S3 generic to create merged_reflections objects

The merged_reflections object can be created starting from specific objects, files, etc.

Usage

create_merged_reflections(ruc, ...)

Arguments

ruc

An object used to select a method.

...

Further arguments passed to or from other methods.

Value

mrefs An object of class "merged_reflections". It is a named list of length 4 whose names are:

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).

Examples

# Create a default merged_reflections object (no arguments)
mrefs <- create_merged_reflections()
print(mrefs)
#> This is an object of class 'merged_reflections'
#> 
#> Its unit cell has sides:
#>       10.000 ,     10.000 ,     10.000    angstroms.
#> And angles:
#>       90.000 ,     90.000 ,     90.000    degrees.
#> 
#> Its symmetry is represented by space group: P 2 3.
#> These are the first few data lines:
#> 
#>     H  K  L         S
#> 1   0  0 -2 0.2000000
#> 2  -1 -1 -1 0.1732051
#> 3   0 -1 -1 0.1414214
#> 4   1 -1 -1 0.1732051
#> 5  -1  0 -1 0.1414214
#> 6   0  0 -1 0.1000000
#> 7   1  0 -1 0.1414214
#> 8  -1  1 -1 0.1732051
#> 9   0  1 -1 0.1414214
#> 10  1  1 -1 0.1732051

# Create merged_reflections object from symmetry
csym <- cryst_symm("P 3")
mrefs <- create_merged_reflections(csym=csym)
print(mrefs)
#> This is an object of class 'merged_reflections'
#> 
#> Its unit cell has sides:
#>       10.000 ,     10.000 ,     15.000    angstroms.
#> And angles:
#>       90.000 ,     90.000 ,    120.000    degrees.
#> 
#> Its symmetry is represented by space group: P 3.
#> These are the first few data lines:
#> 
#>     H  K  L         S
#> 1   0 -1 -2 0.1763834
#> 2   1 -1 -2 0.1763834
#> 3  -1  0 -2 0.1763834
#> 4   0  0 -2 0.1333333
#> 5   1  0 -2 0.1763834
#> 6  -1  1 -2 0.1763834
#> 7   0  1 -2 0.1763834
#> 8   0 -1 -1 0.1333333
#> 9   1 -1 -1 0.1333333
#> 10 -1  0 -1 0.1333333