load_structure: Load 1D structure data in workspace.

In jfoadi/crone: Structural Crystallography in 1d

Load 1D structure data in workspace.

Description

Function to load data from one of the many 1D structures available within the crone package.

Usage

load_structure(sname = NULL)

Arguments

sname

A character string. Name of the structure whose data are to be loaded in the workspace. It can be one of: beryllium_fluoride carbon_dioxide cyanate nitronium thiocyanate xenon_difluoride pinkerton2015 Default is NULL, in which case the function returns a list of all structures available.

Value

A named list with the following elements:

• a Real numeric. Unit cell length in angstroms.

• SG 2-letters character string. There are only two symmetries possible when working within 1D crystallography, P1 (no symmetry) and P-1 (inversion through the origin). SG can be 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.

Examples

# Load thiocyanate data
sdata <- load_structure("thiocyanate")
print(sdata)

# Default returns all names of structures included
load_structure()

jfoadi/crone documentation built on Sept. 10, 2022, 4:34 p.m.