peleffy.forcefield.selectors.ChargeCalculatorSelector¶
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class
peleffy.forcefield.selectors.ChargeCalculatorSelector[source]¶ It defines a charge calculator selector.
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__init__()¶ Initialize self. See help(type(self)) for accurate signature.
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get_by_name(charge_method, molecule)[source]¶ Given a charge method name, it returns the corresponding charge calculator class.
- Parameters
charge_method (str) – The name of the requested charge calculator
molecule (a peleffy.topology.Molecule) – The peleffy’s Molecule object whose partial charges will be calculated
- Returns
charge_calculator – The charge calculation method that will be employed to calculate partial charges
- Return type
a PartialChargesCalculator
- Raises
ValueError – If the requested charge method is unknown
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