LAUELAM        PROGRAM DOCUMENTATION        20/10/92
 
Title: SPLIT LAUE REFLECTION DATA INTO WAVELENGTH BATCHES - LAUELAM
 
1.   IDENTIFICATION_
 
              Program Name     : LAUELAM
 
              Program Language : FORTRAN 77
 
              Authorhip        : John W.  Campbell
 
2.   ABSTRACT_
 
     The program LAUELAM is used to prepare an  MTZ  file  containing  Laue
data split into batches by wavelength. The  file  is  in  a  form  suitable
(after sorting on H K L M/ISYM and BATCH) for input  to  ROTAVATA/AGROVATA.
Internal wavelength normalisation is then carried out using these programs.
 
3.   PROGRAM_INTERFACE
 
Input_Files
 
Unit 1      LAUE1        Input Laue data file. This is a  card  image  file
                         with one record per reflection (unmerged, unsorted
                         data) containing the items: h  k  l  lambda  theta
                         intensity    and    sig(intensity)    in    format
                         (3I5,2F10.5,2I10).
 
Unit 4      PGDATA       Point group matrices dictionary file (CCP4). 

Unit 10     SYMOP        CCP4 symmetry operators file
 
Unit 5      DATA         Control data file
 
Output_Files
 
Unit 6      PRINTER      Line printer output
 
            HKLOUT       Output reflection data  file  in  multirecord  MTZ
                         format   containing   the    wavelength    batched
                         reflection data.
 
4.   PROGRAM_STRUCTURE
 
     The basic flow of the program is controlled by  the  main  program  as
indicated in the diagram below:
.                                                                          
  Perform initialisations                                                  
  .                                                                        
  .                                                                        
  Input Control Data and open output MTZ file                              
  .                                                                        
  .                                                                        
  Read symmetry matrices from files (MSYMLB, SYMMAT)
  .                                                                        
  .                                                                        
  Read in Laue data and find minimum and maximum wavelengths               
  .                                                                        
  .                                                                        
  Calculate bin requirements                                               
  .                                                                        
  .                                                                        
  Re-read Laue data and write output file                                  
  .                                                                        
  .                                                                        
  Print batch summary                                                      
  .                                                                        
  .                                                                        
  Sort reflection data for overlap analysis (REFSRT)                       
  .                                                                        
  .                                                                        
  Print overlap analysis                                                   
.                                                                          
5.   DATA_FORMATS
 
Temporary_Files
 
none
 
Use_of_Variables.
 
The array IA is used to hold  the  reflection  data  for  the  analysis  of
reflection overlaps. Each reflection occupies two words as follows:
 
     Word 1   Packed indices 2**16*(h+128)+2**8*(k+128)+l+128
 
     Word 2   The bin number (from 1 upwards)
 
6.   BUILDING_THE_PROGRAM

The program is built from the following modules:

The main source file lauelam.for

MTZ routines plus other CCP4 libraries.