Reads and output an CIF file
Usage
readsm_REFL(filename, message = FALSE)
Arguments
- filename
A character string. The path to a valid small molecule
reflection file. Typically a hkl or an fcf file.
- message
A logical variable. If TRUE (default) the function prints
a message highlighting what is included in the cif file.
Value
A named list. Each name correspond to a valid field in the fcf or hkl file.
Examples
datadir <- system.file("extdata",package="cry")
filename <- file.path(datadir,"1dei-sf.cif")
lCIF <- readsm_REFL(filename)
print(names(lCIF))
#> [1] "HEADER" "SYMM" "REFL"
print(lCIF$INTRO$CELL)
#> NULL
print(lCIF$SYMM)
#> NULL
print(lCIF$REFL)
#> NULL
