// ******************************************************************************
   //
   // Title:       Force Field X.
   // Description: Force Field X - Software for Molecular Biophysics.
   // Copyright:   Copyright (c) Michael J. Schnieders 2001-2024.
   //
   // This file is part of Force Field X.
   //
   // Force Field X is free software; you can redistribute it and/or modify it
  // under the terms of the GNU General Public License version 3 as published by
  // the Free Software Foundation.
  //
  // Force Field X 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
  // Force Field X; if not, write to the Free Software Foundation, Inc., 59 Temple
  // Place, Suite 330, Boston, MA 02111-1307 USA
  //
  // Linking this library statically or dynamically with other modules is making a
  // combined work based on this library. Thus, the terms and conditions of the
  // GNU General Public License cover the whole combination.
  //
  // As a special exception, the copyright holders of this library give you
  // permission to link this library with independent modules to produce an
  // executable, regardless of the license terms of these independent modules, and
  // to copy and distribute the resulting executable under terms of your choice,
  // provided that you also meet, for each linked independent module, the terms
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  // module which is not derived from or based on this library. If you modify this
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  //
  // ******************************************************************************
  package ffx.realspace;
  
  import static org.junit.Assert.assertEquals;
  
  import ffx.algorithms.misc.AlgorithmsTest;
  import ffx.numerics.Potential;
  import ffx.realspace.groovy.ManyBody;
  import java.util.List;
  import org.junit.Test;
  
  /**
   * Tests Real-space many-body optimization.
   *
   * @author Mallory R. Tollefson
   */
  public class RealspaceManyBodyTest extends AlgorithmsTest {
  
    // @Test
    public void testManyBodyGlobal() {
      // Set-up the input arguments for the script.
      String[] args = {
          "-a", "2",
          "-L", "2",
          "--sR", "1",
          "--fR", "5",
          getResourcePath("file.pdb"),
          getResourcePath("file.mtz")
      };
      binding.setVariable("args", args);
      binding.setVariable("baseDir", registerTemporaryDirectory().toFile());
  
      // Construct and run the ManyBody test.
      ManyBody manyBody = new ManyBody(binding).run();
      algorithmsScript = manyBody;
  
      List<Potential> list = manyBody.getPotentials();
      double expectedPotential = 0;
      double actualPotential = list.get(0).getTotalEnergy();
  
      // The normalized difference between actual and expected potential should be very close to 0 no
      // matter
      // the magnitude of the potentials.
      double differenceNorm = (expectedPotential - actualPotential) / actualPotential;
      assertEquals(differenceNorm, 0, 1E-8);
      manyBody.getManyBodyOptions().getRestartFile().delete();
    }
  
    @Test
    public void testManyBodyHelp() {
      // Set-up the input arguments for the Biotype script.
      String[] args = {"-h"};
      binding.setVariable("args", args);
  
      // Construct and run the ManyBody test.
      ManyBody manyBody = new ManyBody(binding).run();
      algorithmsScript = manyBody;
    }
  }