Package _global.tri.oxidationstates.calculator

Class BondValenceCalculator

java.lang.Object
_global.tri.oxidationstates.calculator.BondValenceCalculator
public class BondValenceCalculator extends Object
This is a simplified bond valence calculator that should be easier to use for this app than the one in the matsci oxidation analyzer. The basic code and parameters are borrowed from that one.

  • Constructor Summary

    Constructors
    Constructor
    Description
    BondValenceCalculator(matsci.structure.Structure structure)
    Create a bond valence calculator for the given structure

  • Method Summary

    Modifier and Type
    Method
    Description
    double[]
    getBondValenceSums()
    Returns the calculated bond valence sums, with the array indices corresponding to the site indices in the provided structure.
    String
    getFailureReason()
    Returns the reason sums couldn't be calculated, if calculating sums failed.
    double
    getGlobalInstabilityIndex()
    Returns the global instability index, based on the oxidations states of the provided structure and the calculated bond valence sums.
    static boolean
    hasParametersForElement(matsci.Element element)
    Return true if this calculator has bond valence parameters or the given element, false otherwise.
    boolean
    hasZeroSums()
    Returns true if some the bond valence sum for at least one site is zero, false otherwise

    Methods inherited from class java.lang.Object

    clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

  • Constructor Details

    • BondValenceCalculator

      public BondValenceCalculator(matsci.structure.Structure structure)
      Create a bond valence calculator for the given structure
      Parameters:
      structure - The given structure

  • Method Details

    • hasZeroSums

      public boolean hasZeroSums()
      Returns true if some the bond valence sum for at least one site is zero, false otherwise
      Returns:
      true if some the bond valence sum for at least one site is zero, false otherwise

    • getGlobalInstabilityIndex

      public double getGlobalInstabilityIndex()
      Returns the global instability index, based on the oxidations states of the provided structure and the calculated bond valence sums.
      Returns:
      the global instability index, based on the oxidations states of the provided structure and the calculated bond valence sums.

    • getBondValenceSums

      public double[] getBondValenceSums()
      Returns the calculated bond valence sums, with the array indices corresponding to the site indices in the provided structure. If bond valence sums could not be calculated, returns null.
      Returns:
      the calculated bond valence sums, with the array indices corresponding to the site indices in the provided structure. If bond valence sums could not be calculated, returns null.

    • getFailureReason

      public String getFailureReason()
      Returns the reason sums couldn't be calculated, if calculating sums failed.
      Returns:
      the reason sums couldn't be calculated, if calculating sums failed.

    • hasParametersForElement

      public static boolean hasParametersForElement(matsci.Element element)
      Return true if this calculator has bond valence parameters or the given element, false otherwise.
      Parameters:
      element - The given element
      Returns:
      true if this calculator has bond valence parameters or the given element, false otherwise.