CADETProcess.fractionation.FractionationOptimizer.__call__#
- FractionationOptimizer.__call__(simulation_results, purity_required, components=None, use_total_concentration_components=True, ranking=1, obj_fun=None, n_objectives=1, bad_metrics=0, minimize=True, allow_empty_fractions=True, ignore_failed=False, return_optimization_results=False, save_results=False)#
Optimize the fractionation times with respect to purity constraints.
- Parameters:
- simulation_resultsSimulationResults
Results containing the chromatograms for fractionation.
- purity_requiredfloat or array_like
Minimum required purity for components. If is float, the same value is assumed for all components.
- componentslist
List of components to consider in the fractionation process.
- rankinglist, 1 or None, optional
Weighting factors for individual components. If 1, the same value is assumed for all components. If None, no ranking is used and the problem is solved as multi-objective. The default is 1.
- obj_funfunction, optional
Objective function used for OptimizationProblem. If COBYLA is used, must return single objective. If is None, the mass of all components is maximized.
- n_objectivesint, optional
Number of objectives returned by obj_fun. The default is 1.
- bad_metricsfloat or list of floats, optional
Values to be returned if evaluation of objective function failes. The default is 0.
- minimizebool, optional
If True, the obj_fun is assumed to return a value that is to be minimized. The default it True.
- allow_empty_fractions: bool, optional
If True, allow empty fractions. The default is True.
- ignore_failedbool, optional
Ignore failed optimization and use initial values. The default is False.
- return_optimization_resultsbool, optional
If True, return optimization results. Otherwise, return fractionation object. The default is False.
- save_resultsbool, optional
If True, save optimization results. The default is False.
- Returns:
- Fractionator or OptimizationResults
The Fractionator object with optimized cut times or the OptimizationResults object.
- Raises:
- TypeError
If simulation_results is not an instance of SimulationResults.
- CADETProcessError
If simulation_results do not contain chromatograms.
- Warning
If purity requirements cannot be fulfilled.
See also
_setup_fractionator
_setup_optimization_problem
Fractionator
CADETProcess.solution.SolutionIO
CADETProcess.optimization.OptimizationProblem
CADETProcess.optimization.OptimizerBase