This represents scaled and merged x-ray data from one crystal.
merged_reflections(ruc = NULL, csym = NULL, records = NULL, dtypes = NULL)
An object of class "rec_unit_cell" (which represents a reciprocal unit cell).
An object of class "cryst_symm" (which represents a crystallographic symmetry group).
A data frame containing all reflections coming from the x-ray data collection on the crystal. This data frame must include at least the three Miller indices, H, K, L (of dtype "H").
A character vector whose length is the same as the number of columns in 'records'. One character (a capital letter) is associated with each type of data. For example, a Miller index is of dtype "H"; a structure amplitude is of dtype "F"; an anomalous difference is of dtype "D"; etc (see details later).
If the constructor is used without arguments, the default object created will be create reflections for a cubic crystal with cell of side 10 angstroms, and symmetry P 2 3, up to 5 angstroms resolution. The only available columns will be of dtype "H", named H, K, L (the Miller indices), and of dtype "S", inverse resoluton, named S.
The possible dtypes are:
Inverse resolution (1/angstroms)
Amplitude of a structure factor
Standard deviation of J, F, D
Amplitude associated with a Friedel pair (F(+), F(-))
Standard deviation of G
Intensity associated with G (I(+), I(-))
Standard deviation of K
Amplitude of the normalised structure factors
Phase angle (in degrees)
Weight of some sort
Phase probability coefficients (Hendrickson-Lattman)
Batch number (from raw data)
Any other integer
Any other real
More values can become available in a future release.
An object of class "merged_reflections". It is a named list of length 4 whose names are:
An object of class "rec_unit_cell".
An object of class "cryst_symm".
A data frame containing the data.
A character vector containing the type of data (Miller indices, structure factors, etc).
# Create an orthorombic (default) cell uc <- unit_cell(10,30,15) # Create the related reciprocal cell ruc <- create_rec_unit_cell(uc) # Create symmetry (P n c 2) csym <- cryst_symm(30) # Create a few records (these include syst. absences) records <- expand.grid(H=-2:2,K=-2:2,L=-2:2) print(length(records[,1])) # dtypes are all H dtypes <- c("H","H","H") # Create merged_reflections object with H, K, L # Systematic absences have been eliminated mrefs <- merged_reflections(ruc,csym,records,dtypes) print(length(mrefs$records[,1]))
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