Package _global.tri.oxidationstates.calculator

Class OxidationStateCalculator

java.lang.Object
_global.tri.oxidationstates.calculator.OxidationStateCalculator
Direct Known Subclasses:
FrequencyCalculator, LikelihoodCalculator
public abstract class OxidationStateCalculator extends Object
A general class for calculating the most likely sets of oxidation states for a given set of ion types.

  • Constructor Details

    • OxidationStateCalculator

      public OxidationStateCalculator()

  • Method Details

    • getLikelyOxidationStates

      public OxidationStateSet getLikelyOxidationStates(matsci.structure.Structure structure)
      Calculate the most likely oxidation states for the elements in a given structure. This method will not identify polyatomic ions. If you would like to use polyatomic ions, calculate the likely oxidation states by composition instead.
      Parameters:
      structure - The given structure
      Returns:
      the most likely oxidation states for the elements in a given structure.

    • getLikelyOxidationStates

      public OxidationStateSet getLikelyOxidationStates(String compositionString)
      Calculate the most likely oxidation states for the given composition
      Parameters:
      compositionString - The given composition
      Returns:
      the most likely oxidation states for the given composition

    • getLikelyOxidationStates

      public OxidationStateSet getLikelyOxidationStates(Composition composition)
      Calculate the most likely oxidation states for the given composition
      Parameters:
      composition - The given composition
      Returns:
      the most likely oxidation states for the given composition

    • getLikelyOxidationStates

      public abstract OxidationStateSet getLikelyOxidationStates(String[] ionTypeIDs, double[] counts)
      Calculate the most likely oxidation states for the given ion types with the given composition.
      Parameters:
      ionTypeIDs - The IDS of the ion types.
      counts - The composition of each ion type, ordered in the way that corresponds to the ordering of ionTypeIDs.
      Returns:
      the most likely oxidation states for the given ion types with the given composition.