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Open Source Chemistry Library
/*
* Copyright (c) 1997 - 2016
* Actelion Pharmaceuticals Ltd.
* Gewerbestrasse 16
* CH-4123 Allschwil, Switzerland
*
* All rights reserved.
*
* Redistribution and use in source and binary forms, with or without
* modification, are permitted provided that the following conditions are met:
*
* 1. Redistributions of source code must retain the above copyright notice, this
* list of conditions and the following disclaimer.
* 2. Redistributions in binary form must reproduce the above copyright notice,
* this list of conditions and the following disclaimer in the documentation
* and/or other materials provided with the distribution.
* 3. Neither the name of the the copyright holder nor the
* names of its contributors may be used to endorse or promote products
* derived from this software without specific prior written permission.
*
* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
* ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
* WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
* DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE LIABLE FOR
* ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
* (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
* LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
* ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
* (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
* SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
*/
package com.actelion.research.calc.regression.linear.pls;
import com.actelion.research.calc.Matrix;
import com.actelion.research.calc.regression.ARegressionMethod;
import com.actelion.research.calc.regression.ModelError;
import com.actelion.research.util.datamodel.ModelXYIndex;
/**
* PLSRegressionModelCalculator
* @author Modest von Korff
* @version 1.0
* Aug 14, 2015 MvK Start implementation
*/
public class PLSRegressionModelCalculator extends ARegressionMethod {
public static final int FACTORS = 15;
private SimPLS simPLS;
private Matrix B;
private Matrix Xvar;
private Matrix YHat;
private Matrix X, Y;
private Matrix XtrainPreprocessed;
private Matrix YtrainPreprocessed;
/**
*
*/
public PLSRegressionModelCalculator() {
setParameterRegressionMethod(new ParameterPLS(FACTORS));
}
public PLSRegressionModelCalculator(ParameterPLS parameterPLS) {
setParameterRegressionMethod(parameterPLS);
}
/**
* @param centerData the centerData to set
*/
public void setCenterData(boolean centerData) {
getParameter().setCenterData(centerData);
}
public void setFactors(int factors){
getParameter().setFactors(factors);
}
/**
*
* @param dataXYTrain
* @return Yhat from the train data
*/
public Matrix createModel(ModelXYIndex dataXYTrain){
X = dataXYTrain.X;
Y = dataXYTrain.Y;
XtrainPreprocessed = dataXYTrain.X;
YtrainPreprocessed = dataXYTrain.Y;
if(getParameter().isCenterData()){
XtrainPreprocessed = dataXYTrain.X.getCenteredMatrix();
YtrainPreprocessed = dataXYTrain.Y.getCenteredMatrix();
// System.out.println("Calculate PLS with centered data.");
} else {
// System.out.println("Calculate PLS with raw data.");
}
simPLS = new SimPLS();
simPLS.simPlsSave(XtrainPreprocessed, YtrainPreprocessed, getParameter().getFactors());
Matrix R = simPLS.getR();
if(R.cols() == 1 && R.rows() == 1 && R.get(0,0)==0){
System.out.println("RegressionModelCalculator R = 0.");
}
Matrix Q = simPLS.getQ();
B = R.multiply(false, true, Q);
Xvar = XtrainPreprocessed.getVarianceCols();
YHat = SimPLS.invLinReg_Yhat(B, X, dataXYTrain.X, Y);
return YHat;
}
/**
* With centering of Xtest with Xtrain.
* @param Xtest
* @return
*/
public Matrix calculateYHat(Matrix Xtest){
Matrix YHatTest = SimPLS.invLinReg_Yhat(B, X, Xtest, Y);
return YHatTest;
}
@Override
public double calculateYHat(double[] arrRow) {
Matrix YHatTest = SimPLS.invLinReg_Yhat(B, X, new Matrix(true, arrRow), Y);
return YHatTest.get(0,0);
}
public double calculateYHat(byte[] arrRow) {
Matrix YHatTest = SimPLS.invLinReg_Yhat(B, X, new Matrix(true, arrRow), Y);
return YHatTest.get(0,0);
}
public double calculateYHat(int[] arrRow) {
Matrix YHatTest = SimPLS.invLinReg_Yhat(B, X, new Matrix(true, arrRow), Y);
return YHatTest.get(0,0);
}
public Matrix calculateYHatWithoutDeCentering(Matrix Xtest){
Matrix YHatTest = SimPLS.invLinReg_Yhat(B, Xtest);
return YHatTest;
}
public ModelError calculateModelErrorTest(Matrix Xtest, Matrix Ytest){
Matrix YHatTest = SimPLS.invLinReg_Yhat(B, XtrainPreprocessed, Xtest, YtrainPreprocessed);
return ModelError.calculateError(Ytest, YHatTest);
}
/**
* @return the b
*/
public Matrix getB() {
return B;
}
/**
* @return the xvar
*/
public Matrix getXvar() {
return Xvar;
}
/**
* @return the yHat
*/
public Matrix getYHat() {
return YHat;
}
public Matrix getT(Matrix XPreprocessed) {
return simPLS.getT(XPreprocessed);
}
}