Class DihedralScanResult

java.lang.Object
chemaxon.marvin.alignment.atrop.DihedralScanResult

@PublicApi @Beta public class DihedralScanResult extends Object
Results of a dihedral scan.

Please note that this class is marked with Beta annotation, so it can be subject of incompatible changes or removal in any of the later releases.

  • Constructor Details

    • DihedralScanResult

      public DihedralScanResult(BondInfo bond)
      Construct for a dihedral.
      Parameters:
      bond - Represented dihedral central bond
  • Method Details

    • addDihedralStep

      public void addDihedralStep(DihedralScanStep step)
      Add a new step.
      Parameters:
      step - Step to add
    • getEnegryDifference

      public double getEnegryDifference()
      Observed rotational energy barrier.
      Returns:
      The difference of the maximal and minimal energy associated to the rotation.
    • getMaxEnergy

      public double getMaxEnergy()
      Observed largest energy.
      Returns:
      Largest energy observed
    • getMinEnergy

      public double getMinEnergy()
      Observed lowest energy.
      Returns:
      Lowest energy observed
    • getSteps

      public List<DihedralScanStep> getSteps()
      Represented scan steps.
      Returns:
      Scan steps
    • getBond

      public BondInfo getBond()
      Represented bond info.
      Returns:
      Represented bond
    • logToDebug

      public void logToDebug(System.Logger logger, System.Logger.Level logLevel, String prefix, boolean steps)
      Append to log.
      Parameters:
      logger - logger to use
      logLevel - log level to use
      prefix - String to prefix each printed line
      steps - Write represented scan steps