An object of class 'merged_reflections' is a named list of length 4:
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).
Internal consistency must be displayed between the object 'ruc' and the object 'csym' because groups of crystallographic symmetries are compatible only with certain unit cells (and, accordingly, certain reciprocal cells). It is not possible to check consistency between dtypes and the nature of data in each column of the data frame 'records', but a check about length of 'dtypes' and number of columns is possible. Therefore, the user should pay attention to the nature of his/her data. Also, merged reflection data, having to be compatible with crystal symmetry, have to display the appropriate systematic absences. Users interested in keeping systematic absences in the object, might want to look at the object of class "raw_reflections".
check_merged_reflections_validity(x, message = FALSE)
Object of class 'merged_reflections'.
A logical variable. If TRUE, the function prints a message on the errors, if any.
ans A logical value. TRUE means that the input is a valid object of class'merged_reflections'.
# Create an object of class 'merged_reflections' # (default ara data associated with a cubic cell) x <- merged_reflections() # Check its validity check_merged_reflections_validity(x) # Now change reciprocal unit cell (to triclinic) uc <- unit_cell(10,20,30,30,50,70) ruc <- create_rec_unit_cell(uc) x$ruc <- ruc # Check validity again check_merged_reflections_validity(x)
Add the following code to your website.
For more information on customizing the embed code, read Embedding Snippets.