com.actelion.research.chem.phesa.pharmacophore.PPTriangleCreator Maven / Gradle / Ivy

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package com.actelion.research.chem.phesa.pharmacophore;

import java.util.ArrayList;
import java.util.Arrays;
import java.util.HashMap;
import java.util.List;
import java.util.Map;

import com.actelion.research.chem.Coordinates;

public class PPTriangleCreator {
	
	private static final double SIDE_LENGTH_CUTOFF = 3.0;

	
	private PPTriangleCreator() {
	}
	
	public static Map> create(List ppGaussians, Coordinates com) {
		List pharmacophorePoints = new ArrayList();
		for(PPGaussian ppGaussian : ppGaussians)
			pharmacophorePoints.add(ppGaussian.getPharmacophorePoint());
		pharmacophorePoints.sort((p1,p2) -> {
			int f1 = p1.getFunctionalityIndex();
			int f2 = p2.getFunctionalityIndex();
			return Integer.compare(f1, f2);	
		});
		List toSkip = new ArrayList();
		int n = pharmacophorePoints.size();
		double[][] distMat = new double[n][n];
		for(int i=0;i> triangles = new HashMap>();
		for(int i=0;i triangleList = new ArrayList(); 
						triangleList.add(triangle);
						triangles.put(key, triangleList);
					}
					
					
				}
			}
			
		}	

		return triangles;
	}
	

}