PROGRAM ARRNGE

To group together equivalent reflections and give some statistics
on their degree of equivalence, indices may be submultiples of integers.

Description:

Arranges data items according to their indices and the symmetry given by the crystal data. Averages of repeated measurements of the same reflection, and of groups of equivalent reflections are made.

DTYP = 0 user supplied subroutine QARRIN to read the data
DTYP = 1 D3 polarised neutron ratios as given by D3OP99

Data read: NUMOR,K,(ANG(I),I=1,3),R,DR
FORMAT (4I5,3F8.2,2F10.6)4I5,24X,2F1.6

DTYP = 2 COLL5 1 card output
DTYP = 3 COLL5 2 card output

Data read for 2 and 3:NUMOR,K,Fsqr,Dfsqr,(ANG(I),I=1,4)
FORMAT (I6,3I4,2F10.2,4F8.2)

DTYP = 4 RACER floating format output

Data read: NUMOR,H,INT,dINT,(ANG(I),I=1,4)
FORMAT (I6,3F6.2,I8,I4,4F8.2)

DTYP = 5 SXD format output including wave-length and path length

Data read: NUMOR,H,Fsqr,DFsqr,Lambda,path
FORMAT (I8,3F8.2,4F10.4)

DTYP = 6 LLB format (floating indices)

Data read: NUMOR,H,Fsqr,Dfsqr,(ANG(I),I=1,4)
FORMAT (I4,3F6.2,2F10.4,4F8.3)

DTYP = 7 D3 Integrated intensities (ext .ROC)

Data read: NUMOR,H,Fsqr,Dfsqr,(ANG(I),I=1,4)
FORMAT (I6,3F6.2,2F10.2,4F8.2)

DTYP = 8 COLL5 floating format (1 card ext .COL)

Data read: NUMOR,H,Fsqr,Dfsqr,(ANG(I),I=1,4)
FORMAT (I6,3F7.3,2F10.4,4F8.2)

Input:

The crystal data file must contain:

Symmetry information on S cards
I cards which select the different options. The words on I cards which are recognised are: DTYP,MULH,MULK,MULL,MULP,PRIN,REJ,RNUM,WGHT
DTYP is mandatory and the number which follows indicates the format of the data to be arranged
All the other words are optional:
ANGL if given and >= 1 read and store three diffractometer angles
Any or all of MULH, MULK and MULL each followed by the number by which

the corresponding index h,k,or \$\ell\$ should be multiplied to obtain an integer.

MULP is followed by the number by which all indices have been

multiplied in COLL5. If MULP is absent it is assumed that there was no multiplication.

PRIN if given and followed by a negative number unique reflections

are not listed on the printed output. Otherwise all reflections are printed.

REJ if given and followed by the value 1 a list of reflections to

be rejected is expected.

RNUM if given and followed by the value 1 the record numbers will

be stored with the reflections in the output file as well as in the listing file.

WGHT The number which follows selects the weighting scheme

= 0 (default) Unit weights for individual measurements, and

the mean of equivalents weighted according to their esd's.

= 1 Statisitical weights used for individual measurements, and

esd's used for weighting for mean of equivalents.

= 2 Unit weights used throughout.

A data file of the type indicated by DTYP above. Its default extension is .fli for DTYP 1, .col for DTYP 4, .sxd for DTYP 5, .psi for DTYP 6 .roc for DTYP 7, .fsq for DTYP 8 otherwise .dat.
If REJ=1 a file containing the record numbers of reflections to be rejected. The numbers must be in increasing order except that a negative number means reject all reflections with record numbers between the previous positive number given and that whose record number is the absolute value just read (inclusive). The default extension for this file-name is .rej

Output:

A listing file: arrnge.lis which reports how the crystal data file was interpreted and lists the data which have been arranged. In this output all reflections equivalent to one another are grouped together and averaged.
Within the groups multiple measurements of the same reflection are placed together. These are arranged with h changing most rapidly, k next and l most slowly.
The esd's of the means are calculated both from the esd's of the values being averaged, and from the weighted deviations of these values from the mean. The larger of the two values is printed and used for further calculation.
Some statistics on the degree of equivalence between supposedly equivalent measurements are also given in the listing file and on the terminal.
A file with extension .arr destined to be read by further processing programs contains all the data arranged as above but with no averaging. These data can subsequently be read by function INPUAR or equivalent code. One call to INPUAR fills in the COMMON /REFS/ with all the data for one group of equivalent reflections. (COMMON /REFS/K(3,2),LL(48,2),R(500,2),SCALE(2),INC,II,FF(3,2) )
The final index IS in REFS is to enable data to be read from more than one source, for merging etc. LL(I,IS) contains the number of entries in R for the Ith reflection in the group. The entries in R for each reflection are:

II+1 to II+3 : its indices hkl
II+4 to II+LL: groups of "value" "esd" ("other data")

or groups of "record number" "value" "esd" ("other data") if RNUM 1 was given.

II starts at 1 for the first reflection in the group and should be incremented by LL(I,IS)+2 after obtaining each subgroup I of data (the extra two slots provide space in which to store the means of repeated measurements). If LL(J+1,IS)=3 the Jth reflection is the last in the group and the next three entries in R are the indices hkl with which to label the group of equivalents. See subroutine STATIS for an example of using the data stored in REFS.

Notes:

SORGAM reads and processes .arr files containing polarised neutron data
ABSMSF reads and processes .arr files containing integrated intensity

measurements, applying absorption corrections if required.

AVEXAR reads .arr files calculates extinction parameters and possibly

path-lengths treating equivalent relections independently. It also applies absorption corrections if required.

Running the program:

On running the program the user is asked for the name of the crystal data file, then if REJ=1, for the file containing the rejection list.
The names of one or more data files of the type specified by DTYP are then given interactively. After the last file has been read the program reports the number of records sorted, and asks for a name for the output file of sorted data.

Calls:

AINOUT ARPRIN ARREAD ASUNIT CENTRE ERRMES GMREV GMZER IICD3 INDFIX INPUTI JFIX MESS NEWLIN NOPFIL OPSYM PREFIN REJECT ROTSYM SYMOP SYMUNI WTMEAN

Common blocks used:

/ARRDAT/ to use INC NREF IBUF NUMVAL ICHNGE

/IOUNIT/ to use LPT ITO LUNI

/NSYM/ to use NOPC

/SCRACH/ to use all members

*** ARRNGE updated by PJB C4.3 October 2007 ***

Data Collection and Reduction . . . . . . . Main Program

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P. Jane Brown

Institut Laue Langevin,
Grenoble, FRANCE