// ******************************************************************************
   //
   // Title:       Force Field X.
   // Description: Force Field X - Software for Molecular Biophysics.
   // Copyright:   Copyright (c) Michael J. Schnieders 2001-2025.
   //
   // 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
  // and conditions of the license of that module. An independent module is a
  // module which is not derived from or based on this library. If you modify this
  // library, you may extend this exception to your version of the library, but
  // you are not obligated to do so. If you do not wish to do so, delete this
  // exception statement from your version.
  //
  // ******************************************************************************
  package ffx.openmm.amoeba;
  
  import com.sun.jna.ptr.DoubleByReference;
  import ffx.openmm.Context;
  import ffx.openmm.Force;
  
  import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_addParticle;
  import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_create;
  import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_destroy;
  import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_getAwater;
  import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_getDispoff;
  import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_getEpsh;
  import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_getEpso;
  import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_getNumParticles;
  import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_getParticleParameters;
  import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_getRminh;
  import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_getRmino;
  import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_getShctd;
  import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_getSlevy;
  import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_setAwater;
  import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_setDispoff;
  import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_setEpsh;
  import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_setEpso;
  import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_setParticleParameters;
  import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_setRminh;
  import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_setRmino;
  import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_setShctd;
  import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_setSlevy;
  import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_updateParametersInContext;
  import static edu.uiowa.jopenmm.OpenMMAmoebaLibrary.OpenMM_AmoebaWcaDispersionForce_usesPeriodicBoundaryConditions;
  import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_Boolean.OpenMM_True;
  
  /**
   * This class implements a nonbonded interaction between pairs of particles typically used along with
   * AmoebaGeneralizedKirkwoodForce as part of an implicit solvent model.
   * <p>
   * To use it, create an AmoebaWcaDispersionForce object then call addParticle() once for each particle.  After
   * a particle has been added, you can modify its force field parameters by calling setParticleParameters().
   * This will have no effect on Contexts that already exist unless you call updateParametersInContext().
   */
  public class WcaDispersionForce extends Force {
  
    /**
     * Create an AmoebaWcaDispersionForce.
     */
    public WcaDispersionForce() {
      super(OpenMM_AmoebaWcaDispersionForce_create());
    }
  
    /**
     * Add a particle to the force field.
     *
     * @param radius  radius
     * @param epsilon epsilon
     * @return index of added particle
     */
    public int addParticle(double radius, double epsilon) {
      return OpenMM_AmoebaWcaDispersionForce_addParticle(pointer, radius, epsilon);
    }
  
    /**
     * Destroy the force.
    */
   @Override
   public void destroy() {
     if (pointer != null) {
       OpenMM_AmoebaWcaDispersionForce_destroy(pointer);
       pointer = null;
     }
   }
 
   /**
    * Get the water density parameter.
    *
    * @return The water density parameter.
    */
   public double getAwater() {
     return OpenMM_AmoebaWcaDispersionForce_getAwater(pointer);
   }
 
   /**
    * Get the dispersion offset.
    *
    * @return The dispersion offset.
    */
   public double getDispoff() {
     return OpenMM_AmoebaWcaDispersionForce_getDispoff(pointer);
   }
 
   /**
    * Get the water hydrogen epsilon parameter.
    *
    * @return The water hydrogen epsilon parameter.
    */
   public double getEpsh() {
     return OpenMM_AmoebaWcaDispersionForce_getEpsh(pointer);
   }
 
   /**
    * Get the water oxygen epsilon parameter.
    *
    * @return The water oxygen epsilon parameter.
    */
   public double getEpso() {
     return OpenMM_AmoebaWcaDispersionForce_getEpso(pointer);
   }
 
   /**
    * Get the number of particles
    */
   public int getNumParticles() {
     return OpenMM_AmoebaWcaDispersionForce_getNumParticles(pointer);
   }
 
   /**
    * Get the force field parameters for a WCA dispersion particle.
    *
    * @param particleIndex the particle index
    * @param radius        radius
    * @param epsilon       epsilon
    */
   public void getParticleParameters(int particleIndex, DoubleByReference radius, DoubleByReference epsilon) {
     OpenMM_AmoebaWcaDispersionForce_getParticleParameters(pointer, particleIndex, radius, epsilon);
   }
 
   /**
    * Get the water hydrogen radius parameter.
    *
    * @return The water hydrogen radius parameter.
    */
   public double getRminh() {
     return OpenMM_AmoebaWcaDispersionForce_getRminh(pointer);
   }
 
   /**
    * Get the water oxygen radius parameter.
    *
    * @return The water oxygen radius parameter.
    */
   public double getRmino() {
     return OpenMM_AmoebaWcaDispersionForce_getRmino(pointer);
   }
 
   /**
    * Get the overlap factor.
    *
    * @return The overlap factor.
    */
   public double getShctd() {
     return OpenMM_AmoebaWcaDispersionForce_getShctd(pointer);
   }
 
   /**
    * Get the Levy parameter.
    *
    * @return The Levy parameter.
    */
   public double getSlevy() {
     return OpenMM_AmoebaWcaDispersionForce_getSlevy(pointer);
   }
 
   /**
    * Set the water density parameter.
    *
    * @param awater The water density parameter.
    */
   public void setAwater(double awater) {
     OpenMM_AmoebaWcaDispersionForce_setAwater(pointer, awater);
   }
 
   /**
    * Set the dispersion offset.
    *
    * @param dispoff The dispersion offset.
    */
   public void setDispoff(double dispoff) {
     OpenMM_AmoebaWcaDispersionForce_setDispoff(pointer, dispoff);
   }
 
   /**
    * Set the water hydrogen epsilon parameter.
    *
    * @param epsh The water hydrogen epsilon parameter.
    */
   public void setEpsh(double epsh) {
     OpenMM_AmoebaWcaDispersionForce_setEpsh(pointer, epsh);
   }
 
   /**
    * Set the water oxygen epsilon parameter.
    *
    * @param epso The water oxygen epsilon parameter.
    */
   public void setEpso(double epso) {
     OpenMM_AmoebaWcaDispersionForce_setEpso(pointer, epso);
   }
 
   /**
    * Set the force field parameters for a WCA dispersion particle.
    *
    * @param particleIndex the particle index
    * @param radius        radius
    * @param epsilon       epsilon
    */
   public void setParticleParameters(int particleIndex, double radius, double epsilon) {
     OpenMM_AmoebaWcaDispersionForce_setParticleParameters(pointer, particleIndex, radius, epsilon);
   }
 
   /**
    * Set the water hydrogen radius parameter.
    *
    * @param rminh The water hydrogen radius parameter.
    */
   public void setRminh(double rminh) {
     OpenMM_AmoebaWcaDispersionForce_setRminh(pointer, rminh);
   }
 
   /**
    * Set the water oxygen radius parameter.
    *
    * @param rmino The water oxygen radius parameter.
    */
   public void setRmino(double rmino) {
     OpenMM_AmoebaWcaDispersionForce_setRmino(pointer, rmino);
   }
 
   /**
    * Set the overlap factor.
    *
    * @param shctd The overlap factor.
    */
   public void setShctd(double shctd) {
     OpenMM_AmoebaWcaDispersionForce_setShctd(pointer, shctd);
   }
 
   /**
    * Set the Levy parameter.
    *
    * @param slevy The Levy parameter.
    */
   public void setSlevy(double slevy) {
     OpenMM_AmoebaWcaDispersionForce_setSlevy(pointer, slevy);
   }
 
   /**
    * Update the per-particle parameters in a Context to match those stored in this Force object.  This method provides
    * an efficient method to update certain parameters in an existing Context without needing to reinitialize it.
    * Simply call setParticleParameters() to modify this object's parameters, then call updateParametersInContext()
    * to copy them over to the Context.
    * <p>
    * The only information this method updates is the values of per-particle parameters.  All other aspects of the Force
    * are unaffected and can only be changed by reinitializing the Context.
    */
   public void updateParametersInContext(Context context) {
     if (context.hasContextPointer()) {
       OpenMM_AmoebaWcaDispersionForce_updateParametersInContext(pointer, context.getPointer());
     }
   }
 
   /**
    * Returns whether or not this force makes use of periodic boundary
    * conditions.
    *
    * @return true if nonbondedMethod uses PBC and false otherwise
    */
   @Override
   public boolean usesPeriodicBoundaryConditions() {
     int pbc = OpenMM_AmoebaWcaDispersionForce_usesPeriodicBoundaryConditions(pointer);
     return pbc == OpenMM_True;
   }
 }