check_merged_reflections_validity: Validity and compatibility of a cry object of class...

In cry: Statistics for Structural Crystallography

Validity and compatibility of a cry object of class 'merged_reflections'

Description

An object of class 'merged_reflections' is a named list of length 4:

ruc

An object of class "rec_unit_cell".

csym

An object of class "cryst_symm".

records

A data frame containing the data.

dtypes

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".

Usage

check_merged_reflections_validity(x, message = FALSE)

Arguments

x	Object of class 'merged_reflections'.
message	A logical variable. If TRUE, the function prints a message on the errors, if any.

Value

ans A logical value. TRUE means that the input is a valid object of class'merged_reflections'.

Examples

# 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)

cry documentation built on Oct. 10, 2022, 9:06 a.m.