LAUELAM - SPLIT LAUE DATA INTO LAMBDA BINS

INTRODUCTION

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

Data Card 1

TITLE

Title for the output MTZ file containing the wavelength batched data (max of 70 characters)

Data Card 2

A B C ALPHA BETA GAMMA

The cell dimensions in Angstroms and degrees for the output MTZ file.

Data Card 3

NSPGRP NRANGE ISER SCALIN

NSPGRP is the space group number. The symmetry positions for this space group are read from the CCP4 symmetry operators file and the corresponding point group symmetry matrices are read from the CCP4 point groups file.

NRANGE is the number of separate ranges of wavelength for which wavelength bins are to be defined. (1 to 3)

ISER is the serial number for the first batch of reflections in the output MTZ file. Batches are numbered sequentially from ISER upwards.

SCALIN is a scale factor to be applied to the input Laue data. The default value is 1.0. If there are input Laue intensities or standard deviations greater than 32767, then a scale factor less than 1.0 should be input to scale these down to be less than 32767.

Data Card 4

BMINL BMAXL BINS

BMINL, BMAXL are the minimum and maximum Lambda values (in Angstroms) for the range. If only one range was requested, then zero values may be given and the values will be set to the minimum and maximum lambda values present in the input Laue data file.

BINS may either given as the width of the Lambda bins to be used in the wavelength batching (a value in Angstroms less than 1.0) or as the number of bins (a value greater than 1). The total number of bins for all the ranges must not exceed 100.

INPUT AND OUTPUT FILES

The input files are:

1. The control data file

2. The Laue Data input reflection file. This is a card image file with one reflection per record giving the items H K L LAMBDA THETA I SIGI. See program documentation for further details. The data are unmerged and need be in no particular order.

1. A reflection data file in multirecord MTZ format containing the wavelength batched Laue data in a form suitable (after sorting) for input to ROTAVATA/AGROVATA. The output data items are H K L M/ISYM BATCH I SIGI.

RUNNING THE PROGRAM

Use the command 'laue lauelam'

Parameters:

DATA

The control data file.

LAUEHKL

The input Laue data file. (type=.afout)

HKLOUT

The output MTZ reflection data file containing the wavelength batched reflection data.

NOTES

None.

PRINTER OUTPUT

The printer output starts with details of the input control data, the symmetry matrices and the header of the output MTZ file.

Details are then given of the number of bins to be used for each wavelength range, the number of reflections read from the Laue input data file, the minimum and maximum wavelength values found and the maximum number of batches which will be output. The number of reflections written to the output file and the number of reflections rejected as being outside the wavelength ranges are then printed. A summary is then given showing the batches output with their serial numbers, numbers of reflections and wavelength ranges. Finally, a table is printed showing the numbers of overlapping reflections between each of the pairs of batches.

ERROR MESSAGES

1. General syntax error in the control data

   **SYNTAX ERROR IN FIELD n **
   text
   

2. Errors in the control data

   **MAXIMUM OF n RANGES ALLOWED**

   **LAMBDA RANGE LIMITS MUST BE IN INCREASING POSITIVE VALUES OF LAMBDA**: blmin1 blmax1 blmin2 blmax2 blmin3 blmax3

   **BINS PARAMETER MUST BE GREATER THAN 0, BINS = x FOR RANGE y **

3. Error in the number of bins

   **MAXIMUM OF n BINS ALLOWED**

4. Other MTZ file handling errors

   Other error messages may be produced by the MTZ file handling routines.

PROGRAM FUNCTION

The program LAUELAM reads an input file Laue data and writes it to an output multirecord MTZ file with the reflection data split into batches by wavelength. The file produced is suitable (after sorting on H K L M/ISYM and BATCH) for input to the programs ROTAVATA and AGROVATA so that these programs may be used to perform an internal wavelength normalisation on the data collected using the Laue method. There must be sufficient reflections with measurements made at different wavelengths for the method to work.

The Laue reflection data are read to determine the minimum and maximum wavelengths present and the number of output batches required is calculated from the user defined wavelength ranges and bin parameters. The Laue data are then read again and for each reflection the indices are converted to the unique set, the symmetry number is calculated, a batch number is assigned and the reflection is written to the output file. A batch title is only output when the first reflection for a given batch is found so that batches with no reflections are omitted from the output file. The batch titles are supplied by the program and are of the form 'WAVELENGTH BATCH xx.xxx TO xx.xxx'. The reflection data are collected and sorted and, provided there are less than 50000 reflections, an analysis is performed of the numbers of reflections overlapping between each pair of batches.

REFERENCES

None.

EXAMPLES

Example of the control data for preparing a set of wavelength batched data.

PEA LECTIN LAUE WAVELENGTH BATCHED DATA
50.8 61.6 137.4 90 90 90
19  2  1001  0.5
0.45 0.92 2
0.925 2.592 0.25