Package _global.tri.oxidationstates.fitting

Class OxidationStateData.Entry

java.lang.Object
_global.tri.oxidationstates.fitting.OxidationStateData.Entry
Enclosing class:
OxidationStateData
public class OxidationStateData.Entry extends Object
Represents a single data point in the data set

  • Method Details

    • getEnergyAboveHull

      public double getEnergyAboveHull()
      Returns the energy above the thermodynamic hull, in eV / atom, or Double.NaN if it is not available
      Returns:
      the energy above the thermodynamic hull, in eV / atom, or Double.NaN if it is not available

    • getGlobalInstabilityIndex

      public double getGlobalInstabilityIndex()
      Returns the global instability index, or Double.NaN if it is not available
      Returns:
      the global instability index, or Double.NaN if it is not available

    • getID

      public String getID()
      The structure ID for this entry. Each entry does not need to have a unique structure ID; entries representing the same structure may have the same ID.
      Returns:
      the structure ID for this entry. Each entry does not need to have a unique structure ID; entries representing the same structure may have the same ID.

    • getStructure

      public matsci.structure.Structure getStructure()
      The atomic structure of this entry.
      Returns:
      the atomic structure of this entry.

    • getComposition

      public Composition getComposition()
      The composition of this entry
      Returns:
      the composition of this entry

    • getGivenCompositionString

      public String getGivenCompositionString()
      The composition of this entry
      Returns:
      the composition of this entry

    • numIons

      public int numIons()
      THe number of distinct ions in this entry
      Returns:
      the number of distinct ions in this entry

    • getIon

      public IonFactory.Ion getIon(int specNum)
      Return the specNum'th ion in this entry
      Parameters:
      specNum - The index of the ion to return
      Returns:
      the specNum'th ion in this entry

    • getAllIons

      public IonFactory.Ion[] getAllIons()
      The set of distinct ions in this entry
      Returns:
      the set of distinct ions in this entry

    • getAllSources

      public String[] getAllSources()
      The sources of data for this entry
      Returns:
      the sources of data for this entry