cry (version 0.5.2)

create_merged_reflections.default: Default method for generic "create_merged_reflections"

Description

This method is an alternative call to 'merged_reflections'. .

Usage

# S3 method for default
create_merged_reflections(
  ruc = NULL,
  csym = NULL,
  records = NULL,
  dtypes = NULL,
  ...
)

Value

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).

Arguments

ruc

An object of class 'rec_unit_cell'.

csym

An object of class 'cryst_symm'.

records

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").

dtypes

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).

...

Additional arguments passed to the create_merged_reflections methods.

See Also

merged_reflections

Examples

# Create merged data for a cubic (10 angstrom) unit cell
# of space group P 2 3. Data up to 5 angstroms resolution
mrefs <- create_merged_reflections()
print(mrefs)