PROGRAM ARISNP

To group together equivalent elements of polarisation matrices for
structures with non-zero propagation vectors.

Description:

Arranges elements of polarisation matrices according to their matrix indices, their reflection indices and the symmetry given by the crystal data. Averages of repeated measurements of the same matrix element for the same reflection, and of groups of equivalent such items are made.
Equivalent reflections belonging to different configuration domains are grouped adjacently but not averaged together.

range -9 to 9 indicating which component in the polarisation matrix it is.

Input:

The crystal data file must contain:

Symmetry information on S cards
A Q PROP card giving the propagation vector
I cards which select the different options. The words on I cards which are recognised are: DTYP,MULP,PRIN,REJ,RNUM,WGHT
DTYP is mandatory and the number which follows indicates the format

of the data to be arranged only 11 or 12 for SNP data
DTYP = 11 IGOR type data (rhistory crpd) ext .pol
DTYP = 12 MAD data from logfiles (rlogfile crpd) ext .pol

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.
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: arisnp.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. The overall ordering of reflections with non-integer indices is with respect to the fundamental from which they are derived and these are arranged with h changing most rapidly, k next and \$\ell\$ most slowly. Reflections derived from the same fundamental are ordered according to the label given to their propagation vector in the "star".
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 subroutine INPUAR or equivalent code. One call to INPUAR fills in the COMMON /REFS/ with all the data for one group of equivalent reflections as below

COMMON /REFS/K(3,2),JJ(48,2),LL(48,2),R(500,2),SCALE(2),INC,II, &$1;F(3,2),ITEMS

The final index IS in the vectors 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"

or groups of "record number" "value" "esd" if RNUM 1 was given. The groups also contain a number in the

ITEMS will be set to the number of items stored per reflection.

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:

A key with which to sort reflections with non-integral indices is obtained in the following steps: 1. The domain ID to which the reflection belongs is determined by adding

and subtracting the vectors of the star to find the fundamental.

2. The operator N which takes the original set of indices into the

asymmetric unit of the full group is found.

3. The domain S to which this transformed reflection belongs is determined

together with the indices h k l of the coresponding fundamental.

The reflections are then sorted on the integer keys IS,l,k,h,S,N,ID in that order. IS is 0 for fundamental reflections and 1 for satellite reflections so that these groups are sorted separately. An integer is included in the output file with each recorded set of indices indicating to which domain the reflection belongs, and the most significant sort key that changed from the previous reflection. or superstructure reflections measured in several configuration domains.
AVERPA reads and processes .arr files containing SNP data

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 to give to the output file of sorted data.

Calls:

AINOUT ARPRIN ASUNIT CENTRE ERRMES GMEQ GMREV ICDINC IICD3 INCFUN INCIND INCMUL INPUTI MESS NEWLIN NOPFIL OPSYM PLREAD PREFIN REJECT ROTSYM SYMOP SYMUNI WTMEAN

Common blocks used:

/ARRDAT/ to use NREF IBUF NUMVAL ICHNGE IS

/FRIED/ to use FRIEDL

/IOUNIT/ to use LPT ITO LUNI

/NSYM/ to use NOPC

/SATELL/ to use KSTAB NKC

/SCRACH/ to use all members

/SYMTAB/ to use MULTAB INVERS NORD

*** ARISNP corrected by PJB C4.9 May 2008 ***

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

---

SUBROUTINE ICDINC(AKSTAR)

Entries:

INDFND

INCMUL called by: ARISNP

INCFUN called by: ARISNP

INCFLO

INCIND called by: ARISNP

Calls:

ERRMES FINDCD GMADD GMEQ GMSUB INDFIX INDFLO JFIX LATABS NCFIND RDNUMS

Called by:

ARISNP

Common blocks used:

/ARRDAT/ to use INC IS

/IINFO/ to use all members

/IINFOW/ to use all members

/IOUNIT/ to use LPT

/INCDAT/ to use all members

/SATELL/ to use IPROP NKC KCENT

*** ICDINC by PJB for ARISNP Aug 86 ***

---

---

---

P. Jane Brown

Institut Laue Langevin,
Grenoble, FRANCE