Description Usage Arguments Value Examples

Function to put any group consisting of cell size a, space group SG,
atom coordinates x0, atomic numbers Z, atomic B factors B and atomic
occupancies occ, into a named list with 6 fields. This is then used
as standard input/output format throughout the *crone* package.

1 | ```
standardise_sdata(a, SG, x0, Z, B, occ)
``` |

`a` |
Real numeric. Unit cell length in angstroms. |

`SG` |
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. |

A named list with the following elements:

a. Real numeric. Unit cell length in angstroms.

SG. 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 7 8 9 |

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