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REFLection { write-reflection-statement } END
is invoked as an xrefin statement.
write-reflection-statement:==
OUTPut=filename
is an output file (default: OUTPUT).
xrefin-property
specifies xrefin properties (see
Section 13.5) to be written to output file.
REFLection
{ xrefin-reflection-statement } END
is invoked as an xrefin statement.
It is important to specify the maximum expected allocation for
reflections (NREFlection statement) before starting to read the
reflections. Expansion of the reflections to is not
required. Therefore, only the
set of unique reflections should be read.
To merge two data
sets or to merge different information (such as and
), the two reflection files should be read with
separate
reflection statements.
Overlapping information
that is specified in the most recent reflection
statement will replace information that was already present
in the
specified Miller indices.
xrefin-reflection-statement:==
INDEx
integer integer integer
{ reflection-property }
specifies the Miller () indices for the current reflection.
The reflection-properties comprise all information
provided for this reflection. The input line echo is
automatically turned off, except for the first INDEx statement.
RESEt
erases the current reflection database.
reflection-property:==
FCALc
real real specifies
amplitude and phase (default: 0).
FOBS=real
specifies amplitude.
FOM=real
specifies
figure of merit (default: -1.0).
FPARtial=real=real
specifies
“partial" structure factor. Note that
the partial structure factor is zero by default.
It is always added to prior to
evaluation of crystallograhic target functions,
residuals, or correlation coefficients. It is not,
however, automatically added to
when performing a XREFin DO operation (Section
13.5) (default: 0).
PHASe=real
specifies “observed" phase
.
SIGMa=real
specifies the value
(default: 1).
TEST=integer
is used to partition the data into
a working set and a test set for cross-validation
(see Chapter 17) (default: 0).