Description Usage Arguments Value Examples

Read data from a *_h.dat-type file containing cell size, spacegroup symbol and amplitudes and/or phases of observed and/or calculated structure factors. This function loads the file data into a standardised named list for structure factors data.

1 | ```
read_h(filename)
``` |

`filename` |
A character string. Existing file that includes structure factors information. The file name in general has the form "[prefix]_h.dat". |

A named list with the following elements:

a Real numeric. Unit cell length in angstroms. Always included.

SG. Spacegroup 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". Always included.

hidx. Real numeric array. 1D unique (positive in the 1D context) Miller indices. Always included.

Fobs. Real numeric array. Amplitudes of observed structure factors. Not always included.

sigFobs. Real numeric array. Errors associated with Fobs. Not always included.

Fp. Real numeric vector. Amplitudes of the positive component of Friedel (or Bijvoet) pairs (F+). Not always included.

sigFp. Real numeric vector. Errors associated with Fp. Not always included.

Fm. Real numeric vector. Amplitudes of the negative component of Friedel (or Bijvoet) pairs (F-). Not always included.

sigFm. Real numeric vector. Errors associated with Fm. Not always included.

Phiobs. Real numeric array. Phases (in degrees) of structure factors obtained with one of the methods used for structure solution. Not always included.

Phicalc. Real numeric array. Phases (in degrees) of structure factors calculated from the correct 1D structure. They are normally used to check correctness of Phiobs. Not always included.

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