Load an XDS_ASCII file.
readXDS_ASCII.RdFunction to load XDS_ASCII.HKL files into a named list with three components called processing_info, header and reflections (see details further down).
Arguments
- filename
A character string. The path to a valid XDS ASCII file.
- message
A logical variable. If TRUE (default) the function prints a message highlighting what is included in the xds header. If
filenameis not a valid XDS ascii file, the function returns `NULL` and prints out a warning message.
Details
This function reads in all data from an XDS_ASCII data file and organises them into a named list. The list's name are:
- processing_info
This list component includes three logical variables, MERGE, FRIEDEL and PROFILE. Their TRUE/FALSE value reflect features of the XDS_ASCII file connected with the specific processing performed to obtain the file itself (for more details see https://xds.mr.mpg.de/).
- header
This list includes several components, like for instance SPACE_GROUP_NUMBER or UNIT_CELL_CONSTANTS, which give informations on the crystal and the experiment generating the data.
- reflections
This data.frame includes the actual experimental data, i.e. the observations collected during the X-ray diffraction experiment on the crystal (or crystals). The number and type of columns can vary.
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")
ltmp <- readXDS_ASCII(filename,message=FALSE)
print(names(ltmp))
#> [1] "processing_info" "header" "reflections"
print(ltmp$reflections[1:5,])
#> H K L IOBS SIGMA.IOBS. XD YD ZD RLP PEAK CORR PSI
#> 1 0 0 -35 61.77 128.4 2094.2 664.4 6.4 0.17998 92 7 62.60
#> 2 0 0 -36 137.70 136.3 2120.2 645.5 10.3 0.18539 99 8 62.91
#> 3 0 0 -38 -29.38 153.9 2172.7 607.6 18.0 0.19628 100 -7 63.53
#> 4 0 0 -39 -23.68 158.5 2199.2 588.5 21.9 0.20176 100 -7 63.85
#> 5 0 0 -40 73.30 161.0 2226.0 569.5 25.8 0.20726 100 8 64.16