writeXDS_ASCII {cry}

Write data to an XDS_ASCII file.

Description

Function to write an XDS_ASCII-tye named list to a file with XDS_ASCII format (unmerged or merged).

Usage

writeXDS_ASCII(proc_info, header, reflections, filename)

Arguments

proc_info

The first component of an XDS_ASCII-type object. It includes up to three components, MERGE, FRIEDEL and PROFILE_FITTING (this last component is missing for files with merged observations, obtained with the program XSCALE).

header

The second component of an XDS_ASCII-type object. This object includes several other objects (see readXDS_ASCII).

reflections

The third component of an XDS_ASCII-type object. It contains the data (the experimental observations). See readXDS_ASCII for more details.

filename

A character string. The path to a valid XDS_ASCII file. If a file with the same name exists, it will be deleted.

Details

The XDS_ASCII-type named list includes three components, processing_info, header and reflections (see readXDS_ASCII).

Value

This function does not return any R object. It outputs an XDS_ASCII reflection file to some target location.

Examples

# Load one of the XDS ASCII files included with
# this distribution of cry
datadir <- system.file("extdata",package="cry")
filename <- file.path(datadir,"xds00_ascii.hkl")
lXDS <- readXDS_ASCII(filename)

# Change date
print(lXDS$header$DATE)
lXDS$header$DATE <- "7-Apr-2021"

# Write to a file called "new.hkl"
wd <- tempdir()
fname <- file.path(wd,"new.hkl")
writeXDS_ASCII(lXDS$processing_info,lXDS$header,
               lXDS$reflections,fname)