Package edu.duke.cs.osprey.ematrix.epic

Class SAPE

java.lang.Object

edu.duke.cs.osprey.ematrix.epic.SAPE

All Implemented Interfaces:

Serializable

public class SAPE
extends Object
implements Serializable

Sparse Atom-Pair Energies This is a listing of atom-pair energies for just a small number of the atom pairs involved in an interactions

See Also:

• Serialized Form

Constructor Summary

Constructors

Constructor	Description
SAPE(MoleculeModifierAndScorer objFcn, double distCutoff, cern.colt.matrix.DoubleMatrix1D[] sampAbs)

Method Summary

Modifier and Type	Method	Description
void	assignSharedMolecule(Molecule m)
double	getEnergySharedMolec()
double	getEnergyStandalone(cern.colt.matrix.DoubleMatrix1D coordVals)

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Details

SAPE

public SAPE(MoleculeModifierAndScorer objFcn,
 double distCutoff,
 cern.colt.matrix.DoubleMatrix1D[] sampAbs)

Method Details

assignSharedMolecule

public void assignSharedMolecule(Molecule m)

getEnergyStandalone

public double getEnergyStandalone(cern.colt.matrix.DoubleMatrix1D coordVals)

getEnergySharedMolec

public double getEnergySharedMolec()