Class AverageBondLengthCalculator

java.lang.Object
org.openscience.cdk.renderer.AverageBondLengthCalculator

public class AverageBondLengthCalculator extends Object
Utility class for calculating the average bond length for various IChemObject subtypes : IReaction, IAtomContainerSet, IChemModel, and IReactionSet.
Author:
maclean
Source code:
main
Belongs to CDK module:
renderbasic
  • Constructor Details

    • AverageBondLengthCalculator

      public AverageBondLengthCalculator()
  • Method Details

    • calculateAverageBondLength

      public static double calculateAverageBondLength(IReaction reaction)
      Calculate the average bond length for the bonds in a reaction.
      Parameters:
      reaction - the reaction to use
      Returns:
      the average bond length
    • calculateAverageBondLength

      public static double calculateAverageBondLength(IAtomContainerSet moleculeSet)
      Calculate the average bond length for the bonds in a molecule set.
      Parameters:
      moleculeSet - the molecule set to use
      Returns:
      the average bond length
    • calculateAverageBondLength

      public static double calculateAverageBondLength(IChemModel model)
      Calculate the average bond length for the bonds in a chem model.
      Parameters:
      model - the model for which to calculate the average bond length
      Returns:
      the average bond length
    • calculateAverageBondLength

      public static double calculateAverageBondLength(IReactionSet reactionSet)
      Calculate the average bond length for the bonds in a reaction set.
      Parameters:
      reactionSet - the reaction set to use
      Returns:
      the average bond length