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* Copyright (c) 1997 - 2016
* Actelion Pharmaceuticals Ltd.
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package com.actelion.research.chem.properties.complexity;

import com.actelion.research.chem.StereoMolecule;

public class MolecularComplexityCalculator {

	public static final int TOTAL_CAPACITY = (int)(10*Math.pow(10,6));

	private ExhaustiveFragmentsStatistics exhaustiveFragmentsStatistics;
	
	public MolecularComplexityCalculator() {
		exhaustiveFragmentsStatistics = new ExhaustiveFragmentsStatistics(BitArray128.MAX_NUM_BITS, TOTAL_CAPACITY);
		exhaustiveFragmentsStatistics.setCollectFragmentIdCodes(false);
	}
	
	/**
	 * 
	 * @param mol
	 * @return NaN if complexity calculation failed or is not possible.
	 */
	public double calculate(StereoMolecule mol){
		int bondsNeededForComplexityCalc = ObjectiveExhaustiveStatistics.getNeededNumberOfBondsInFragment(mol);
		if(bondsNeededForComplexityCalc > BitArray128.MAX_NUM_BITS) {
			return Double.NaN;
		}
		ResultFragmentsStatistic resultFragmentsStatistic = exhaustiveFragmentsStatistics.create(mol, bondsNeededForComplexityCalc);
		SummaryFragments summaryFragments = new SummaryFragments(resultFragmentsStatistic);
		return summaryFragments.getComplexityScore();
	}
	
	public void roundUp() throws Throwable{
		exhaustiveFragmentsStatistics.roundUp();
	}


}
