public class EnergyFilter extends Sotter implements IChemicalFilter<java.lang.Double>
Modifier and Type | Field and Description |
---|---|
static java.lang.Double |
MAX_ENERGY |
Modifier and Type | Method and Description |
---|---|
void |
addScore(int counter,
java.lang.Double value) |
void |
clearScores() |
void |
fillMap(java.util.Map<java.lang.Integer,java.lang.Double> energySelectionMap) |
java.util.List<java.lang.Double> |
getScores() |
java.lang.Double |
sortResults(java.util.Map<java.lang.Integer,AtomAtomMapping> allAtomEnergyMCS,
java.util.Map<java.lang.Integer,java.lang.Double> energySelectionMap)
Calculates a score for each MCS, and sorts the results on that score,
returning the best.
|
sortMapByValueInAscendingOrder, sortMapByValueInDescendingOrder
public java.lang.Double sortResults(java.util.Map<java.lang.Integer,AtomAtomMapping> allAtomEnergyMCS, java.util.Map<java.lang.Integer,java.lang.Double> energySelectionMap) throws org.openscience.cdk.exception.CDKException
IChemicalFilter
sortResults
in interface IChemicalFilter<java.lang.Double>
org.openscience.cdk.exception.CDKException
public java.util.List<java.lang.Double> getScores()
getScores
in interface IChemicalFilter<java.lang.Double>
public void clearScores()
clearScores
in interface IChemicalFilter<java.lang.Double>
public void addScore(int counter, java.lang.Double value)
addScore
in interface IChemicalFilter<java.lang.Double>
counter
- value
- public void fillMap(java.util.Map<java.lang.Integer,java.lang.Double> energySelectionMap)
fillMap
in interface IChemicalFilter<java.lang.Double>
energySelectionMap
-