- OUTPUT[1],OUTPUT[2],...
*.par
files, output of EFLECH, must contain covariance
matrices
- Minlattice,Maxlattice
- Each one of Cubic, Hexagonal, Tetragonal, Orthorhombic, Monoclinic,
Triclinic. Defaults are Minlattice=Cubic, Maxlattice=Triclinic.
- Testlattice
- For development purposes: If you know the solution, you can check it
to be the true minimum solution. Give the needed values of
ALPHA, BETA, GAMMA, A, B, C, BASIS. In the cases of Hexagonal,
Tetragonal and Monoclinic lattice, uniqueAxis=c is assumed.
- PHASE
- If not set (which is the default), only peaks of the
*.par
-files
without PHASE=... identificator are used for indexing. If PHASE=...
is set in the *.sav
file, then only the peaks identified by
this PHASE=... are used for indexing.
- PARAM[1]=EPS1...
- Equivalent to BGMN, INDEX searches for best possible adjustment
parameters EPSi together with unit cell parameters. Due to the restricted
angular range, only EPS1 is recommended for bad adjusted measurements.
- ignore
- Introduced in level 3.3.32. Enables exclusion of pollution peaks.
For example by
ignore=5/10%
index will ignore up to 5 peaks of maximum 10% pollution content.
If not set in the control file, INDEX choses some default values
itself. Computation will stay around double the time compared
to ignore=0 (no ignore feature), and you must set ignore=0
in the control file in case you want to disable this new feature.
You may specify values different from the defaults, too. INDEX
reports about the default/used values.
- LAMBDA
- specifies a wavelength file as used by EFLECH, for example
LAMBDA=CU selects the file cu.lam for the wavelength distribution
(profile of the K alpha doublet) and cu.ano for the corresponding
anomalous dispersion.
- SYNCHROTRON
- same as LAMBDA, but switches on some specialities for synchrotron
radiation (for example EFLECH searches for narrow lines). Knows an
extended form as
SYNCHROTRON=0.079776
for specifying an ideal narrow (delta-peak) wavelength distribution
at the given wavelength in Nanometers. Then, no anomalous dispersion
may be specified.
/* Constants as to be published */
/* Additional random angular error, degree in 2 Theta */
#define ADDFEINBREIT 0.01
/* Maximum lattice constant in nm */
/* fein.peakarray[0] holds the first reflection (sorted by 1/d) */
/* therefore fein.peakarray[0].s holds the minimum measured 1/d value */
#define MAXG max(5.0,2.0/fein.peakarray[0].s)
/* If possible by the measured angular range, */
/* the pre-scan angular range must reach this 1/d value. */
/* Lattice constants (in nm) may go down to the inverse of this value */
#define MINSCANSMAX minscansmax(lattice)
static double minscansmax(LATTICE lattice){
switch(lattice){
case KUBISCH:
case HEXAGONAL:
case TETRAGONAL:
case ORTHORHOMBISCH:return 6.0;
case MONOKLIN:return 4.2;
case TRIKLIN:return 3.7;
}
}