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.

Author:

Gabor Imre

Method Summary

Modifier and Type	Method and Description
void	bondSkipped(BondInfo bond, java.lang.String cause) Called when visited bond is skipped.
void	dihedralScanStep(BondInfo bond, DihedralScanStep step, Molecule beforeOptimization, Molecule afterOptimization) Called when a dihedral scan step is performed.
void	newBond(BondInfo bond) Called when start to visit a new bond.
void	newCalculation(Molecule input, Molecule standardized) Called when a new structure is processed.
void	scanFinished(BondInfo bond) Called when dihedral scan finished.

Method Detail

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,
                 java.lang.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