/*************************************************************************
* *
* This file is part of the 20n/act project. *
* 20n/act enables DNA prediction for synthetic biology/bioengineering. *
* Copyright (C) 2017 20n Labs, Inc. *
* *
* Please direct all queries to act@20n.com. *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU General Public License as published by *
* the Free Software Foundation, either version 3 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU General Public License for more details. *
* *
* You should have received a copy of the GNU General Public License *
* along with this program. If not, see <http://www.gnu.org/licenses/>. *
* *
*************************************************************************/
package com.act.lcms.v2;
import java.util.List;
import java.util.function.Predicate;
/**
* Interface for computing isotope distributions
*/
public interface IsotopeCalculator {
/**
* Get all isotopes for a given metabolite
* @param metabolite input Metabolite
* @return a list of Isotope objects
*/
List<Isotope> getIsotopes(Metabolite metabolite);
/**
* Get all isotopes for a given metabolite, meeting a specific criterion
* @param metabolite input Metabolite
* @param IsotopeFilter filter on Isotopes (for example specifying the min abundance)
* @return a list of Isotope objects
*/
List<Isotope> getIsotopes(Metabolite metabolite, Predicate<Isotope> IsotopeFilter);
/**
* Get isotopes with a minimum abundance
* @param metabolite input Metabolite
* @param minAbundance abundance threshold. Isotopes being less abundant than the threshold will be ignored
* @return a lsit of Isotope objects
*/
List<Isotope> getMainIsotopes(Metabolite metabolite, Double minAbundance);
}