the current maximum no. of reflections which can currently
   be handled by the program e.g. 50000)
 
   **INDICES OUT OF RANGE -127 TO 127, HKL = h k l **
   (h k l are the indices of the offending reflection)
 
   **NUMBER OF COLUMNS INVALID FOR A DIFFLAUE O/P FILE**
   (DIFFLAUE output files should have 8, 9 or 10 columns)
 
 
c) Other MTZ file handling errors
 
   Other error messages may be produced by the MTZ file handling routines.
 
 
 
PROGRAM FUNCTION
 
The program DIFFLMRG is used to merge data from a number of DIFFLAUE output
MTZ reflection data files. The data are also sorted on h, k and l. For
reflections with more than one entry, weighted averages are taken for the
FL1, SIGL1, FL2 and SIGL2 columns. For the phase and weight columns (if
present), the first values encountered are taken and no averaging is done.
The program assumes that the same columns in the same order are present in
the all of the input files and that the columns are those expected from
DIFFLAUE. The program has a number of reflections limit built in (50000 in
the original implementation).
 
 
REFERENCES
 
None.
 
 
EXAMPLES
 
Example of the control data for merging 3 DIFFLAUE output files.
 
 
3
MERGED DATA SETS A26, A27 and A30