// ******************************************************************************
   //
   // 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.potential.parameters;
  
  import static ffx.potential.parameters.ForceField.ForceFieldType.CHARGE;
  import static ffx.utilities.PropertyGroup.PotentialFunctionParameter;
  import static java.lang.Integer.parseInt;
  import static java.lang.String.format;
  
  import ffx.utilities.FFXProperty;
  
  import java.util.Comparator;
  
  /**
   * The ChargeType class defines a partial atomic charge type.
   *
   * @author Michael J. Schnieders
   * @since 1.0
   */
  @FFXProperty(name = "charge", clazz = String.class, propertyGroup = PotentialFunctionParameter, description = """
      [1 integer and 1 real]
      Provides a value for a single atomic partial charge electrostatic parameter.
      The integer modifier, if positive, gives the atom type number for which the charge parameter is to be defined.
      Note that charge parameters are given for atom types, not atom classes. If the integer modifier is negative,
      then the parameter value to follow applies only to the individual atom whose atom number is the negative of the modifier.
      The real number modifier gives the values of the atomic partial charge in electrons.
      """)
  public final class ChargeType extends BaseType implements Comparator<String> {
  
    public static final double DEFAULT_CHG_12_SCALE = 0.0;
    public static final double DEFAULT_CHG_13_SCALE = 0.0;
    public static final double DEFAULT_CHG_14_SCALE = 2.0;
    public static final double DEFAULT_CHG_15_SCALE = 1.0;
    /**
     * Partial atomic charge in units of electrons.
     */
    public final double charge;
    /**
     * The atom type that uses this charge parameter.
     */
    public int atomType;
  
    /**
     * ChargeType constructor.
     *
     * @param atomType int
     * @param charge   double
     */
    public ChargeType(int atomType, double charge) {
      super(CHARGE, "" + atomType);
      this.atomType = atomType;
      this.charge = charge;
    }
  
    /**
     * Average two ChargeType instances. The atom type that defines the new type must be supplied.
     *
     * @param chargeType1 a {@link ffx.potential.parameters.ChargeType} object.
     * @param chargeType2 a {@link ffx.potential.parameters.ChargeType} object.
     * @param atomType    The atom type that defines the new type.
     * @return a {@link ffx.potential.parameters.ChargeType} object.
     */
    public static ChargeType average(ChargeType chargeType1, ChargeType chargeType2, int atomType) {
      if (chargeType1 == null || chargeType2 == null) {
       return null;
     }
     double charge = (chargeType1.charge + chargeType2.charge) / 2.0;
     return new ChargeType(atomType, charge);
   }
 
   /**
    * {@inheritDoc}
    */
   @Override
   public int compare(String s1, String s2) {
     int t1 = parseInt(s1);
     int t2 = parseInt(s2);
     return Integer.compare(t1, t2);
   }
 
   /**
    * incrementType
    *
    * @param increment The amount to increment the atom type by.
    */
   public void incrementType(int increment) {
     this.atomType += increment;
   }
 
   /**
    * {@inheritDoc}
    *
    * <p>Nicely formatted Charge type.
    */
   @Override
   public String toString() {
     return format("charge  %5d  % 7.5f", atomType, charge);
   }
 }