3.9. Constraints¶

The Parameter Interfaces section already covers how parameters can be constrained to lower and upper bounds by defining a suitable range. In addition to this, advanced inequality constraints can be introduced through the rich comparison operators <, <=, >, >= between any two parameters, This allows to effectively reduce the relevant search space of an optimization problem. Any comparison involving a Parameter will be automatically understood as a constraint:

>>> params = LennardJonesParameters()
>>> constraints = [params[1] < 0.5*params[0], 2 < params[1]+5]
>>> o = Optimization(jobcol, dataset, params, optimizer, constraints=constraints)
>>> o.optimize()

A defined list of constraints can be passed to the Optimization through the respective argument. Throughout the optimization, all new candidate solutions will be checked against the provided definition and discarded whenever any of the constraints is violated.

The following should be considered when defining constraints:

• Constraints that include parameters which are not part of the active subset will automatically be ignored
• Numerical operators such as +, -, *, / are possible within a definition: p[0] >= p[1]+2
• Multiple numerical operators are not possible, e.g.: p[0] >= 2*p[1]+2, 2*p[0] >= p[1]+2
• Operators that compare to constant scalars p[0] > 2 can be defined, but are discouraged: use the Parameter.range attribute instead
• The == operator is not interpreted as a constraint (it checks if two parameters are the same).
• The parameter can not be used as a denominator: 2/p[0] >= p[2]