Module mass

Functions

3D list of floats, float centre_of_mass(pos=None, elements=None, verbosity=1)
Calculate and return the centre of mass for the given atomic coordinates.

Variables

__package__ = 'lib.structure'

Imports: float64, zeros, warn, periodic_table, RelaxError, RelaxWarning

Function Details

centre_of_mass(pos=None, elements=None, verbosity=1)

Calculate and return the centre of mass for the given atomic coordinates.

Parameters:

• pos (list of lists of float) - The list of atomic coordinates.
• elements (list of str) - The list of elements corresponding to the atoms.
• verbosity (int) - The amount of text to print out. 0 results in no printouts, 1 the full amount.

Returns: 3D list of floats, float

The centre of mass vector and the mass.