Package com.actelion.research.chem.phesa
Class EvaluableOverlap
- java.lang.Object
-
- com.actelion.research.chem.phesa.EvaluableOverlap
-
- All Implemented Interfaces:
Evaluable
public class EvaluableOverlap extends java.lang.Object implements Evaluable
- Author:
- J.Wahl, February 2018 describes the overlap function, the state (relative orientation, translation of the two molecules) returns the objective function and the gradient of the overlap with respect to translation and rotation accessed by the optimization algorithm
-
-
Constructor Summary
Constructors Constructor Description EvaluableOverlap(EvaluableOverlap e)
EvaluableOverlap(PheSAAlignment shapeAlign, double[] transform)
EvaluableOverlap(PheSAAlignment shapeAlign, double[] transform, double ppWeight)
-
Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description EvaluableOverlap
clone()
PheSAAlignment
getAlignment()
double
getFGValue(double[] grad)
double[]
getState()
double[]
getState(double[] v)
void
setState(double[] transform)
-
-
-
Constructor Detail
-
EvaluableOverlap
public EvaluableOverlap(PheSAAlignment shapeAlign, double[] transform)
-
EvaluableOverlap
public EvaluableOverlap(PheSAAlignment shapeAlign, double[] transform, double ppWeight)
-
EvaluableOverlap
public EvaluableOverlap(EvaluableOverlap e)
-
-
Method Detail
-
getState
public double[] getState(double[] v)
-
getAlignment
public PheSAAlignment getAlignment()
-
getFGValue
public double getFGValue(double[] grad)
- Specified by:
getFGValue
in interfaceEvaluable
-
clone
public EvaluableOverlap clone()
- Overrides:
clone
in classjava.lang.Object
-
-