Class OptimizerLBFGS
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- com.actelion.research.chem.optimization.OptimizerLBFGS
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public class OptimizerLBFGS extends java.lang.Object
taken from DD_chem3d, small changes necessary because a different output structure is needed it returns not only a value (the objective function), but the transformation array for achieving the best alignment
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Constructor Summary
Constructors Constructor Description OptimizerLBFGS(int maxIterations, double minRMS)
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Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description static double
getNorm(double[] vector)
static double
getNormSq(double[] vector)
static double
getRMS(double[] vector)
double[]
optimize(Evaluable eval)
Optimization routine using the limited Broyden-Fletcher-Goldfarb-Shanno algorithm
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Method Detail
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optimize
public double[] optimize(Evaluable eval)
Optimization routine using the limited Broyden-Fletcher-Goldfarb-Shanno algorithm
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getRMS
public static final double getRMS(double[] vector)
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getNorm
public static double getNorm(double[] vector)
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getNormSq
public static final double getNormSq(double[] vector)
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