/* * Copyright (c) 2003-2012 Fred Hutchinson Cancer Research Center * * Licensed under the Apache License, Version 2.0 (the "License"); * you may not use this file except in compliance with the License. * You may obtain a copy of the License at * * http://www.apache.org/licenses/LICENSE-2.0 * * Unless required by applicable law or agreed to in writing, software * distributed under the License is distributed on an "AS IS" BASIS, * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. * See the License for the specific language governing permissions and * limitations under the License. */ package org.fhcrc.cpl.toolbox.chem; /** * Represents a simple chemical subtraction that can happen to an Adduct. Just subtracts the specified ChemicalFormula * atoms from the Adduct. canPerform returns false if the atoms aren't there */ public class SimpleChemicalSubtraction implements ChemicalModification { protected ChemicalFormula formulaToSubtract; public SimpleChemicalSubtraction(ChemicalFormula formulaToSubtract) { this.formulaToSubtract = formulaToSubtract; } /** * Creates a new Adduct with the modification performed * @param adduct * @return */ public void perform(Adduct adduct) { adduct.setFormula(adduct.getFormula().createFormulaWithSubtraction(formulaToSubtract)); adduct.modifications.add(this); } /** * We can only subtract if the elements are present * @param adduct * @return */ public boolean canPerform(Adduct adduct) { try { adduct.getFormula().createFormulaWithSubtraction(formulaToSubtract); } catch (IllegalArgumentException e) { return false; } return true; } public String getSymbol() { return "-" + formulaToSubtract; } public String getName() { return "Subtraction of " + formulaToSubtract; } }