Interface DihedralScanListener

  • @PublicAPI
    public interface DihedralScanListener
    Callback to track dihedral scan steps. The methods of this callback are invoked with mutable internal representations of the algorithm. They must not be modified by the implementations of this interface.
    • Method Detail

      • newCalculation

        void newCalculation​(Molecule input,
                            Molecule standardized)
        Called when a new structure is processed.
        input - Original molecule passed as an input
        standardized - Standardized molecule used
      • newBond

        void newBond​(BondInfo bond)
        Called when start to visit a new bond.
        bond - Bond to visit
      • bondSkipped

        void bondSkipped​(BondInfo bond,
                         String cause)
        Called when visited bond is skipped.
        bond - Visited bond
        cause - Human readable cause
      • dihedralScanStep

        void dihedralScanStep​(BondInfo bond,
                              DihedralScanStep step,
                              Molecule beforeOptimization,
                              Molecule afterOptimization)
        Called when a dihedral scan step is performed.
        bond - Visited bond
        step - Step results
        beforeOptimization - Structure before optimization (but after dihedral step)
        afterOptimization - Structure after optimization
      • scanFinished

        void scanFinished​(BondInfo bond)
        Called when dihedral scan finished.
        bond - Visited bond