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| SORTRF | Option | Code | Arg | Def | |
| sorting order |
|
|
slow/med/fast indices |
hkl
|
|
| sorting type |
|
|
1
-high
0
+high
index |
||
as
1with
Friedels adjacent |
|||||
as
1with
|h|=|k|=|l| groups |
|||||
| equivalent hkl data |
nav
|
do not average equivalent hkl | |||
|
cluster equivalent hkl | ||||
|
|
1
standard average |
|||
Fisher test average |
|||||
| rcode threshold |
|
|
rcode=2 if
Y>Y |
r=0
|
|
| prior rcode values |
|
do not use input rcodes |
use
|
||
| culling for average 1 |
ncull
|
no culling | |||
|
|
cull Y if |Y-Y|>
Y |
3
|
||
| Friedel independence [a] |
|
pack pairs in single packet [b] | |||
|
keep pairs as separate reflns [c] | ||||
| averaged coefficients [d] |
|
average I and
I |
|||
|
average
and
|
||||
|
average
and
|
||||
| print output data |
print
|
|
print
problem hkl's |
25
|
|
|
|
print
hkl |
|||
|
do not print | ||||
| print observations |
|
|
print
100
|
||
's for
average 2 |
|
|
1
Poisson |
||
| if hypothesis true |
equivalents |
||||
maximum |
|||||
's for
average 2 |
|
|
Poisson |
||
| if hypothesis is false |
equivalents |
||||
3
maximum |
|||||
reject reflection |
|||||
| dataset number |
|
|
1
|
||
|
[a] Friedel related data is treated as non-equivalent data if one of these options is entered. Otherwise, Friedel pairs are considered to be symmetrically equivalent. [b] Correct option if Friedel data is to be
used in CRYLSQ for an
[c] Correct option if Friedel data is to be used in LSLS for a twinop refinement. [d] Only the specified coefficient type is
merged. Other coefficients on the input bdf are
not averaged, unless on a
merge line. If
the specified coefficient is not present on the
bdf, the coefficients I,
| |||||
| label | 1 | character information added to the logical
record
lrlabl:
of the bdf |
| merge | 1- | ident numbers of items input on the bdf to be averaged (max 30) | only selected irel, f2rel or frel |