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/*
* Copyright (c) 1997 - 2016
* Actelion Pharmaceuticals Ltd.
* Gewerbestrasse 16
* CH-4123 Allschwil, Switzerland
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package com.actelion.research.chem.conf;

import com.actelion.research.chem.Molecule;
import com.actelion.research.chem.StereoMolecule;

public class TorsionRelevanceHelper {
	/**
	 * The relevance of a rotatable bond and its torsion angle for creating substantially different conformers
	 * depends on how close the bond is to the center of the molecule. Bond relevance values range from
	 * 1.0/atomCount (e.g. bond to methyl group) to 1.0 (bond dividing molecule into two equally large parts).
	 * Ring bonds are assigned a relevance value of 0.33 independent of their location.
	 * @param mol
	 * @param rotatableBond array containing bond indexes for which to calculate relevance values
	 * @return
	 */
	public static final float[] getRelevance(StereoMolecule mol, int[] rotatableBond) {
		mol.ensureHelperArrays(Molecule.cHelperRings);

		float[] bondWeight = new float[rotatableBond.length];
		for (int i=0; i