write_x: Write atomic coordinates to a file.
In crone: Structural Crystallography in 1d

Description Usage Arguments Value Examples

Function to export all information concerning a given structure to a so-called coordinates file of type *_x.dat.

1	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 read_x. The list names correspond to different object types:

a. Real numeric. The size of the unit cell.
SG. Character string. Space group symbol; either "P1" or "P-1"
x0. Vector of real numerics indicating the expanded atomic positions in the unit cell.
Z. Vector of integers indicating the expanded atomic numbers for all atoms in the unit cell.
B. Vector of real numerics indicating the expanded B factors for all atoms in the unit cell.
occ. Vector of real numerics indicating the expanded occupancies for all atoms in the unit cell.

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)