read_x: Read unit cell content (atom and coordinates).

Description Usage Arguments Value Examples

View source: R/io.R

Description

Read unit cell length, space group, atom coordinates and all other parameters from a coordinate file.

Usage

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read_x(filename)

Arguments

filename

A character string. Existing file that includes all structural information. The file name in general has the form "[prefix]_x.dat".

Value

A named list with the following elements:

Examples

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datadir <- system.file("extdata",package="crone")
filename <- file.path(datadir,"carbon_dioxide_x.dat")
sdata <- read_x(filename)
print(names(sdata))
print(sdata)

crone documentation built on Aug. 24, 2019, 5:03 p.m.