Package _global.tri.oxidationstates.ion

Class CompositionIonFinder

java.lang.Object
_global.tri.oxidationstates.ion.CompositionIonFinder
All Implemented Interfaces:
IIonFinder
public class CompositionIonFinder extends Object implements IIonFinder
Find networks of atoms that are polyatomic ions, where the composition of the network(per unit cell) can be found in a list of compositions. If a network can be extended to include additional atoms of a type already in the network, it will not be returned.

  • Constructor Details

    • CompositionIonFinder

      public CompositionIonFinder(matsci.structure.Structure structure)
      Initialize the composition finder for the given structure and find the ions
      Parameters:
      structure - The structure in which we will find the polyatomic ions

  • Method Details

    • numFoundPolyatomicIons

      public int numFoundPolyatomicIons()
      Description copied from interface: IIonFinder
      Returns the total number of found polyatomic ions. If more than one ion of the same type is found in a unit cell in different locations, they are all counted as separate found ions.
      Specified by:
      numFoundPolyatomicIons in interface IIonFinder
      Returns:
      the total number of found polyatomic ions. If more than one ion of the same type is found in a unit cell in different locations, they are all counted as separate found ions.

    • getFoundPolyatomicIon

      public matsci.structure.Structure getFoundPolyatomicIon(int index)
      Description copied from interface: IIonFinder
      Return the ionNum'th discovered polyatomic ion
      Specified by:
      getFoundPolyatomicIon in interface IIonFinder
      Parameters:
      index - The number of the polyatomic ion to return
      Returns:
      the ionNum'th discovered ion