// ******************************************************************************
   //
   // 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
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  // details.
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  package ffx.potential.nonbonded.pme;
  
  import static ffx.potential.parameters.ForceField.ELEC_FORM.PAM;
  import static ffx.utilities.PropertyGroup.ElectrostaticsFunctionalForm;
  import static java.lang.String.format;
  
  import ffx.potential.parameters.ForceField;
  import ffx.potential.parameters.ForceField.ELEC_FORM;
  import ffx.utilities.FFXProperty;
  
  import java.util.logging.Logger;
  
  /**
   * Scale factors and masking rules for electrostatics.
   */
  public class ScaleParameters {
  
    private static final Logger logger = Logger.getLogger(ScaleParameters.class.getName());
  
    private static final double DEFAULT_MPOLE_12_SCALE = 0.0;
    private static final double DEFAULT_MPOLE_13_SCALE = 0.0;
    private static final double DEFAULT_MPOLE_14_SCALE = 1.0;
    private static final double DEFAULT_MPOLE_15_SCALE = 1.0;
    private static final double DEFAULT_CHG_12_SCALE = 0.0;
    private static final double DEFAULT_CHG_13_SCALE = 0.0;
    private static final double DEFAULT_CHG_14_SCALE = 2.0;
    private static final double DEFAULT_CHG_15_SCALE = 1.0;
  
    /**
     * The interaction energy between 1-2 multipoles is scaled by m12scale.
     */
    @FFXProperty(name = "mpole-12-scale", propertyGroup = ElectrostaticsFunctionalForm, defaultValue = "0.0",
        description = """
            Provides a multiplicative scale factor that is applied to permanent atomic multipole
            electrostatic interactions between 1-2 connected atoms, i.e., atoms that are directly bonded.
            The default value of 0.0 is used, if the mpole-12-scale property is not given
            in either the parameter file or the property file.
            """)
    @FFXProperty(name = "chg-12-scale", propertyGroup = ElectrostaticsFunctionalForm, defaultValue = "0.0",
        description = """
            Provides a multiplicative scale factor that is applied to charge-charge electrostatic
            interactions between 1-2 connected atoms, i.e., atoms that are directly bonded.
            The default value of 0.0 is used, if the chg-12-scale keyword is not given
            in either the parameter file or the property file.
            """)
    public final double m12scale;
  
    /**
     * The interaction energy between 1-3 multipoles is scaled by m13scale.
     */
    @FFXProperty(name = "mpole-13-scale", propertyGroup = ElectrostaticsFunctionalForm, defaultValue = "0.0",
        description = """
            Provides a multiplicative scale factor that is applied to permanent atomic multipole
            electrostatic interactions between 1-3 connected atoms, i.e., atoms separated by two covalent bonds.
            The default value of 0.0 is used, if the mpole-13-scale keyword is not given
            in either the parameter file or the property file.
            """)
    @FFXProperty(name = "chg-13-scale", propertyGroup = ElectrostaticsFunctionalForm, defaultValue = "0.0",
        description = """
            Provides a multiplicative scale factor that is applied to charge-charge electrostatic
            interactions between 1-3 connected atoms, i.e., atoms separated by two covalent bonds.
            The default value of 0.0 is used, if the chg-13-scale keyword is not given
           in either the parameter file or the property file.
           """)
   public final double m13scale;
 
   /**
    * The interaction energy between 1-4 multipoles is scaled by m14scale.
    */
   @FFXProperty(name = "mpole-14-scale", propertyGroup = ElectrostaticsFunctionalForm, defaultValue = "1.0",
       description = """
           Provides a multiplicative scale factor that is applied to permanent atomic multipole
           electrostatic interactions between 1-4 connected atoms, i.e., atoms separated by three covalent bonds.
           The default value of 1.0 is used, if the mpole-14-scale keyword is not given
           in either the parameter file or the property file.
           """)
   @FFXProperty(name = "chg-14-scale", propertyGroup = ElectrostaticsFunctionalForm, defaultValue = "1.0",
       description = """
           Provides a multiplicative scale factor that is applied to charge-charge electrostatic
           interactions between 1-4 connected atoms, i.e., atoms separated by three covalent bonds.
           The default value of 1.0 is used, if the chg-14-scale keyword is not given
           in either the parameter file or the property file.
           """)
   public final double m14scale;
 
   /**
    * The interaction energy between 1-5 multipoles is scaled by m15scale.
    */
   @FFXProperty(name = "mpole-15-scale", propertyGroup = ElectrostaticsFunctionalForm, defaultValue = "1.0",
       description = """
           Provides a multiplicative scale factor that is applied to permanent atomic multipole
           electrostatic interactions between 1-5 connected atoms, i.e., atoms separated by four covalent bonds.
           The default value of 1.0 is used, if the mpole-15-scale keyword is not given
           in either the parameter file or the property file.
           """)
   @FFXProperty(name = "chg-15-scale", propertyGroup = ElectrostaticsFunctionalForm, defaultValue = "1.0",
       description = """
           Provides a multiplicative scale factor that is applied to charge-charge electrostatic
           interactions between 1-5 connected atoms, i.e., atoms separated by four covalent bonds.
           The default value of 1.0 is used, if the chg-15-scale keyword is not given
           in either the parameter file or the property file.
           """)
   public final double m15scale;
 
   private static final double DEFAULT_DIRECT_11_SCALE = 0.0;
   private static final double DEFAULT_DIRECT_12_SCALE = 1.0;
   private static final double DEFAULT_DIRECT_13_SCALE = 1.0;
   private static final double DEFAULT_DIRECT_14_SCALE = 1.0;
 
   /**
    * DIRECT-11-SCALE factor.
    */
   @FFXProperty(name = "direct-11-scale", propertyGroup = ElectrostaticsFunctionalForm, defaultValue = "0.0",
       description = """
           Provides a multiplicative scale factor that is applied to the permanent (direct) field
           due to atoms within a polarization group during an induced dipole calculation,
           i.e., atoms that are in the same polarization group as the atom being polarized.
           The default value of 0.0 is used, if the direct-11-scale keyword is not given
           in either the parameter file or the property file.
           """)
   public final double d11scale;
 
   /**
    * The DIRECT_12_SCALE factor is assumed to be 1.0. If this assumption is violated by a keyword,
    * FFX will exit.
    */
   @FFXProperty(name = "direct-12-scale", propertyGroup = ElectrostaticsFunctionalForm, defaultValue = "1.0",
       description = """
           Provides a multiplicative scale factor that is applied to the permanent (direct) field
           due to atoms in 1-2 polarization groups during an induced dipole calculation,
           i.e., atoms that are in polarization groups directly connected to the group containing the atom being polarized.
           The default value of 0.0 is used, if the direct-12-scale keyword is not given
           in either the parameter file or the property file.
           """)
   public final double d12scale;
 
   /**
    * The DIRECT_13_SCALE factor is assumed to be 1.0. If this assumption is violated by a keyword,
    * FFX will exit.
    */
   @FFXProperty(name = "direct-13-scale", propertyGroup = ElectrostaticsFunctionalForm, defaultValue = "1.0",
       description = """
           Provides a multiplicative scale factor that is applied to the permanent (direct) field
           due to atoms in 1-3 polarization groups during an induced dipole calculation,
           i.e., atoms that are in polarization groups separated by one group from the group containing the atom being polarized.
           The default value of 0.0 is used, if the direct-13-scale keyword is not given
           in either the parameter file or the property file.
           """)
   public final double d13scale;
 
   /**
    * The DIRECT_14_SCALE factor is assumed to be 1.0. If this assumption is violated by a keyword,
    * FFX will exit.
    */
   @FFXProperty(name = "direct-14-scale", propertyGroup = ElectrostaticsFunctionalForm, defaultValue = "1.0",
       description = """
           Provides a multiplicative scale factor that is applied to the permanent (direct) field
           due to atoms in 1-4 polarization groups during an induced dipole calculation,
           i.e., atoms that are in polarization groups separated by two groups from the group containing the atom being polarized.
           The default value of 1.0 is used, if the direct-14-scale keyword is not given
           in either the parameter file or the property file.
           """)
   public final double d14scale;
 
   private static final double DEFAULT_POLAR_12_SCALE = 0.0;
   private static final double DEFAULT_POLAR_13_SCALE = 0.0;
   private static final double DEFAULT_POLAR_14_SCALE = 1.0;
   private static final double DEFAULT_POLAR_15_SCALE = 1.0;
 
   /**
    * The interaction energy between a permanent multipole and polarizable site that are 1-2 is scaled
    * by p12scale.
    */
   @FFXProperty(name = "polar-12-scale", propertyGroup = ElectrostaticsFunctionalForm, defaultValue = "0.0",
       description = """
           Provides a multiplicative scale factor that is applied to polarization interactions
           between 1-2 connected atoms located in different polarization groups.
           The default value of 0.0 is used, if the polar-12-scale keyword is not given
           in either the parameter file or the property file.
           """)
   public final double p12scale;
 
   /**
    * The interaction energy between a permanent multipole and polarizable site that are 1-3 is scaled
    * by p13scale.
    */
   @FFXProperty(name = "polar-13-scale", propertyGroup = ElectrostaticsFunctionalForm, defaultValue = "0.0",
       description = """ 
           Provides a multiplicative scale factor that is applied to polarization interactions
           between 1-3 connected atoms located in different polarization groups.
           The default value of 0.0 is used, if the polar-13-scale keyword is not given
           in either the parameter file or the property file.
           """)
   public final double p13scale;
 
   /**
    * The interaction energy between a permanent multipole and polarizable site that are 1-4 is scaled
    * by p14scale.
    */
   @FFXProperty(name = "polar-14-scale", propertyGroup = ElectrostaticsFunctionalForm, defaultValue = "1.0",
       description = """
           Provides a multiplicative scale factor that is applied to polarization interactions
           between 1-4 connected atoms located in different polarization groups.
           The default value of 1.0 is used, if the polar-14-scale keyword is not given
           in either the parameter file or the property file.
           """)
   public final double p14scale;
 
   /**
    * The interaction energy between a permanent multipole and polarizable site that are 1-5 is scaled
    * by p15scale. Only 1.0 is supported.
    */
   @FFXProperty(name = "polar-15-scale", propertyGroup = ElectrostaticsFunctionalForm, defaultValue = "1.0",
       description = """
           Provides a multiplicative scale factor that is applied to polarization interactions
           between 1-5 connected atoms located in different polarization groups.
           The default value of 1.0 is used, if the polar-15-scale keyword is not given
           in either the parameter file or the property file.
           """)
   public final double p15scale;
 
   private static final double DEFAULT_POLAR_12_INTRA = 0.0;
 
   private static final double DEFAULT_POLAR_13_INTRA = 0.0;
 
   private static final double DEFAULT_POLAR_14_INTRA = 0.5;
 
   private static final double DEFAULT_POLAR_15_INTRA = 1.0;
 
   /**
    * An intra-12-scale factor other than 0.0 is not supported and will cause FFX to exit.
    */
   @FFXProperty(name = "polar-12-intra", propertyGroup = ElectrostaticsFunctionalForm, defaultValue = "0.0",
       description = """
           Provides a multiplicative scale factor that is applied to polarization interactions
           between 1-2 connected atoms located in the same polarization group.
           The default value of 0.0 is used, if the polar-12-intra keyword is not given
           in either the parameter file or the property file.
           """)
   public final double intra12Scale;
   /**
    * An intra-13-scale factor other than 0.0 is not supported and will cause FFX to exit.
    */
   @FFXProperty(name = "polar-13-intra", propertyGroup = ElectrostaticsFunctionalForm, defaultValue = "0.0",
       description = """
           Provides a multiplicative scale factor that is applied to polarization interactions
           between 1-3 connected atoms located in the same polarization group.
           The default value of 0.0 is used, if the polar-13-intra keyword is not given
           in either the parameter file or the property file.
           """)
   public final double intra13Scale;
   /**
    * Provides a multiplicative scale factor that is applied to polarization interactions between 1-4
    * connected atoms located in the same polarization group.
    */
   @FFXProperty(name = "polar-14-intra", propertyGroup = ElectrostaticsFunctionalForm, defaultValue = "0.5",
       description = """
           Provides a multiplicative scale factor that is applied to polarization interactions
           between 1-4 connected atoms located in the same polarization group.
           The default value of 0.5 is used, if the polar-14-intra keyword is not given
           in either the parameter file or the property file.
           """)
   public final double intra14Scale;
   /**
    * An intra-15-scale factor other than 1.0 is not supported and will cause FFX to exit.
    */
   @FFXProperty(name = "polar-15-intra", propertyGroup = ElectrostaticsFunctionalForm, defaultValue = "1.0",
       description = """
           Provides a multiplicative scale factor that is applied to polarization interactions
           between 1-5 connected atoms located in the same polarization group.
           The default value of 1.0 is used, if the polar-15-intra keyword is not given
           in either the parameter file or the property file.
           """)
   public final double intra15Scale;
 
   public ScaleParameters(ELEC_FORM elecForm, ForceField forceField) {
     if (elecForm == PAM) {
       double m12 = forceField.getDouble("MPOLE_12_SCALE", DEFAULT_MPOLE_12_SCALE);
       if (m12 > 1.0) {
         m12 = 1.0 / m12;
       }
       m12scale = m12;
       double m13 = forceField.getDouble("MPOLE_13_SCALE", DEFAULT_MPOLE_13_SCALE);
       if (m13 > 1.0) {
         m13 = 1.0 / m13;
       }
       m13scale = m13;
       double m14 = forceField.getDouble("MPOLE_14_SCALE", DEFAULT_MPOLE_14_SCALE);
       if (m14 > 1.0) {
         m14 = 1.0 / m14;
       }
       m14scale = m14;
       double m15 = forceField.getDouble("MPOLE_15_SCALE", DEFAULT_MPOLE_15_SCALE);
       if (m15 > 1.0) {
         m15 = 1.0 / m15;
       }
       m15scale = m15;
     } else {
       double m12 = forceField.getDouble("CHG_12_SCALE", DEFAULT_CHG_12_SCALE);
       if (m12 > 1.0) {
         m12 = 1.0 / m12;
       }
       m12scale = m12;
       double m13 = forceField.getDouble("CHG_13_SCALE", DEFAULT_CHG_13_SCALE);
       if (m13 > 1.0) {
         m13 = 1.0 / m13;
       }
       m13scale = m13;
       double m14 = forceField.getDouble("CHG_14_SCALE", DEFAULT_CHG_14_SCALE);
       if (m14 > 1.0) {
         m14 = 1.0 / m14;
       }
       m14scale = m14;
       double m15 = forceField.getDouble("CHG_15_SCALE", DEFAULT_CHG_15_SCALE);
       if (m15 > 1.0) {
         m15 = 1.0 / m15;
       }
       m15scale = m15;
     }
 
     // Multiplicative scale factors applied to polarization interactions between connected
     // atoms located in the same polarization group.
     intra12Scale = forceField.getDouble("POLAR_12_INTRA", DEFAULT_POLAR_12_INTRA);
     if (intra12Scale != 0.0) {
       logger.severe(format(" Unsupported polar-12-intra parameter: %8.6f", intra12Scale));
     }
     intra13Scale = forceField.getDouble("POLAR_13_INTRA", DEFAULT_POLAR_13_INTRA);
     if (intra13Scale != 0.0) {
       logger.severe(format(" Unsupported polar-13-intra parameter: %8.6f", intra13Scale));
     }
     intra14Scale = forceField.getDouble("POLAR_14_INTRA", DEFAULT_POLAR_14_INTRA);
     intra15Scale = forceField.getDouble("POLAR_15_INTRA", DEFAULT_POLAR_15_INTRA);
     if (intra15Scale != 1.0) {
       logger.severe(format(" Unsupported polar-15-intra parameter: %8.6f", intra15Scale));
     }
 
     // Polarization groups masking rules.
     d11scale = forceField.getDouble("DIRECT_11_SCALE", DEFAULT_DIRECT_11_SCALE);
     d12scale = forceField.getDouble("DIRECT_12_SCALE", DEFAULT_DIRECT_12_SCALE);
     d13scale = forceField.getDouble("DIRECT_13_SCALE", DEFAULT_DIRECT_13_SCALE);
     d14scale = forceField.getDouble("DIRECT_14_SCALE", DEFAULT_DIRECT_14_SCALE);
     if (d12scale != 1.0) {
       logger.severe(format(" Unsupported direct-12-scale parameter: %8.6f", d12scale));
     }
     if (d13scale != 1.0) {
       logger.severe(format(" Unsupported direct-13-scale parameter: %8.6f", d13scale));
     }
     if (d14scale != 1.0) {
       logger.severe(format(" Unsupported direct-14-scale parameter: %8.6f", d14scale));
     }
 
     // Polarization energy masking rules.
     p12scale = forceField.getDouble("POLAR_12_SCALE", DEFAULT_POLAR_12_SCALE);
     p13scale = forceField.getDouble("POLAR_13_SCALE", DEFAULT_POLAR_13_SCALE);
     p14scale = forceField.getDouble("POLAR_14_SCALE", DEFAULT_POLAR_14_SCALE);
     p15scale = forceField.getDouble("POLAR_15_SCALE", DEFAULT_POLAR_15_SCALE);
     if (p15scale != 1.0) {
       logger.severe(format(" Unsupported polar-15-scale parameter: %8.6f", p15scale));
     }
   }
 }