Package chemaxon.marvin.alignment.atrop

Interface DihedralScanListener

@PublicApi @Beta 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 Details

    • newCalculation

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

    • newBond

      void newBond(BondInfo bond)
      Called when start to visit a new bond.
      Parameters:
      bond - Bond to visit

    • bondSkipped

      void bondSkipped(BondInfo bond, String cause)
      Called when visited bond is skipped.
      Parameters:
      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.
      Parameters:
      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.
      Parameters:
      bond - Visited bond