Description Usage Arguments Value Examples

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

1 | ```
load_structure(sname = NULL)
``` |

`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
Default is NULL, in which case the function returns a list of all structures available. |

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.

1 2 3 4 5 6 | ```
# Load thiocyanate data
sdata <- load_structure("thiocyanate")
print(sdata)
# Default returns all names of structures included
load_structure()
``` |

jfoadi/crone documentation built on May 17, 2017, 7:19 p.m.

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