public class BondEnergies
extends java.lang.Object
Modifier | Constructor and Description |
---|---|
protected |
BondEnergies() |
Modifier and Type | Method and Description |
---|---|
int |
getEnergies(org.openscience.cdk.interfaces.IAtom sourceAtom,
org.openscience.cdk.interfaces.IAtom targetAtom,
org.openscience.cdk.interfaces.IBond.Order bondOrder)
Returns bond energy for a bond type, given atoms and bond type
|
int |
getEnergies(org.openscience.cdk.interfaces.IBond bond)
Returns bond energy for a bond type, given atoms and bond type
|
int |
getEnergies(java.lang.String sourceAtom,
java.lang.String targetAtom,
org.openscience.cdk.interfaces.IBond.Order bondOrder)
Returns bond energy for a bond type, given atoms and bond type
|
static BondEnergies |
getInstance()
Returns Singleton pattern instance for the Bond Energy class
|
public static BondEnergies getInstance() throws org.openscience.cdk.exception.CDKException
org.openscience.cdk.exception.CDKException
public int getEnergies(org.openscience.cdk.interfaces.IAtom sourceAtom, org.openscience.cdk.interfaces.IAtom targetAtom, org.openscience.cdk.interfaces.IBond.Order bondOrder)
sourceAtom
- First bondEnergytargetAtom
- Second bondEnergybondOrder
- (single, double etc)public int getEnergies(java.lang.String sourceAtom, java.lang.String targetAtom, org.openscience.cdk.interfaces.IBond.Order bondOrder)
sourceAtom
- First bondEnergytargetAtom
- Second bondEnergybondOrder
- (single, double etc)public int getEnergies(org.openscience.cdk.interfaces.IBond bond)
bond
- (single, double etc)