CROSSEC (CCP4: Supported Program)
- interpolate X-ray cross sections and compute anomalous scattering factors
CROSSEC interpolates X-ray cross sections and computes anomalous scattering
factors. f' and f'' values are derived for a given atom type at given
wavelengths. These are important for data collection and analysis
with heavy atoms.
Three contributions to f' are listed separately in the output (VERBose option):
- Photoelectric contribution
- Term dependent on the total energy of the atom (reference )
- Term dependent on the X-ray energy (reference )
The output is marked up for plotting with
The cross section file has a number of orbitals for each atom from
atomic number 3-98. The first MX records (MX=5 for this
cross-section file and is set in the program for each orbital) will
have cross sections at MX values of energy from about 1 to 80 keV
approximately equally spaced in log(energy). The next five records
will be cross sections at energies selected by the Gauss integration
scheme. If the function type is 0 (IF=0) (reference ) a sixth value is read in
for an energy of 1.001*(binding energy). If the X-ray energy is less
than the binding energy, FUNCTION SIGMA3 will be used (reference ).
If An X-ray energy is very close to one of the energies
used in the Gauss integration an `anomalous' anomalous scattering
factor may result. There is no easy way out of this problem. A
suggested way is to compute several values at nearby energies
and draw a smooth curve. This method should work provided
the points do not pass through an edge.
The data file is read from logical name CROSSECDATA (defaulting to
The ATOM keyword is compulsory. You must also specify a set of
wavelengths using the NWAV keyword and/or the CWAV keyword.
Any number of NWAV and CWAV keywords may be given, but there is
currently a maximum of 1000 on the total number of wavelengths
allowed. All other keywords are optional. The possible keywords are:
Atomic symbol for the element of interest (case-insensitive).
NWAV <nwav> <wav_1> .... <wav_nwav>
Number <nwav> of wavelengths to be given, followed
by a list of the wavelengths themselves (in Angstroms).
CWAV <nwav> <centre> <step>
CWAV is a more compact way of specifying a series of regularly
spaced wavelengths than NWAV. This keyword specifies
<nwav> wavelengths centred on <centre> (in Angstroms)
and separated by <step> (in Angstroms). This may be useful
if you want to look at a series of wavelengths on either side of
Interpolation in the data file is governed by the NORD value as
Interpolation is by fitting three closest points to a quadratic.
- 1,2,3 etc.
Use Aitken's interpolation method with NORD the interpolation order.
2 is probably the best value to use.
Verbose output. The default is to only produce the final table (which
can be viewed with XLOGGRAPH).
End input and run.
Unix example script found in $CEXAM/unix/runnable/
VMS example script found in $CEXAM/vms/
Don Cromer, LANL.
Don T. Cromer. `Calculation of Anomalous Scattering Factors at Arbitrary
Wavelengths', J. Applied Cryst. 16 437-8 (1983)
Cromer and Liberman. J. Chem. Phys. 53 1891-1898 (1970)
Jensen. Physics Letters 74A 41-44 (1979)
Cromer and Liberman Acta Cryst. A37 267-268 (1981)
Henke, Gullikson and Davis, Atomic Data and Nuclear Data Tables Vol. 54 No.2
Note however that they are not given in fine intervals. This is only
important in the immediate region of an absorption edge where they
change quickly. In any case near edge features mean that any values
of f' or f'' for an isolated atom in this region could be unreliable
as they depend on the environment of the atom.
Alain Soyer, J.Appl.Cryst. 28 244 (1995).
The program Fhkl can plot values from the Henke et al and Cromer et al
methods, though it is designed for other purposes.
D. Waasmaier and A. Kirfel, `New Analytical Scattering Factor
Functions for Free Atoms and Ions', Acta Cryst. A51 (1995).
FTP Uni Wuerzburg