To read ARRNGE files and prepare for LSQ with extinction
Description:
-
The program will read one or more of the files written by ARRNGE or ARRINC
and prepare a file for LSQ in which equivalent reflections are treated
independently so that a path-length dependent extinction correction can be
refined. It will average reflections which have been measured more
than once. If the data are intensity measurements, and
"G" cards
are
present on the crystal data file, absorption factors will be calculated and
applied. The 4 constants needed for Becker Coppens extinction
corrections are no longer calculated, since this is now done when the data
are read by RREFSA. The data are written in a form suitable for input
to the CCSL least squares programs (SFLSQ, MAGLSQ etc.).
Input:
-
The crystal data file must contain:
-
S cards
giving the symmetry
A
C card
with the cell dimensions
An
I DTYP card
describing the type of data (the same as used for
- ARRNGE) it is only used to determine whether the data are flipping
ratios or intensities and how many additional parameters such as
angles were stored by ARRNGE
D cards
describing the diffraction geometry, the wavelength and UB matrix
- may be on the arranged data file.
G cards
describing the crystal shape. These are optional and if absent no
- absorption corrections will be made and a constant path
length of 2mm will be assumed.
If the data are for a magnetic structure with non-integer indices
a
Q PROP card
giving the propagation vector is required.
Basically the same crystal data as that used with ARRNGE to produce the
input file should be used but with the addition of E, D and
G cards
. The
data input is a file written by one of the ARRNGE type programs.
Output:
-
The usual listing file reporting data read from the CDF. A file of
averaged and (possibly absorption corrected) data suitable for input to
one of the least squares programs L MODE 5 for integer indices and L MODE 8
for floating indices. This file has default extension .sf for
structure factors and .fr for flipping ratios.
Notes:
-
This program replaces the three similar programs ABSEXF, ARREXF and AVEXTR
Running the program:
-
On running the program the user is asked for the name of the crystal data,
that of the arranged data file and a possible scale factor. This latter is to
allow data on very different scales to be scaled to approximately the same
level,if no scale is gicen a scale of unity is assumed. Several data sets
may be processed in the same run.
Calls:
- ABSOUT
ARRHED
ASK
CLOFIL
DUMMY
ERRMES
FILNOM
ICDFMT
INPUAR
INPUTI
LENG
LENGT
NOPFIL
ONCARD
PREFIN
RDREAL
RDWORD
RECIP
SAYS
SETABS
SETDC
SYMOP
Common blocks used:
-
- /ABSDAT/ to use all members
- /DGEOM/ to use UM
- /IOUNIT/ to use LPT ITO IPLO LUNI
- /REFS/ to use SCALE INC ITEMS
- /SCRACH/ to use all members
*** AVEXAR updated by PJB October 2008 C4.12 Read and write headers ******
Classification:
Data Collection and Reduction . . . . . . . Main Program
Calls:
- ABSOR
GMEQ
INDFIX
WTMEAN
Called by:
- AVEXAR
Common blocks used:
-
- /DIRCOS/ to use all members
- /IOUNIT/ to use LPT
- /REFS/ to use LL SCALE INC II
- /STATS/ to use WRK2
*** PATH by PJB 10 Apr 87 ***
P. Jane Brown
Institut Laue Langevin,
Grenoble, FRANCE