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IAtomList

Reason for existence

It is often helpful to have a method that takes a group of [[API:IAtom|IAtom]s (this happens most frequently with IPotentials). In order for the potentials and similar objects to share a common interface, a simple interface is needed to cover both IAtoms and groups of IAtoms. Furthermore, the IAtomList interface allows IAtomsetIterators that return 1 or 2 IAtoms for each iterate to share a common interface.

IAtomList is also used to hold lists of IAtoms, such as the children IAtoms of a molecule, or all the leaf IAtoms in an IBox.

Proposed Interface

interface IAtomList {

    /**
     * the number of atoms in the set
     */
    readonly attribute unsigned int atomCount;

    /**
     * Returns the i-th atom, with numbering beginning from 0. 
     * If i is greater than atomCount-1, throws an IllegalArgumentException.
     */
    readonly attribute IAtom atoms[];

}

Use

We expect codebases to implement at leaste one concrete classes to implement IAtomList, namely a class to hold a list of IAtoms (Etomica includes an additional class to explicitly hold 0, 1 and 2 IAtoms). A IPotentialMaster would construct IAtomLists (perhaps using IAtomSetIterators) and pass them to an IPotential.

Notes