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Load 1D structure data in workspace.

load_structure.Rd

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)
#> $a
#> [1] 4.969
#> 
#> $SG
#> [1] "P1"
#> 
#> $x0
#> [1] 1.000 2.813 3.969
#> 
#> $Z
#> [1] 16  6  7
#> 
#> $B
#> [1]  5.000 13.333 11.429
#> 
#> $occ
#> [1] 1 1 1
#> 

# Default returns all names of structures included
load_structure()
#> 
#> 1D structures available for loading:
#> 
#>    beryllium_fluoride
#>    carbon_dioxide
#>    cyanate
#>    nitronium
#>    thiocyanate
#>    xenon_difluoride
#>    pinkerton2015
#> Please use an appropriate name - e.g. load_structure("cyanate")