Calculation of approximate mean assymetry factors from flipping
ratios Can be used for acentric structures.
Description:
-
SORASY calculates the assymetry factors from a set of flipping
ratio measurements which have been sorted by ARRNGE. The program assumes
that there is a unique magnetisation direction which by default is parallel
to the Z axis of the diffractometer which is the polarisation direction.
The factors for equivalent reflections are averaged, after correction for
polarisation and weighted according to their esd's.
Input:
-
The crystal data file, which must contain:
-
S cards
giving the symmetry.
A
C card
with the cell dimensions.
Additionally:
- A
P card
giving the polarisation
D cards
giving the crystal orientation,
- an optional D LAM2 card giving the half wavelength contamination
as a fraction of the full wavelength intensity.
The P and
D cards
can be copied from the file dcards.cry written by D3OP97
-
I cards
which should be the same as those used for ARRNGE but can
- include the extra words OUTP GAMA, MAGD, X, Y, Z, PHI
A file of sorted flipping ratios as written by ARRNGE. Default
extension .arr
Output:
-
A listing file sorasy.lis which reports what as read from the crystal data
file and gives the calculated asymetry factors for each set of equivalent
reflections.
Notes:
-
If M~N he angular correction is only approximate so the mean values should
not be used in further processing anless a symmetry axis is closely // z.
For M<<N the averaging is valid and so is the extinction correction.
Running the program:
-
On running the program the user is asked for the name of the crystal data
file, then whether output of \$\gamma 's\$ and/or magnetic structure factors
Calls:
- ARRHED
ASK
CENTRE
CLOFIL
FCALC
FILNOM
GMEQ
ICDFMT
INDFIX
INPUAR
INPUTI
ISPABS
JGMEQ
LATABS
LENG
LERCHK
NEWLIN
NOPFIL
ORTHO
PREFIN
SAYS
SCALPR
SETABS
SETDC
SETFC
SETPOL
SORTX
STATIS
UNIVEC
VCTMOD
WTMEAN
Common blocks used:
-
- /ABSDAT/ to use AMU
- /DGEOM/ to use UM
- /IOUNIT/ to use LPT IPLO LUNI
- /POLDA/ to use POLUP POLDW POLND
- /REFS/ to use LL SCALE INC II FF ITEMS
- /SCRACH/ to use all members
*** SORASY Updated by PJB C4.12 October 2008 to read and write data header***
Classification:
Data Collection and Reduction . . . . . . . Main Program
P. Jane Brown
Institut Laue Langevin,
Grenoble, FRANCE