EEMOption

class EEMOption(chargeNeutrality=False)

Constructor of the option.

Parameters:

chargeNeutrality (bool) – Whether or not charge neutrality should be enforced.

classmethod getAllParameterNames()

Return the names of all used parameters as a list.

getAllParameters()

Return all parameters of this potential and their current values as a <parameterName / parameterValue> dictionary.

static getDefaults()

Get the default parameters of this potential and return them in form of a dictionary of <parameter name, default value> key-value pairs.

getParameter(parameterName)

Get the current value of the parameter parameterName.

setParameter(parameterName, value)

Set the parameter parameterName to the given value.

Parameters:

• parameterName (str) – The name of the parameter that will be modified.

• value – The new value that will be assigned to the parameter parameterName.