Description Usage Arguments Value Examples
Read unit cell length, space group, atom coordinates and all other parameters from a coordinate file.
1 | read_x(filename)
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filename |
A character string. Existing file that includes all structural information. The file name in general has the form "[prefix]_x.dat". |
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.
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