/* This Source Code Form is subject to the terms of the Mozilla Public * License, v. 2.0. If a copy of the MPL was not distributed with this * file, You can obtain one at http://mozilla.org/MPL/2.0/. */ package etomica.potential; import etomica.atom.AtomLeafAgentManager; import etomica.atom.AtomType; import etomica.atom.IAtom; import etomica.box.Box; import etomica.config.Configuration; import etomica.config.ConfigurationResourceFile; import etomica.models.water.P2WaterSPCE; import etomica.models.water.SpeciesWater3P; import etomica.simulation.Simulation; import etomica.space.Space; import etomica.space3d.Vector3D; import etomica.units.Kelvin; import org.junit.Before; import org.junit.Test; import java.util.HashMap; import java.util.Map; import static org.junit.Assert.assertEquals; /** * This test compares the computed values against the values provided by NIST at * https://www.nist.gov/mml/csd/chemical-informatics-research-group/spce-water-reference-calculations-10%C3%A5-cutoff. * NIST provides data for 4 configurations. This test checks only 1 of them. The file being compared can be changed by * changing the field "filenum". * * Created by Navneeth on 7/12/2017. */ public class EwaldSummationTest { private static int filenum; private static int[] NIST_nmol = {100,200,300,750}; private static double[] NIST_boxl = {20,20,20,30}; private static double[] NIST_real = {-5.58889E+05,-1.19295E+06,-1.96297E+06,-3.57226E+06}; private static double[] NIST_fourier = {6.27009E+03,