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Next: Example: A Crystallographic Reflection Up: Reflection Files Previous: Reflection Files

Syntax

WRITe
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 ${P}_{1}$ 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 $F_{obs}$ and $F_{calc}$), 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 ($h,k,l$) 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 $F_{calc}$ amplitude and phase (default: 0).
FOBS=$<$real$>$
specifies $F_{obs}$ amplitude.
FOM=$<$real$>$
specifies figure of merit $m({\vec h})$ (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 $F_{calc}$ prior to evaluation of crystallograhic target functions, residuals, or correlation coefficients. It is not, however, automatically added to $F_{calc}$ when performing a XREFin DO operation (Section 13.5) (default: 0).
PHASe=$<$real$>$
specifies “observed" phase $\phi_{calc}({\vec h})$.
SIGMa=$<$real$>$
specifies the $\sigma$ 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).
WEIGht=$<$real$>$
specifies the weight $W_{\vec h}$ (default: 1).
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Xplor-NIH 2024-09-13