To group together equivalent reflections for structures with
non-zero propagation vectors
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.
Equivalent reflections belonging to different configuration domains
are grouped adjacently but not averaged together.
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
- = 0 user supplied subroutine QARRIN to read the data
= 1 D3 polarised neutron ratios (default extn .fli)
= 2 COLL5 1 card output
= 3 COLL5 2 card output
= 4 ADVANCE floating format output (default extn .col)
= 5 SXD output from SXDABS store lambda and pathlength
= 6 LLB format, floating indices (default extn .psi)
= 7 D3 integrated intensities 2 card output (default extn .roc)
= 8 COLL5 floating format (ext .fsq)
= 9 D3 floating format (ext .fli)
ANGL if given and >= 1 read and store three diffractometer angles
MULP is followed by the number by which all indices have been
- multiplied in COLL5. MULP should not be given unless the
multiplication option in COLL5 has been used.
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: arrinc.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 the wavelength
and pathlength if DTYP=5 and the values of psi
if DTYP 6.
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.
SORGAM reads and processes .ARR files containing polarised neutron data
ABSMSF reads and processes .ARR files containing integrated intensities
INCMSF reads and processes .ARR files containing intensities of magnetic
or superstructure reflections measured in several configuration domains.
AVEXAR can process all types of .ARR file, treating equivalent relections
as independent
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
ARREAD
ASUNIT
CENTRE
ERRMES
GMEQ
GMREV
ICDINC
IICD3
INCFUN
INCIND
INCMUL
INPUTI
MESS
NEWLIN
NOPFIL
OPSYM
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
*** ARRINC corrected by PJB Oct-1995 ***
Classification:
Data Collection and Reduction . . . . . . . Main Program
Entries:
- INDFND
- INCMUL called by: ARRINC
- INCFUN called by: ARRINC
- INCFLO
- INCIND called by: ARRINC
Calls:
- ERRMES
FINDCD
GMADD
GMEQ
GMSUB
INDFIX
INDFLO
JFIX
LATABS
NCFIND
RDNUMS
Called by:
- ARRINC
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 ARRINC Aug 86 ***
P. Jane Brown
e-mail: brown@ill.fr
Institut Laue Langevin,
Grenoble, FRANCE