Adds calculated structure factors to a list of hkl and observed
F's
Description:
-
Calculates the structure factors of reflections whose indices are
contained in a list. The list is also supposed to contain the observed
structure factor and its standard deviation. The calculated structure
factor will be multiplied by a scale factor read from an
L SCAL card
if one is present. The results are recorded on a file suitable for
input to other programs such as the Fourier plotting plogram FOURPL.
Input:
-
The crystal data file must contain all cards required for structure
factor calculations viz:
-
S cards
giving the symmetry
A
C card
with the cell dimensions
A cards
defining the atoms, their positions and isotropic
temperature factors
F cards
giving the scattering factors
optionally:
-
T cards
giving anisotropic temperature factors
An
L SCAL card
giving a scale factor by whuich Fcalc will be
multiplied.
A data file, default extension ".sf", containing a list of h,k,l, Fobs,
esd(Fobs) in format (3I5,2F10.4)
Output:
-
The usual listing file reporting data read from the CDF.
An output file containing the same list of reflections as the input
file but with an extra column (columns of A and B if
non-centrosymmetric) containing the (scaled) calculated
structure factor between the hkl, and the Fobs value. The file has
format (3I5,5F10.4) and is suitable for input to least squares
programs MODE 4 (centrosymmetric only), or fourier calculations DTYP 1 if
centrosymmetric DTYP 3 if non-centrosymmetric.
Running the program:
-
On running the program the user is asked for the name of the
crystal data file, the reflection data file (.sf) and is then
asked to choose the name for the output file (.sf).
Calls:
- FCALC
INDFLO
NOPFIL
ONCARD
PREFIN
SETFC
Common blocks used:
-
- /NSYM/ to use CENTRC
- /SCRACH/ to use NAMFIL
*** ADDFC documented by PJB 18-Nov-1997 ***
Classification:
Structure Factor Calculations . . . . . . . Main Program
P. Jane Brown
e-mail: brown@ill.fr
Institut Laue Langevin,
Grenoble, FRANCE