Package chemaxon.marvin.alignment.atrop

Class DihedralScanStep

java.lang.Object
chemaxon.marvin.alignment.atrop.DihedralScanStep
@PublicApi @Beta public class DihedralScanStep extends Object
One step in 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

    • DihedralScanStep

      public DihedralScanStep(double angle, double energy)
      Construct.
      Parameters:
      angle - Represented angle
      energy - Represented energy

  • Method Details

    • getAngle

      public double getAngle()
      Represented angle.
      Returns:
      Bond angle

    • getEnergy

      public double getEnergy()
      Represented energy.
      Returns:
      Energy

    • toString

      public String toString()
      Overrides:
      toString in class Object