write_x | R Documentation |
Function to export all information concerning a given structure to a so-called coordinates file of type *_x.dat.
write_x(filename, sdata)
filename |
A character string. Prefix of the output ASCII file to include all structural information. The file name will be "[Prefix]_x.dat". |
sdata |
A named list, normally obtained through the use of
function
|
This function does not return anything, but will create an ASCII file of name *_x.dat which contains all coordinates of the atoms in the structure and other type of information.
# Create an arbitrary structure in P1 a <- 23 SG <- "P1" x0 <- c(2,11,16,19) Z <- c(6,6,16,8) B <- c(13,14,5,10) occ <- c(1,1,1,1) wd <- tempdir() prfx <- file.path(wd,"test") sdata <- standardise_sdata(a,SG,x0,Z,B,occ) write_x(prfx,sdata)
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