center

center(configuration, indices=<class 'NL.ComputerScienceUtilities.NLFlag._NLFlag.All'>, axes=None)

Return a copy of configuration where atoms at some indices have been centered along some axes.

Parameters:

• configuration (AtomicConfiguration) – The configuration to work on.

• indices (None | list of ints) – List of indices to center. Supplying no indices means that all indices are centered.

• axes (tuple of bools) – The axes to center along. For molecules this refer to the (x, y, z) directions. For periodic structures it refer to the three lattice directions (A, B, C).

Returns:

A configuration with atoms on indices centered along axes directions.

Return type:

AtomicConfiguration based.