Class StandardizerResult


  • @PublicAPI
    public class StandardizerResult
    extends Object
    Result of a standardization process for a molecule
    Since:
    6.0
    • Constructor Detail

      • StandardizerResult

        public StandardizerResult​(Molecule original,
                                  Molecule standardized,
                                  List<Changes> changeList,
                                  List<StandardizerAction> appliedActions)
        Initializes a standardizer result for a successful execution
        Parameters:
        original - the original molecule
        standardized - the standardized molecule
        changeList - the list of changes
        appliedActions - the applied actions
      • StandardizerResult

        public StandardizerResult​(Molecule original,
                                  Molecule standardized,
                                  List<StandardizerAction> appliedActions)
        Initializes a standardizer result for a successful execution
        Parameters:
        original - the original molecule
        standardized - the standardized molecule
        appliedActions - the applied actions
        Since:
        JChem 6.4
      • StandardizerResult

        public StandardizerResult​(Molecule original,
                                  Exception exception)
        Initializes a standardizer result for an error
        Parameters:
        original - the original molecule
        exception - the exception of the error
    • Method Detail

      • getOriginal

        public Molecule getOriginal()
        Gets the original molecule
        Returns:
        the original molecule
      • getStandardized

        public Molecule getStandardized()
        Gets the standardized molecule
        Returns:
        the standardized molecule
      • getAppliedActions

        public List<StandardizerAction> getAppliedActions()
        Gets the list of applied actions
        Returns:
        the list of applied actions
      • getChangeList

        public List<Changes> getChangeList()
        Gets the list of applied changes
        Returns:
        the list of applied changes
      • getNewToOldMap

        public int[] getNewToOldMap()
        Returns the new -> old atom index mapping.
        newToOld[i]==j means that the i-th atom of the new molecule corresponds to the j-th atom of the old molecule.
        Returns:
        the new -> old atom index mapping
      • getOldToNewMap

        public int[] getOldToNewMap()
        Returns the old -> new atom index mapping.
        oldToNew[i]==j means that the i-th atom of the old molecule corresponds to the j-th atom of the new molecule.
        Returns:
        the old -> new atom index mapping
      • getChangeMap

        public Map<StandardizerAction,​Changes> getChangeMap()
        The map containing the applied changes for each applied actions
        Returns:
        map containing the applied changes for each applied actions
      • getOccurredException

        public Exception getOccurredException()
        Gets the exception occurred during standardization process
        Returns:
        the exception occurred during standardization process
      • isExceptionOccurred

        public boolean isExceptionOccurred()
        Gets whether an exception occurred during standardization
        Returns:
        whether an exception occurred during standardization