summary_coordinates.m

Prints atomic coordinate summary for a Spinach system. The function prints the user-supplied header, then a table with one row per spin containing the spin number, the isotope, the three Cartesian coordinates taken from inter.coordinates and printed to three decimal places with an explicit sign, and the spin label from comp.labels. The loop runs over all spins in the system, and the table is bracketed by rule lines. All printing goes through report.m, so the output honours the destination and the silence settings stored in the spin system object. create.m calls this function with the header 'atomic coordinates (Angstrom)' when coordinates have been supplied.

Syntax

    summary_coordinates(spin_system,header)

Parameters

    spin_system  - Spinach spin system description object

    header       - a string of text to precede the summary

Outputs

    this function prints to the console or to the user-specified
    output via report.m function

Notes

This is a service function of the Spinach kernel called from create.m; it is not normally called directly by the user.

See also

create.m, report.m, summary_couplings.m, summary_pbc.m, Kernel utilities

Version 2.13, authors: Ilya Kuprov