Package _global.tri.oxidationstates.webapi

Class TableRow

java.lang.Object
_global.tri.oxidationstates.webapi.TableRow
All Implemented Interfaces:
Comparable<TableRow>
public class TableRow extends Object implements Comparable<TableRow>
This class contains the data in a single row of the table on the web app

  • Constructor Summary

    Constructors
    Constructor
    Description
    TableRow(LikelihoodCalculator calculator, LikelihoodStateSet stateSet, double gii)
    Constructs a row based on an OxidationStateSet (calculated by the oxidation state tool we've developed) and the global instability index (gii).

  • Method Summary

    Modifier and Type
    Method
    Description
    int
    compareTo(TableRow row)
     
    double[][]
    getBoundaryPairs()
    Returns the minimum and maximum boundaries for each ion in this row.
    String
    getCIFString()
    Returns a string representation of a CIF file with all oxidation states assigned, or null if no such file could be generated.
    double[]
    getCounts()
    Returns an array of values indicating the count of each ion in a formula unit for the given material.
    double
    getGlobalInstabilityIndex()
    Returns the global instability index (gii) for the given set of oxidation states applied to a particular structure.
    double
    getOptimalLikelihood()
    Returns the likelihood at the optimal electronic chemical potential for the given set of oxidation states.
    double
    getOptimalMappedPotential()
    Returns the value of the mapped potential that maximizes the likelihood of the set of oxidation states coexisting.
    int[]
    getOxidationStates()
    Returns the oxidation states for each ion in the material.
    String[]
    getSymbols()
    Returns the symbols for each ion in the material.
    boolean
    isMixedValence()
    Returns true if the generated oxidation states are "mixed valence", meaning the same element (or polyatomic ion type) is associated with more than one oxidation state.
    protected void
    setCIFString(String cifString)
    Sets an optional string representation of a CIF file with all oxidation states assigned.
    String
    toString()
     

    Methods inherited from class java.lang.Object

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

  • Constructor Details

    • TableRow

      public TableRow(LikelihoodCalculator calculator, LikelihoodStateSet stateSet, double gii)
      Constructs a row based on an OxidationStateSet (calculated by the oxidation state tool we've developed) and the global instability index (gii).
      Parameters:
      calculator - The Likelihood calculator used to generate the oxidation states. The oxidation state range boundaries will be read from this calculator.
      stateSet - A class containing information about a particular set of oxidation states.
      gii - The global instability index.

  • Method Details

    • getCounts

      public double[] getCounts()
      Returns an array of values indicating the count of each ion in a formula unit for the given material. Each element in the array corresponds to an ion for which we have calculated oxidation states. The indices in this array match the indices in the arrays returned by the getOxidationStates() and getSymbols() methods.
      Returns:
      An array of values indicating the count of each ion in a formula unit for the given material. Each element in the array corresponds to an ion for which we have calculated oxidation states. The indices in this array match the indices in the arrays returned by the getOxidationStates() and getSymbols() methods.

    • getSymbols

      public String[] getSymbols()
      Returns the symbols for each ion in the material. Oxidation states are not included in these symbols. The indices in this array match the indices in the arrays returned by the getCounts() and getOxidationStates() methods.
      Returns:
      the symbols for each ion in the material. Oxidation states are not included in these symbols. The indices in this array match the indices in the arrays returned by the getCounts() and getOxidationStates() methods.

    • getOxidationStates

      public int[] getOxidationStates()
      Returns the oxidation states for each ion in the material. The indices in this array match the indices in the arrays returned by the getCounts() and getSymbols() methods.
      Returns:
      the oxidation states for each ion in the material. The indices in this array match the indices in the arrays returned by the getCounts() and getSymbols() methods.

    • getOptimalLikelihood

      public double getOptimalLikelihood()
      Returns the likelihood at the optimal electronic chemical potential for the given set of oxidation states.
      Returns:
      the likelihood at the optimal electronic chemcial potential for the given set of oxidation states.

    • getOptimalMappedPotential

      public double getOptimalMappedPotential()
      Returns the value of the mapped potential that maximizes the likelihood of the set of oxidation states coexisting.
      Returns:
      the value of the mapped potential that maximizes the likelihood of the set of oxidation states coexisting.

    • getGlobalInstabilityIndex

      public double getGlobalInstabilityIndex()
      Returns the global instability index (gii) for the given set of oxidation states applied to a particular structure.
      Returns:
      the global instability index (gii) for the given set of oxidation states applied to a particular structure.

    • getBoundaryPairs

      public double[][] getBoundaryPairs()
      Returns the minimum and maximum boundaries for each ion in this row.
      Returns:
      the minimum and maximum boundaries for each ion in this row. The pairs are arranged as an array pairs of boundary values, in the same order as the list of ions returned by getSymbols(). The first element in the pair is the lower bound, and the second element in the pair is the upper bound.

    • setCIFString

      protected void setCIFString(String cifString)
      Sets an optional string representation of a CIF file with all oxidation states assigned.
      Parameters:
      cifString - A string containing contents of the CIF file.

    • getCIFString

      public String getCIFString()
      Returns a string representation of a CIF file with all oxidation states assigned, or null if no such file could be generated.
      Returns:
      a string representation of a CIF file with all oxidation states assigned, or null if no such file could be generated.

    • isMixedValence

      public boolean isMixedValence()
      Returns true if the generated oxidation states are "mixed valence", meaning the same element (or polyatomic ion type) is associated with more than one oxidation state.
      Returns:
      true if the generated oxidation states are "mixed valence", meaning the same element (or polyatomic ion type) is associated with more than one oxidation state.

    • compareTo

      public int compareTo(TableRow row)
      Specified by:
      compareTo in interface Comparable<TableRow>

    • toString

      public String toString()
      Overrides:
      toString in class Object