@PublicAPI @Beta public interface DihedralScanListener
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.
|
void newCalculation(Molecule input, Molecule standardized)
input
- Original molecule passed as an inputstandardized
- Standardized molecule usedvoid newBond(BondInfo bond)
bond
- Bond to visitvoid bondSkipped(BondInfo bond, java.lang.String cause)
bond
- Visited bondcause
- Human readable causevoid dihedralScanStep(BondInfo bond, DihedralScanStep step, Molecule beforeOptimization, Molecule afterOptimization)
bond
- Visited bondstep
- Step resultsbeforeOptimization
- Structure before optimization (but after dihedral step)afterOptimization
- Structure after optimizationvoid scanFinished(BondInfo bond)
bond
- Visited bond