energy_data() — create a new set of objective function parameters

energy_data(copy=None, **kwargs)

This creates a new energy_data object. The object will have the default parameters. You can, however, specify any of these parameters when you create the object:

edat = energy_data(contact_shell=7.0)

Alternatively, you can set parameters in an existing object:

edat.contact_shell = 7.0

Many commands use energy_data objects. However, for convenience, the environ class also contains an energy_data object, as environ.edat. This is used as the default if you do not give an energy_data parameter, so you can set this to change the objective function used by all functions:

env = environ()
env.edat.contact_shell = 7.0

Automatic builds 2017-02-17