/*************************************************************************
* *
* 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.Optional;
public class LcmsMetabolite implements Metabolite {
private MolecularStructure structure;
private ChemicalFormula formula;
private Double monoisotopicMass;
public LcmsMetabolite(Double monoisotopicMass) {
this(null, null, monoisotopicMass);
}
public LcmsMetabolite(ChemicalFormula formula) {
this(null, formula, formula.getMonoIsotopicMass());
}
public LcmsMetabolite(MolecularStructure structure) {
this(structure, structure.getChemicalFormula(), structure.getMonoIsotopicMass());
}
private LcmsMetabolite(MolecularStructure structure, ChemicalFormula formula, Double monoisotopicMass) {
this.structure = structure;
this.formula = formula;
this.monoisotopicMass = monoisotopicMass;
}
public Optional<MolecularStructure> getStructure() {
return Optional.ofNullable(this.structure);
}
public Optional<ChemicalFormula> getFormula() {
return Optional.ofNullable(this.formula);
}
public Double getMonoIsotopicMass() {
return this.monoisotopicMass;
}
}