// ******************************************************************************
   //
   // 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 ffx.potential.parsers.OpenMMXmlFilter;
  import ffx.utilities.FFXProperty;
  import org.apache.commons.configuration2.CompositeConfiguration;
  
  import java.net.URL;
  import java.util.ArrayList;
  import java.util.Arrays;
  import java.util.Collection;
  import java.util.EnumMap;
  import java.util.HashMap;
  import java.util.List;
  import java.util.Map;
  import java.util.TreeMap;
  import java.util.logging.Level;
  import java.util.logging.Logger;
  
  import static ffx.utilities.PropertyGroup.PotentialFunctionParameter;
  import static java.lang.String.format;
  
  /**
   * The ForceField class organizes parameters for a molecular mechanics force field.
   *
   * @author Michael J. Schnieders
   * @since 1.0
   */
  @FFXProperty(name = "forcefield", clazz = String.class, propertyGroup = PotentialFunctionParameter, description = """
      [name]
      Provides a name for the force field to be used in the current calculation.
      Its value is usually set in the master force field parameter file for the calculation
      (see the PARAMETERS keyword) instead of in the property file.
      """)
  public class ForceField {
  
    private static final Logger logger = Logger.getLogger(ForceField.class.getName());
    /**
     * A map between a force field name and its internal parameter file.
     */
    private static final Map<ForceFieldName, URL> forceFields = new EnumMap<>(ForceFieldName.class);
  
    static {
      ClassLoader cl = ForceField.class.getClassLoader();
      String prefix = "ffx/potential/parameters/ff/";
      for (ForceFieldName ff : ForceFieldName.values()) {
        forceFields.put(ff, cl.getResource(prefix + ff));
      }
    }
  
    /**
     * The CompositeConfiguration that contains key=value property pairs from a number of sources.
     */
    private final CompositeConfiguration properties;
    private final Map<String, AngleType> angleTypes;
    private final Map<String, AngleType> anglepTypes;
    private final Map<String, AtomType> atomTypes;
    private final Map<String, BioType> bioTypes;
    private final Map<String, BondType> bondTypes;
    private final Map<String, ChargeType> chargeTypes;
    private final Map<String, MultipoleType> multipoleTypes;
    private final Map<String, OutOfPlaneBendType> outOfPlaneBendTypes;
    private final Map<String, PolarizeType> polarizeTypes;
   private final Map<String, StretchBendType> stretchBendTypes;
   private final Map<String, StretchTorsionType> stretchTorsionTypes;
   private final Map<String, AngleTorsionType> angleTorsionTypes;
   private final Map<String, PiOrbitalTorsionType> piOrbitalTorsionTypes;
   private final Map<String, TorsionType> torsionTypes;
   private final Map<String, TorsionType> improperTypes;
   private final Map<String, ImproperTorsionType> imptorsTypes;
   private final Map<String, SoluteType> soluteTypes;
   private final Map<String, TorsionTorsionType> torsionTorsionTypes;
   private final Map<String, UreyBradleyType> ureyBradleyTypes;
   private final Map<String, VDWType> vanderWaalsTypes;
   private final Map<String, VDWType> vanderWaals14Types;
   private final Map<String, VDWPairType> vanderWaalsPairTypes;
   private final Map<String, RelativeSolvationType> relativeSolvationTypes;
   private final Map<ForceFieldType, Map<String, ? extends BaseType>> forceFieldTypes;
   /**
    * URL to the force field parameter file.
    */
   public URL forceFieldURL;
 
   /**
    * ForceField Constructor.
    *
    * @param properties a {@link org.apache.commons.configuration2.CompositeConfiguration}
    *                   object.
    */
   public ForceField(CompositeConfiguration properties) {
     this.properties = properties;
 
     /*
      Each force field "type" implements the "Comparator<String>" interface
      so that passing an "empty" instance of the "type" to its TreeMap
      constructor will keep the types sorted.
     */
     angleTypes = new TreeMap<>(new AngleType(new int[3], 0, new double[1], null));
     anglepTypes = new TreeMap<>(new AngleType(new int[3], 0, new double[1], null, null));
     atomTypes = new TreeMap<>(new AtomType(0, 0, null, null, 0, 0, 0));
     bioTypes = new TreeMap<>(new BioType(0, null, null, 0, null));
     bondTypes = new TreeMap<>(new BondType(new int[2], 0, 0, null));
     chargeTypes = new TreeMap<>(new ChargeType(0, 0));
     soluteTypes = new TreeMap<>(new SoluteType(0, 0.0, 0.0, 0.0));
     multipoleTypes = new TreeMap<>(new MultipoleType(new double[10], null, null, false));
     outOfPlaneBendTypes = new TreeMap<>(new OutOfPlaneBendType(new int[4], 0));
     piOrbitalTorsionTypes = new TreeMap<>(new PiOrbitalTorsionType(new int[2], 0));
     polarizeTypes = new TreeMap<>(new PolarizeType(0, 0, 0, 0, new int[1]));
     stretchBendTypes = new TreeMap<>(new StretchBendType(new int[3], new double[1]));
     stretchTorsionTypes = new TreeMap<>(new StretchTorsionType(new int[4], new double[1]));
     angleTorsionTypes = new TreeMap<>(new AngleTorsionType(new int[4], new double[1]));
     torsionTorsionTypes = new TreeMap<>();
     torsionTypes = new TreeMap<>(
         new TorsionType(new int[4], new double[1], new double[1], new int[1]));
     improperTypes = new TreeMap<>(
         new TorsionType(new int[4], new double[1], new double[1], new int[1]));
     imptorsTypes = new TreeMap<>(new ImproperTorsionType(new int[4], 0.0, 0.0, 2));
     ureyBradleyTypes = new TreeMap<>(new UreyBradleyType(new int[3], 0, 0));
     vanderWaalsTypes = new TreeMap<>(new VDWType(0, 0, 0, 0));
     vanderWaals14Types = new TreeMap<>(new VDWType(0, 0, 0, 0));
     vanderWaalsPairTypes = new TreeMap<>(new VDWPairType(new int[2], 0, 0));
     relativeSolvationTypes = new TreeMap<>(new RelativeSolvationType("", 0.0));
 
     forceFieldTypes = new EnumMap<>(ForceFieldType.class);
     forceFieldTypes.put(ForceFieldType.ANGLE, angleTypes);
     forceFieldTypes.put(ForceFieldType.ANGLEP, anglepTypes);
     forceFieldTypes.put(ForceFieldType.ATOM, atomTypes);
     forceFieldTypes.put(ForceFieldType.BOND, bondTypes);
     forceFieldTypes.put(ForceFieldType.BIOTYPE, bioTypes);
     forceFieldTypes.put(ForceFieldType.CHARGE, chargeTypes);
     forceFieldTypes.put(ForceFieldType.SOLUTE, soluteTypes);
     forceFieldTypes.put(ForceFieldType.OPBEND, outOfPlaneBendTypes);
     forceFieldTypes.put(ForceFieldType.MULTIPOLE, multipoleTypes);
     forceFieldTypes.put(ForceFieldType.PITORS, piOrbitalTorsionTypes);
     forceFieldTypes.put(ForceFieldType.POLARIZE, polarizeTypes);
     forceFieldTypes.put(ForceFieldType.STRBND, stretchBendTypes);
     forceFieldTypes.put(ForceFieldType.STRTORS, stretchTorsionTypes);
     forceFieldTypes.put(ForceFieldType.ANGTORS, angleTorsionTypes);
     forceFieldTypes.put(ForceFieldType.TORSION, torsionTypes);
     forceFieldTypes.put(ForceFieldType.IMPROPER, improperTypes);
     forceFieldTypes.put(ForceFieldType.IMPTORS, imptorsTypes);
     forceFieldTypes.put(ForceFieldType.TORTORS, torsionTorsionTypes);
     forceFieldTypes.put(ForceFieldType.UREYBRAD, ureyBradleyTypes);
     forceFieldTypes.put(ForceFieldType.VDW, vanderWaalsTypes);
     forceFieldTypes.put(ForceFieldType.VDW14, vanderWaals14Types);
     forceFieldTypes.put(ForceFieldType.VDWPR, vanderWaalsPairTypes);
     forceFieldTypes.put(ForceFieldType.RELATIVESOLV, relativeSolvationTypes);
 
     trueImpliedBoolean("ELEC_LAMBDATERM", "GK_LAMBDATERM");
     trueImpliedBoolean("LAMBDATERM", "VDW_LAMBDATERM", "ELEC_LAMBDATERM", "GK_LAMBDATERM");
   }
 
   /**
    * Get for the URL for the named force field.
    *
    * @param forceField a {@link ForceField.ForceFieldName} object.
    * @return a {@link java.net.URL} object.
    */
   public static URL getForceFieldURL(ForceFieldName forceField) {
     if (forceField == null) {
       return null;
     }
     return forceFields.get(forceField);
   }
 
   /**
    * Check if a keyword is a force field type.
    *
    * @param keyword The keyword to check.
    * @return True if the keyword is a force field type.
    */
   public static boolean isForceFieldType(String keyword) {
     keyword = toEnumForm(keyword);
     try {
       ForceFieldType.valueOf(keyword);
       return true;
     } catch (Exception e) {
       // Ignore.
     }
     return false;
   }
 
   /**
    * Enums are uppercase with underscores, but property files use lower case with dashes.
    *
    * @param key an input keyword
    * @return the keyword in Enum form.
    */
   public static String toEnumForm(String key) {
     if (key == null) {
       return null;
     }
     return key.toUpperCase().replace("-", "_");
   }
 
   /**
    * Enums are uppercase with underscores, but property files use lower case with dashes.
    *
    * @param s an input Enum string
    * @return the normalized keyword
    */
   public static String toPropertyForm(String s) {
     if (s == null) {
       return null;
     }
     return s.toLowerCase().replace("_", "-");
   }
 
   /**
    * Add an instance of a force field type. Force Field types are more complicated than simple
    * Strings or doubles, in that they have multiple fields and may occur multiple times.
    *
    * @param <T>  ForceFieldType to add that extends BaseType
    * @param type The ForceFieldType to add.
    */
   @SuppressWarnings("unchecked")
   public <T extends BaseType> void addForceFieldType(T type) {
     if (type == null) {
       logger.info(" Null force field type ignored.");
       return;
     }
 
     Map<String, T> treeMap = (Map<String, T>) forceFieldTypes.get(type.forceFieldType);
     if (treeMap == null) {
       logger.log(Level.INFO, " Unrecognized force field type ignored {0}", type.forceFieldType);
       type.print();
       return;
     }
     if (treeMap.containsKey(type.key)) {
       if (treeMap.get(type.key).toString().equalsIgnoreCase(type.toString())) {
         // Ignore this type if it's identical to an existing type.
         return;
       }
       logger.log(Level.WARNING,
           " A force field entry of type {0} already exists with the key: {1}\n The (discarded) old entry: {2}\n The new entry            : {3}",
           new Object[]{type.forceFieldType, type.key, treeMap.get(type.key).toString(),
               type.toString()});
     }
     treeMap.put(type.key, type);
   }
 
   /**
    * Add a property from an external parameter file.
    *
    * @param property Property string.
    * @param value    double
    */
   public void addProperty(String property, String value) {
     if (property == null) {
       return;
     }
     String key = toPropertyForm(property);
     //        try {
     //            String old = getString(key);
     //            if (old.equalsIgnoreCase(value)) {
     //                return;
     //            }
     //            logger.info(format("  Existing %s  %s", key, old));
     //        } catch (Exception e) {
     //            // Property does not exist yet.
     //        } finally {
     //            properties.addProperty(key, value);
     //            logger.info(format("  Added    %s  %s", key, value));
     //        }
     properties.addProperty(key, value);
   }
 
   /**
    * Clear a property from the force field instance.
    *
    * @param property Property to clear.
    */
   public void clearProperty(String property) {
     properties.clearProperty(property);
   }
 
   /**
    * Append a 2nd ForceField "patch" to the current ForceField. Note that only the force field types
    * are appended; properties are ignored.
    *
    * @param patch The force field patch to append.
    */
   public void append(ForceField patch) {
 
     boolean renumber = patch.getBoolean("renumberPatch", true);
     logger.info(format(" Renumbering Patch: %B", renumber));
 
     if (renumber) {
       // Determine the highest current atom class, atom type and biotype index.
       int classOffset = maxClass();
       int typeOffset = maxType();
       int bioTypeOffset = maxBioType();
 
       int minClass = patch.minClass();
       int minType = patch.minType();
       int minBioType = patch.minBioType();
 
       classOffset -= (minClass - 1);
       typeOffset -= (minType - 1);
       bioTypeOffset -= (minBioType - 1);
 
       patch.renumberForceField(classOffset, typeOffset, bioTypeOffset);
     }
 
     for (AngleType angleType : patch.angleTypes.values()) {
       angleTypes.put(angleType.getKey(), angleType);
     }
 
     for (AngleType angleType : patch.anglepTypes.values()) {
       anglepTypes.put(angleType.getKey(), angleType);
     }
 
     for (AtomType atomType : patch.atomTypes.values()) {
       atomTypes.put(atomType.getKey(), atomType);
     }
 
     for (BioType bioType : patch.bioTypes.values()) {
       bioTypes.put(bioType.getKey(), bioType);
     }
 
     for (BondType bondType : patch.bondTypes.values()) {
       bondTypes.put(bondType.getKey(), bondType);
     }
 
     for (MultipoleType multipoleType : patch.multipoleTypes.values()) {
       multipoleTypes.put(multipoleType.getKey(), multipoleType);
     }
 
     for (OutOfPlaneBendType outOfPlaneBendType : patch.outOfPlaneBendTypes.values()) {
       outOfPlaneBendTypes.put(outOfPlaneBendType.getKey(), outOfPlaneBendType);
     }
 
     for (PiOrbitalTorsionType piOrbitalTorsionType : patch.piOrbitalTorsionTypes.values()) {
       piOrbitalTorsionTypes.put(piOrbitalTorsionType.getKey(), piOrbitalTorsionType);
     }
 
     for (PolarizeType polarizeType : patch.polarizeTypes.values()) {
       polarizeTypes.put(polarizeType.getKey(), polarizeType);
     }
 
     for (StretchBendType stretchBendType : patch.stretchBendTypes.values()) {
       stretchBendTypes.put(stretchBendType.getKey(), stretchBendType);
     }
 
     for (StretchTorsionType stretchTorsionType : patch.stretchTorsionTypes.values()) {
       stretchTorsionTypes.put(stretchTorsionType.getKey(), stretchTorsionType);
     }
 
     for (AngleTorsionType angleTorsionType : patch.angleTorsionTypes.values()) {
       angleTorsionTypes.put(angleTorsionType.getKey(), angleTorsionType);
     }
 
     for (TorsionTorsionType torsionTorsionType : patch.torsionTorsionTypes.values()) {
       torsionTorsionTypes.put(torsionTorsionType.getKey(), torsionTorsionType);
     }
 
     for (TorsionType torsionType : patch.torsionTypes.values()) {
       torsionTypes.put(torsionType.getKey(), torsionType);
     }
 
     for (TorsionType torsionType : patch.improperTypes.values()) {
       torsionTypes.put(torsionType.getKey(), torsionType);
     }
 
     for (ImproperTorsionType improperTorsionType : patch.imptorsTypes.values()) {
       imptorsTypes.put(improperTorsionType.getKey(), improperTorsionType);
     }
 
     for (UreyBradleyType ureyBradleyType : patch.ureyBradleyTypes.values()) {
       ureyBradleyTypes.put(ureyBradleyType.getKey(), ureyBradleyType);
     }
 
     for (VDWType vdwType : patch.vanderWaalsTypes.values()) {
       vanderWaalsTypes.put(vdwType.getKey(), vdwType);
     }
 
     for (VDWType vdwType : patch.vanderWaals14Types.values()) {
       vanderWaals14Types.put(vdwType.getKey(), vdwType);
     }
 
     for (VDWPairType vdwPairType : patch.vanderWaalsPairTypes.values()) {
       vanderWaalsPairTypes.put(vdwPairType.getKey(), vdwPairType);
     }
 
     for (SoluteType soluteType : patch.soluteTypes.values()) {
       soluteTypes.put(soluteType.getKey(), soluteType);
     }
 
     for (RelativeSolvationType rsType : patch.relativeSolvationTypes.values()) {
       relativeSolvationTypes.put(rsType.getKey(), rsType);
     }
 
     // Is this a modified residue patch?
     String modres = patch.getString("MODRES", "false");
     if (!modres.equalsIgnoreCase("false")) {
       logger.info(" Adding modified residue patch.");
       modifiedResidue(modres);
     }
   }
 
   /**
    * getAngleTorsionType
    *
    * @param key a {@link java.lang.String} object.
    * @return a {@link ffx.potential.parameters.AngleTorsionType} object.
    */
   public AngleTorsionType getAngleTorsionType(String key) {
     AngleTorsionType angleTorsionType = angleTorsionTypes.get(key);
     if (angleTorsionType != null) {
       angleTorsionType.angtorunit = getDouble("ANGTORUNIT", AngleTorsionType.DEFAULT_ANGTOR_UNIT);
     }
     return angleTorsionType;
   }
 
   /**
    * Get AngleTorsionTypes.
    *
    * @return The AngleTorsionTypes.
    */
   public Map<String, AngleTorsionType> getAngleTorsionTypes() {
     // Finalize keywords for AngleTorsionTypes.
     for (String key : angleTorsionTypes.keySet()) {
       getAngleTorsionType(key);
     }
     return angleTorsionTypes;
   }
 
   /**
    * getAngleType
    *
    * @param key a {@link java.lang.String} object.
    * @return a {@link ffx.potential.parameters.AngleType} object.
    */
   public AngleType getAngleType(String key) {
     AngleType angleType = angleTypes.get(key);
     if (angleType == null) {
       angleType = anglepTypes.get(key);
     }
     if (angleType != null) {
       angleType.angleUnit = getDouble("ANGLEUNIT", AngleType.DEFAULT_ANGLE_UNIT);
       angleType.cubic = getDouble("ANGLE-CUBIC", AngleType.DEFAULT_ANGLE_CUBIC);
       angleType.quartic = getDouble("ANGLE-QUARTIC", AngleType.DEFAULT_ANGLE_QUARTIC);
       angleType.pentic = getDouble("ANGLE-PENTIC", AngleType.DEFAULT_ANGLE_PENTIC);
       angleType.sextic = getDouble("ANGLE-SEXTIC", AngleType.DEFAULT_ANGLE_SEXTIC);
     }
     return angleType;
   }
 
   /**
    * Get AngleTypes.
    *
    * @return The AngleTypes.
    */
   public Map<String, AngleType> getAngleTypes() {
     // Finalize keywords for Angle Types.
     for (String key : angleTypes.keySet()) {
       getAngleType(key);
     }
     return angleTypes;
   }
 
   public Map<String, AngleType> getAnglepTypes() {
     // Finalize keywords for Anglep Types.
     for (String key : anglepTypes.keySet()) {
       getAngleType(key);
     }
     return anglepTypes;
   }
   
   /**
    * getAngleType
    *
    * @param a1 First AtomType.
    * @param a2 Second AtomType.
    * @param a3 Third AtomType.
    * @return a {@link ffx.potential.parameters.AngleType} object.
    */
   public AngleType getAngleType(AtomType a1, AtomType a2, AtomType a3) {
     int[] c = {a1.atomClass, a2.atomClass, a3.atomClass};
     String key = AngleType.sortKey(c);
     return getAngleType(key);
   }
 
   /**
    * getAtomType
    *
    * @param key a {@link java.lang.String} object.
    * @return a {@link ffx.potential.parameters.AtomType} object.
    */
   public AtomType getAtomType(String key) {
     return atomTypes.get(key);
   }
 
   /**
    * Get AtomTypes.
    *
    * @return the AtomTypes.
    */
   public Map<String, AtomType> getAtomTypes() {
     return atomTypes;
   }
 
   /**
    * getAtomType
    *
    * @param moleculeName a {@link java.lang.String} object.
    * @param atomName     a {@link java.lang.String} object.
    * @return a {@link ffx.potential.parameters.AtomType} object.
    */
   public AtomType getAtomType(String moleculeName, String atomName) {
     for (BioType bioType : bioTypes.values()) {
       if (bioType.moleculeName.equalsIgnoreCase(moleculeName) && bioType.atomName.equalsIgnoreCase(
           atomName)) {
         String key = Integer.toString(bioType.atomType);
         return atomTypes.get(key);
       }
     }
     return null;
   }
 
   /**
    * Getter for the field <code>atomTypes</code>.
    *
    * @param atomType AtomType to find similar examples of.
    * @return Similar atom types.
    */
   public List<AtomType> getSimilarAtomTypes(AtomType atomType) {
     List<AtomType> types = new ArrayList<>();
     for (AtomType type : atomTypes.values()) {
       if (type.atomicNumber == atomType.atomicNumber && type.valence == atomType.valence) {
         types.add(type);
       }
     }
     return types;
   }
 
   /**
    * Getter for the field <code>atomTypes</code>.
    *
    * @param moleculeName a {@link java.lang.String} object.
    * @return a {@link java.util.HashMap} object.
    */
   public HashMap<String, AtomType> getAtomTypes(String moleculeName) {
     HashMap<String, AtomType> types = new HashMap<>();
     for (BioType bioType : bioTypes.values()) {
       if (bioType.moleculeName.equalsIgnoreCase(moleculeName)) {
         String key = Integer.toString(bioType.atomType);
         AtomType type = atomTypes.get(key);
         types.put(bioType.atomName.toUpperCase(), type);
       }
     }
     return types;
   }
 
   /**
    * getBioType.
    *
    * @param moleculeName a {@link java.lang.String} object.
    * @param atomName     a {@link java.lang.String} object.
    * @return a {@link ffx.potential.parameters.BioType} object.
    */
   public BioType getBioType(String moleculeName, String atomName) {
     for (BioType bioType : bioTypes.values()) {
       if (bioType.moleculeName.equalsIgnoreCase(moleculeName) && bioType.atomName.equalsIgnoreCase(
           atomName)) {
         return bioType;
       }
     }
     return null;
   }
 
   /**
    * getBioType
    *
    * @param key a {@link java.lang.String} object.
    * @return a {@link ffx.potential.parameters.BioType} object.
    */
   public BioType getBioType(String key) {
     return bioTypes.get(key);
   }
 
   /**
    * getBioTypeMap.
    *
    * @return a {@link java.util.Map} object.
    */
   public Map<String, BioType> getBioTypeMap() {
     return bioTypes;
   }
 
   /**
    * getBondType
    *
    * @param key a {@link java.lang.String} object.
    * @return a {@link ffx.potential.parameters.BondType} object.
    */
   public BondType getBondType(String key) {
     BondType bondType = bondTypes.get(key);
     if (bondType != null) {
       bondType.bondUnit = getDouble("BONDUNIT", BondType.DEFAULT_BOND_UNIT);
       bondType.cubic = getDouble("BOND_CUBIC", BondType.DEFAULT_BOND_CUBIC);
       bondType.quartic = getDouble("BOND_QUARTIC", BondType.DEFAULT_BOND_QUARTIC);
     }
     return bondType;
   }
 
   /**
    * Get BondTypes.
    *
    * @return the BondTypes.
    */
   public Map<String, BondType> getBondTypes() {
     // Finalize keywords for Bond Types.
     for (String key : bondTypes.keySet()) {
       getBondType(key);
     }
     return bondTypes;
   }
 
   /**
    * getBondType
    *
    * @param a1 First AtomType.
    * @param a2 Second AtomType.
    * @return a {@link ffx.potential.parameters.BondType} object.
    */
   public BondType getBondType(AtomType a1, AtomType a2) {
     int[] c = {a1.atomClass, a2.atomClass};
     String key = BondType.sortKey(c);
     return getBondType(key);
   }
 
   /**
    * getBonds
    *
    * @param moleculeName a {@link java.lang.String} object.
    * @param atomName     a {@link java.lang.String} object.
    * @return an array of {@link java.lang.String} objects.
    */
   public String[] getBonds(String moleculeName, String atomName) {
     for (BioType bioType : bioTypes.values()) {
       if (bioType.moleculeName.equalsIgnoreCase(moleculeName) && bioType.atomName.equalsIgnoreCase(
           atomName)) {
         return bioType.bonds;
       }
     }
     return null;
   }
 
   /**
    * getBoolean
    *
    * @param property The property to return.
    * @return a boolean.
    * @throws java.lang.Exception if any.
    */
   public boolean getBoolean(String property) throws Exception {
     if (property == null) {
       throw new Exception("NULL property");
     }
     String key = toPropertyForm(property);
     if (!properties.containsKey(key)) {
       throw new Exception("Undefined property: " + key);
     }
     return properties.getBoolean(key);
   }
 
   /**
    * getBoolean
    *
    * @param property       The property to return.
    * @param defaultBoolean The default to return.
    * @return a boolean.
    */
   public boolean getBoolean(String property, boolean defaultBoolean) {
     try {
       return getBoolean(property);
     } catch (Exception e) {
       return defaultBoolean;
     }
   }
 
   /**
    * getDouble
    *
    * @param property The property to return.
    * @return The value of the property.
    * @throws java.lang.Exception if any.
    */
   public double getDouble(String property) throws Exception {
     if (property == null) {
       throw new Exception("NULL property");
     }
     String key = toPropertyForm(property);
     if (!properties.containsKey(key)) {
       throw new Exception("Undefined property: " + key);
     }
     return properties.getDouble(key);
   }
 
   /**
    * getDouble
    *
    * @param property      The property to return.
    * @param defaultDouble The default to return.
    * @return The value of the property.
    */
   public double getDouble(String property, Double defaultDouble) {
     try {
       return getDouble(property);
     } catch (Exception e) {
       return defaultDouble;
     }
   }
 
   /**
    * getForceFieldTypeCount
    *
    * @param type a {@link ForceField.ForceFieldType} object.
    * @return The number of ForceFieldTypes of the specified type.
    */
   @SuppressWarnings("unchecked")
   public int getForceFieldTypeCount(ForceFieldType type) {
     TreeMap<String, BaseType> treeMap = (TreeMap<String, BaseType>) forceFieldTypes.get(type);
     if (treeMap == null) {
       logger.log(Level.WARNING, "Unrecognized Force Field Type: {0}", type);
       return 0;
     }
     return treeMap.size();
   }
 
   /**
    * getImproperType
    *
    * @param key a {@link java.lang.String} object.
    * @return a {@link ffx.potential.parameters.TorsionType} object.
    */
   public ImproperTorsionType getImproperType(String key) {
     ImproperTorsionType improperTorsionType = imptorsTypes.get(key);
     if (improperTorsionType != null) {
       double units = getDouble("IMPTORUNIT", ImproperTorsionType.DEFAULT_IMPTOR_UNIT);
       improperTorsionType.impTorUnit = getDouble("IMPTORSUNIT", units);
     }
     return improperTorsionType;
   }
 
   /**
    * getImproperType
    *
    * @return a {@link ffx.potential.parameters.TorsionType} object.
    */
   public Collection<ImproperTorsionType> getImproperTypes() {
     double units = getDouble("IMPTORUNIT", ImproperTorsionType.DEFAULT_IMPTOR_UNIT);
     units = getDouble("IMPTORSUNIT", units);
     for (ImproperTorsionType improperTorsionType : imptorsTypes.values()) {
       improperTorsionType.impTorUnit = units;
     }
     return imptorsTypes.values();
   }
 
   /**
    * getInteger
    *
    * @param property The property to return.
    * @return an int.
    * @throws java.lang.Exception if any.
    */
   public int getInteger(String property) throws Exception {
     if (property == null) {
       throw new Exception("NULL property");
     }
     String key = toPropertyForm(property);
     if (!properties.containsKey(key)) {
       throw new Exception("Undefined property: " + key);
     }
     return properties.getInt(key);
   }
 
   /**
    * getInteger
    *
    * @param property       The property to return.
    * @param defaultInteger The default to return.
    * @return an int.
    */
   public int getInteger(String property, Integer defaultInteger) {
     try {
       return getInteger(property);
     } catch (Exception e) {
       return defaultInteger;
     }
   }
 
   /**
    * getMultipoleType
    *
    * @param key a {@link java.lang.String} object.
    * @return a {@link ffx.potential.parameters.MultipoleType} object.
    */
   public MultipoleType getMultipoleType(String key) {
     return multipoleTypes.get(key);
   }
 
   /**
    * Find the MultipoleType whose key begins with the supplied String. If there are more than one
    * MultipoleType that begins with the key, null is returned.
    *
    * @param key The key to search for.
    * @return The MultipoleType if one and only one match is found.
    */
   public MultipoleType getMultipoleTypeBeginsWith(String key) {
     int count = 0;
     MultipoleType multipoleType = null;
     for (String s : multipoleTypes.keySet()) {
       if (s.startsWith(key + " ")) {
         count++;
         multipoleType = multipoleTypes.get(s);
       }
     }
 
     if (count == 1) {
       return multipoleType;
     }
 
     return null;
   }
 
   /**
    * Find each MultipoleType whose key begins with the supplied String.
    *
    * @param key The key to search for.
    * @return The MultipoleTypes found.
    */
   public List<MultipoleType> getMultipoleTypes(String key) {
     List<MultipoleType> list = new ArrayList<>();
     for (String s : multipoleTypes.keySet()) {
       if (s.startsWith(key + " ")) {
         list.add(multipoleTypes.get(s));
       }
     }
 
     return list;
   }
 
   /**
    * Get MultipoleTypes.
    *
    * @return the MultipoleTypes.
    */
   public Map<String, MultipoleType> getMultipoleTypes() {
     return multipoleTypes;
   }
 
   /**
    * Return all force field types of a given type.
    *
    * @param type The type of force field type to clear.
    * @return a {@link java.util.Map} object.
    */
   public Map<String, ? extends BaseType> getTypes(ForceFieldType type) {
     return forceFieldTypes.get(type);
   }
 
   /**
    * Clear all force field types of a given type.
    *
    * @param type The type of force field type to clear.
    */
   public void clearForceFieldType(ForceFieldType type) {
     Map<String, ? extends BaseType> map = forceFieldTypes.get(type);
     map.clear();
   }
 
   /**
    * getOutOfPlaneBendType
    *
    * @param key a {@link java.lang.String} object.
    * @return a {@link ffx.potential.parameters.OutOfPlaneBendType} object.
    */
   public OutOfPlaneBendType getOutOfPlaneBendType(String key) {
     OutOfPlaneBendType outOfPlaneBendType = outOfPlaneBendTypes.get(key);
     if (outOfPlaneBendType != null) {
       outOfPlaneBendType.opBendUnit = getDouble("OPBENDUNIT", OutOfPlaneBendType.DEFAULT_OPBEND_UNIT);
       outOfPlaneBendType.cubic = getDouble("OPBEND-CUBIC", OutOfPlaneBendType.DEFAULT_OPBEND_CUBIC);
       outOfPlaneBendType.quartic = getDouble("OPBEND-QUARTIC", OutOfPlaneBendType.DEFAULT_OPBEND_QUARTIC);
       outOfPlaneBendType.pentic = getDouble("OPBEND-PENTIC", OutOfPlaneBendType.DEFAULT_OPBEND_PENTIC);
       outOfPlaneBendType.sextic = getDouble("OPBEND-SEXTIC", OutOfPlaneBendType.DEFAULT_OPBEND_SEXTIC);
     }
     return outOfPlaneBendType;
   }
 
   /**
    * Get OutOfPlaneBendTypes.
    *
    * @return the OutOfPlaneBendTypes.
    */
   public Map<String, OutOfPlaneBendType> getOutOfPlaneBendTypes() {
     // Finalize keywords for OutOfPlaneBend Types.
     for (String key : outOfPlaneBendTypes.keySet()) {
       getOutOfPlaneBendType(key);
     }
     return outOfPlaneBendTypes;
   }
 
   /**
    * getOutOfPlaneBendType
    *
    * @param a4 AtomType of fourth atom.
    * @param a0 AtomType of atom 0 of the angle.
    * @param a1 AtomType of atom 1 of the angle (the trigonal atom).
    * @param a2 AtomType of atom 2 of the angle.
    * @return a {@link ffx.potential.parameters.OutOfPlaneBendType} object.
    */
   public OutOfPlaneBendType getOutOfPlaneBendType(AtomType a4, AtomType a0, AtomType a1,
                                                   AtomType a2) {
     int class4 = a4.atomClass;
     int class0 = a0.atomClass;
     int class1 = a1.atomClass;
     int class2 = a2.atomClass;
 
     // First check for an atom4-center-edge-edge type (also checking reversed edges).
     String key = OutOfPlaneBendType.sortKey(new int[]{class4, class1, class0, class2});
     OutOfPlaneBendType outOfPlaneBendType = getOutOfPlaneBendType(key);
     if (outOfPlaneBendType == null) {
       key = OutOfPlaneBendType.sortKey(new int[]{class4, class1, class2, class0});
       outOfPlaneBendType = getOutOfPlaneBendType(key);
     }
 
     // Then, check for a generic OOP bend type atom4-center-any-any
     if (outOfPlaneBendType == null) {
       key = OutOfPlaneBendType.sortKey(new int[]{class4, class1, 0, 0});
       outOfPlaneBendType = getOutOfPlaneBendType(key);
     }
 
     return outOfPlaneBendType;
   }
 
   /**
    * getPiOrbitalTorsionType
    *
    * @param key a {@link java.lang.String} object.
    * @return a {@link PiOrbitalTorsionType} object.
    */
   public PiOrbitalTorsionType getPiOrbitalTorsionType(String key) {
     PiOrbitalTorsionType piOrbitalTorsionType = piOrbitalTorsionTypes.get(key);
     if (piOrbitalTorsionType != null) {
       piOrbitalTorsionType.piTorsUnit = getDouble("PITORSUNIT",
           PiOrbitalTorsionType.DEFAULT_PITORS_UNIT);
     }
     return piOrbitalTorsionType;
   }
 
   /**
    * Get PiOrbitalTorsions.
    *
    * @return the PiOrbitalTorsions.
    */
   public Map<String, PiOrbitalTorsionType> getPiOrbitalTorsionTypes() {
     // Finalize keywords for PiOrbitalTorsion Types.
     for (String key : piOrbitalTorsionTypes.keySet()) {
       getPiOrbitalTorsionType(key);
     }
     return piOrbitalTorsionTypes;
   }
 
   /**
    * getPiOrbitalTorsionType
    *
    * @param a1 AtomType of atom 1.
    * @param a2 AtomType of atom 2.
    * @return {@link PiOrbitalTorsionType} object.
    */
   public PiOrbitalTorsionType getPiOrbitalTorsionType(AtomType a1, AtomType a2) {
     int[] c = new int[2];
     c[0] = a1.atomClass;
     c[1] = a2.atomClass;
     String key = PiOrbitalTorsionType.sortKey(c);
     return getPiOrbitalTorsionType(key);
   }
 
   /**
    * getPolarizeType
    *
    * @param key a {@link java.lang.String} object.
    * @return a {@link ffx.potential.parameters.PolarizeType} object.
    */
   public PolarizeType getPolarizeType(String key) {
     return polarizeTypes.get(key);
   }
 
   /**
    * Get PolarizeTypes.
    *
    * @return the PolarizeTypes.
    */
   public Map<String, PolarizeType> getPolarizeTypes() {
     return polarizeTypes;
   }
 
   /**
    * Getter for the field <code>properties</code>.
    *
    * @return a {@link org.apache.commons.configuration2.CompositeConfiguration} object.
    */
   public CompositeConfiguration getProperties() {
     return properties;
   }
 
   /**
    * Getter for the field <code>relativeSolvationTypes</code>.
    *
    * @return a {@link java.util.HashMap} object.
    */
   public HashMap<String, RelativeSolvationType> getRelativeSolvationTypes() {
     HashMap<String, RelativeSolvationType> types = new HashMap<>();
     for (String key : relativeSolvationTypes.keySet()) {
       types.put(key, relativeSolvationTypes.get(key));
     }
     return types;
   }
 
   /**
    * Get a SoluteType.
    *
    * @param key The class of the atom.
    * @return The SoluteType if its present.
    */
   public SoluteType getSoluteType(String key) {
     return soluteTypes.get(key);
   }
 
   public Map<String, SoluteType> getSoluteTypes() {
     return soluteTypes;
   }
 
   /**
    * getStretchBendType
    *
    * @param key a {@link java.lang.String} object.
    * @return a {@link ffx.potential.parameters.StretchBendType} object.
    */
   public StretchBendType getStretchBendType(String key) {
     StretchBendType stretchBendType = stretchBendTypes.get(key);
     if (stretchBendType != null) {
       stretchBendType.strbndunit = getDouble("STRBNDUNIT", StretchBendType.DEFAULT_STRBND_UNIT);
     }
     return stretchBendType;
   }
 
   /**
    * Get StretchBendTypes.
    *
    * @return the StretchBendTypes.
    */
   public Map<String, StretchBendType> getStretchBendTypes() {
     // Finalize keywords for StretchBend Types.
     for (String key : stretchBendTypes.keySet()) {
       getStretchBendType(key);
     }
     return stretchBendTypes;
   }
 
   /**
    * getStretchBendType
    *
    * @param a1 First AtomType.
    * @param a2 Second AtomType.
    * @param a3 Third AtomType.
    * @return a {@link ffx.potential.parameters.StretchBendType} object.
    */
   public StretchBendType getStretchBendType(AtomType a1, AtomType a2, AtomType a3) {
     int[] c = {a1.atomClass, a2.atomClass, a3.atomClass};
     String key = AngleType.sortKey(c);
     return getStretchBendType(key);
   }
 
   /**
    * getStretchTorsionType
    *
    * @param key a {@link java.lang.String} object.
    * @return a {@link ffx.potential.parameters.StretchTorsionType} object.
    */
   public StretchTorsionType getStretchTorsionType(String key) {
     StretchTorsionType stretchTorsionType = stretchTorsionTypes.get(key);
     if (stretchTorsionType != null) {
       stretchTorsionType.strTorUnit = getDouble("STRTORUNIT", StretchTorsionType.DEFAULT_STRTOR_UNIT);
     }
     return stretchTorsionType;
   }
 
   /**
    * Get StretchTorsionTypes.
    *
    * @return the StretchTorsionTypes.
    */
   public Map<String, StretchTorsionType> getStretchTorsionTypes() {
     // Finalize keywords for StretchTorsion Types.
     for (String key : stretchTorsionTypes.keySet()) {
       getStretchTorsionType(key);
     }
     return stretchTorsionTypes;
   }
 
   /**
    * getBoolean
    *
    * @param property The property to return.
    * @return a String.
    * @throws java.lang.Exception if any.
    */
   public String getString(String property) throws Exception {
     if (property == null) {
       throw new Exception("NULL property");
     }
     String key = toPropertyForm(property);
     if (!properties.containsKey(key)) {
       throw new Exception("Undefined property: " + key);
     }
     return properties.getString(key);
   }
 
   /**
    * getBoolean
    *
    * @param property      The property to return.
    * @param defaultString The default to return.
    * @return a boolean.
    */
   public String getString(String property, String defaultString) {
     try {
       return getString(property);
     } catch (Exception e) {
       return defaultString;
     }
   }
 
   /**
    * getTorsionTorsionType
    *
    * @param key a {@link java.lang.String} object.
    * @return a {@link ffx.potential.parameters.TorsionTorsionType} object.
    */
   public TorsionTorsionType getTorsionTorsionType(String key) {
     TorsionTorsionType torsionTorsionType = torsionTorsionTypes.get(key);
     if (torsionTorsionType != null) {
       torsionTorsionType.torTorUnit = getDouble("TORTORUNIT",
           TorsionTorsionType.DEFAULT_TORTOR_UNIT);
     }
     return torsionTorsionType;
   }
 
   /**
    * Get TorsionTorsionTypes.
    *
    * @return the TorsionTorsionTypes.
    */
   public Map<String, TorsionTorsionType> getTorsionTorsionTypes() {
     // Finalize keywords for TorsionTorsion Types.
     for (String key : torsionTorsionTypes.keySet()) {
       getTorsionTorsionType(key);
     }
     return torsionTorsionTypes;
   }
 
   /**
    * getTorsionType
    *
    * @param key a {@link java.lang.String} object.
    * @return a {@link ffx.potential.parameters.TorsionType} object.
    */
   public TorsionType getTorsionType(String key) {
     TorsionType torsionType = torsionTypes.get(key);
     if (torsionType != null) {
       torsionType.torsionUnit = getDouble("TORSIONUNIT", TorsionType.DEFAULT_TORSION_UNIT);
     }
     return torsionType;
   }
 
   /**
    * Get TorsionTypes.
    *
    * @return the TorsionTypes.
    */
   public Map<String, TorsionType> getTorsionTypes() {
     // Finalize keywords for Torsion Types.
     for (String key : torsionTypes.keySet()) {
       getTorsionType(key);
     }
     return torsionTypes;
   }
 
   /**
    * Find a torsion based on the specified classes.
    *
    * @param c0 Atom class 0.
    * @param c1 Atom class 1.
    * @param c2 Atom class 2.
    * @param c3 Atom class 3.
    * @return A torsion type if it exists.
    */
   private TorsionType getTorsionType(int c0, int c1, int c2, int c3) {
     int[] c = {c0, c1, c2, c3};
     String key = TorsionType.sortKey(c);
     return getTorsionType(key);
   }
 
   /**
    * getTorsionType
    *
    * @param a0 First AtomType.
    * @param a1 Second AtomType.
    * @param a2 Third AtomType.
    * @param a3 Fourth AtomType.
    * @return a {@link ffx.potential.parameters.TorsionType} object.
    */
   public TorsionType getTorsionType(AtomType a0, AtomType a1, AtomType a2, AtomType a3) {
     int c0 = a0.atomClass;
     int c1 = a1.atomClass;
     int c2 = a2.atomClass;
     int c3 = a3.atomClass;
 
     TorsionType torsionType = getTorsionType(c0, c1, c2, c3);
 
     // Single wild card.
     if (torsionType == null) {
       if (c0 > c3) {
         torsionType = getTorsionType(c0, c1, c2, 0);
         if (torsionType == null) {
           torsionType = getTorsionType(0, c1, c2, c3);
         }
       } else {
         torsionType = getTorsionType(0, c1, c2, c3);
         if (torsionType == null) {
           torsionType = getTorsionType(c0, c1, c2, 0);
         }
       }
     }
 
     // Double wild card.
     if (torsionType == null) {
       torsionType = getTorsionType(0, c1, c2, 0);
     }
 
     return torsionType;
   }
 
   /**
    * getUreyBradleyType
    *
    * @param key a {@link java.lang.String} object.
    * @return a {@link ffx.potential.parameters.UreyBradleyType} object.
    */
   public UreyBradleyType getUreyBradleyType(String key) {
     UreyBradleyType ureyBradleyType = ureyBradleyTypes.get(key);
     if (ureyBradleyType != null) {
       ureyBradleyType.ureyUnit = getDouble("UREYUNIT", UreyBradleyType.DEFAULT_UREY_UNIT);
       ureyBradleyType.cubic = getDouble("UREY_CUBIC", UreyBradleyType.DEFAULT_UREY_CUBIC);
       ureyBradleyType.quartic = getDouble("UREY_QUARTIC", UreyBradleyType.DEFAULT_UREY_QUARTIC);
     }
     return ureyBradleyType;
   }
 
   /**
    * Get UreyBradleyTypes.
    *
    * @return the UreyBradleyTypes.
    */
   public Map<String, UreyBradleyType> getUreyBradleyTypes() {
     // Finalize keywords for UreyBradley Types.
     for (String key : ureyBradleyTypes.keySet()) {
       getUreyBradleyType(key);
     }
     return ureyBradleyTypes;
   }
 
   /**
    * getVDW14Type
    *
    * @param key a {@link java.lang.String} object.
    * @return a {@link ffx.potential.parameters.VDWType} object.
    */
   public VDWType getVDW14Type(String key) {
     return vanderWaals14Types.get(key);
   }
 
   /**
    * getVDW14Types
    *
    * @return a {@link java.util.Map} object.
    */
   public Map<String, VDWType> getVDW14Types() {
     return vanderWaals14Types;
   }
 
   /**
    * getVDWType
    *
    * @param key a {@link java.lang.String} object.
    * @return a {@link ffx.potential.parameters.VDWType} object.
    */
   public VDWType getVDWType(String key) {
     return vanderWaalsTypes.get(key);
   }
 
   /**
    * getVDWPairType
    *
    * @param key a {@link java.lang.String} object.
    * @return a {@link ffx.potential.parameters.VDWPairType} object.
    */
   public VDWPairType getVDWPairType(String key) {
     return vanderWaalsPairTypes.get(key);
   }
 
   /**
    * getVDWTypes
    *
    * @return a {@link java.util.Map} object.
    */
   public Map<String, VDWType> getVDWTypes() {
     return vanderWaalsTypes;
   }
 
   /**
    * getVDWPairTypes
    *
    * @return a {@link java.util.Map} object.
    */
   public Map<String, VDWPairType> getVDWPairTypes() {
     return vanderWaalsPairTypes;
   }
 
   /**
    * Checks if a property was specified.
    *
    * @param property String to check.
    * @return Returns true if the property has been specified.
    */
   public boolean hasProperty(String property) {
     if (property == null) {
       return false;
     }
     String key = toPropertyForm(property);
     return properties.containsKey(key);
   }
 
   /**
    * log
    */
   public void log() {
     for (ForceFieldType s : forceFieldTypes.keySet()) {
       log(s.toString());
     }
   }
 
   /**
    * Prints any force field keyword to Standard.out.
    *
    * @param key String
    */
   public void log(String key) {
     ForceFieldType type = ForceFieldType.valueOf(key);
     logger.info(toString(type));
   }
 
   /**
    * print
    */
   public void print() {
     for (ForceFieldType s : forceFieldTypes.keySet()) {
       print(s.toString());
     }
   }
 
   /**
    * print
    *
    * @param key a {@link java.lang.String} object.
    */
   public void print(String key) {
     ForceFieldType type = ForceFieldType.valueOf(key);
     logger.info(toString(type));
   }
 
   /**
    * Renumber ForceField class, type and biotype values.
    *
    * @param classOffset   The class offset.
    * @param typeOffset    The type offset.
    * @param bioTypeOffset The biotype offset.
    */
   public void renumberForceField(int classOffset, int typeOffset, int bioTypeOffset) {
     for (AngleType angleType : angleTypes.values()) {
       angleType.incrementClasses(classOffset);
     }
 
     for (AngleType angleType : anglepTypes.values()) {
       angleType.incrementClasses(classOffset);
     }
 
     for (AtomType atomType : atomTypes.values()) {
       atomType.incrementClassAndType(classOffset, typeOffset);
     }
 
     for (BioType bioType : bioTypes.values()) {
       bioType.incrementIndexAndType(bioTypeOffset, typeOffset);
     }
 
     for (BondType bondType : bondTypes.values()) {
       bondType.incrementClasses(classOffset);
     }
 
     for (MultipoleType multipoleType : multipoleTypes.values()) {
       multipoleType.incrementType(typeOffset);
     }
 
     for (OutOfPlaneBendType outOfPlaneBendType : outOfPlaneBendTypes.values()) {
       outOfPlaneBendType.incrementClasses(classOffset);
     }
 
     for (PiOrbitalTorsionType piOrbitalTorsionType : piOrbitalTorsionTypes.values()) {
       piOrbitalTorsionType.incrementClasses(classOffset);
     }
 
     for (PolarizeType polarizeType : polarizeTypes.values()) {
       polarizeType.incrementType(typeOffset);
     }
 
     for (StretchBendType stretchBendType : stretchBendTypes.values()) {
       stretchBendType.incrementClasses(classOffset);
     }
 
     for (StretchTorsionType stretchTorsionType : stretchTorsionTypes.values()) {
       stretchTorsionType.incrementClasses(classOffset);
     }
 
     for (AngleTorsionType angleTorsionType : angleTorsionTypes.values()) {
       angleTorsionType.incrementClasses(classOffset);
     }
 
     for (TorsionTorsionType torsionTorsionType : torsionTorsionTypes.values()) {
       torsionTorsionType.incrementClasses(classOffset);
     }
 
     for (TorsionType torsionType : torsionTypes.values()) {
       torsionType.incrementClasses(classOffset);
     }
 
     for (TorsionType torsionType : improperTypes.values()) {
       torsionType.incrementClasses(classOffset);
     }
 
     for (ImproperTorsionType improperTorsionType : imptorsTypes.values()) {
       improperTorsionType.incrementClasses(classOffset);
     }
 
     for (UreyBradleyType ureyBradleyType : ureyBradleyTypes.values()) {
       ureyBradleyType.incrementClasses(classOffset);
     }
 
     for (VDWType vanderWaalsType : vanderWaalsTypes.values()) {
       vanderWaalsType.incrementClass(classOffset);
     }
 
     for (VDWType vanderWaals14Type : vanderWaals14Types.values()) {
       vanderWaals14Type.incrementClass(classOffset);
     }
 
     for (VDWPairType vanderWaalsPairType : vanderWaalsPairTypes.values()) {
       vanderWaalsPairType.incrementClasses(classOffset);
     }
 
     for (SoluteType soluteType : soluteTypes.values()) {
       soluteType.incrementType(typeOffset);
     }
   }
 
   /**
    * The AngleFunction in use by this ForceField.
    *
    * @param angleFunction The AngleFunction to use.
    */
   public void setAngleFunction(AngleType.AngleFunction angleFunction) {
     for (AngleType angleType : anglepTypes.values()) {
       angleType.setAngleFunction(angleFunction);
     }
     for (AngleType angleType : angleTypes.values()) {
       angleType.setAngleFunction(angleFunction);
     }
   }
 
   /**
    * The BondFunction in use by this ForceField.
    *
    * @param bondFunction The BondFunction to use.
    */
   public void setBondFunction(BondType.BondFunction bondFunction) {
     for (BondType bondType : bondTypes.values()) {
       bondType.setBondFunction(bondFunction);
     }
   }
 
   /**
    * Return a String for any Force Field keyword.
    *
    * @param type ForceFieldType
    * @return String
    */
   public String toString(ForceFieldType type) {
     StringBuilder sb = new StringBuilder("\n");
     Map<String, ? extends BaseType> t = forceFieldTypes.get(type);
 
     if (t.isEmpty()) {
       return "";
     }
 
     for (Object o : t.values()) {
       sb.append(o.toString()).append("\n");
     }
     return sb.toString();
   }
 
   /**
    * {@inheritDoc}
    */
   @Override
   public String toString() {
     String forceFieldName;
     try {
       forceFieldName = getString("FORCEFIELD");
     } catch (Exception ex) {
       forceFieldName = "Unknown";
     }
     return forceFieldName;
   }
 
   /**
    * toString
    *
    * @param key a {@link java.lang.String} object.
    * @return a {@link java.lang.String} object.
    */
   public String toString(String key) {
     if (key == null) {
       return null;
     }
 
     key = toPropertyForm(key);
 
     if (properties.containsKey(key)) {
       List<Object> l = properties.getList(key);
       return key + " " + Arrays.toString(l.toArray());
     } else {
       return key + " is not defined.";
     }
   }
 
   /**
    * toStringBuffer
    *
    * @return Returns a StringBuffer representation of the ForceField.
    */
   public StringBuffer toStringBuffer() {
     StringBuffer sb = new StringBuffer();
     for (ForceFieldType s : forceFieldTypes.keySet()) {
       ForceFieldType type = ForceFieldType.valueOf(s.toString());
       sb.append(toString(type));
     }
     return sb;
   }
 
   /**
    * Uses OpenMMXmlFilter to create an XML file of the force field usable by OpenMM.
    */
   public void toXML() throws Exception {
     OpenMMXmlFilter xmlFilter = new OpenMMXmlFilter(this);
     xmlFilter.toXML();
   }
 
   /**
    * All atoms whose atomName begins with <code>name</code> for the given molecule will be updated to
    * the new type. For an atomName such as CD, it will map to both CD1 and CD2.
    *
    * @param molecule The molecule name.
    * @param atom     The atom name.
    * @param newType  The new atom type.
    * @return The AtomType that was replaced.
    */
   private AtomType updateBioType(String molecule, String atom, int newType) {
     int oldType = 0;
     for (BioType bioType : bioTypes.values()) {
       if (bioType.moleculeName.equalsIgnoreCase(molecule)) {
         if (atom.length() <= bioType.atomName.length()) {
           if (bioType.atomName.toUpperCase().startsWith(atom.toUpperCase())) {
             oldType = bioType.atomType;
             bioType.atomType = newType;
           }
         }
       }
     }
     return getAtomType(Integer.toString(oldType));
   }
 
   /**
    * Patches that add new atom classes/types that bond to existing atom classes/types require
    * "hybrid" force field types that include a mixture of new and existing types.
    *
    * @param typeMap    A look-up from new types to existing types.
    * @param patchTypes a {@link java.util.HashMap} object.
    */
   private void patchClassesAndTypes(HashMap<AtomType, AtomType> typeMap,
                                     HashMap<String, AtomType> patchTypes) {
 
     for (BondType bondType : bondTypes.values().toArray(new BondType[0])) {
       BondType newType = bondType.patchClasses(typeMap);
       if (newType != null) {
         logger.info(" " + newType);
         addForceFieldType(newType);
       }
     }
 
     for (AngleType angleType : angleTypes.values().toArray(new AngleType[0])) {
       AngleType newType = angleType.patchClasses(typeMap);
       if (newType != null) {
         logger.info(" " + newType);
         addForceFieldType(newType);
       }
     }
 
     for (OutOfPlaneBendType outOfPlaneBendType : outOfPlaneBendTypes.values()
         .toArray(new OutOfPlaneBendType[0])) {
       OutOfPlaneBendType newType = outOfPlaneBendType.patchClasses(typeMap);
       if (newType != null) {
         logger.info(" " + newType);
         addForceFieldType(newType);
       }
     }
 
     for (PiOrbitalTorsionType piOrbitalTorsionType : piOrbitalTorsionTypes.values()
         .toArray(new PiOrbitalTorsionType[0])) {
       PiOrbitalTorsionType newType = piOrbitalTorsionType.patchClasses(typeMap);
       if (newType != null) {
         logger.info(" " + newType);
         addForceFieldType(newType);
       }
     }
 
     for (StretchBendType stretchBendType : stretchBendTypes.values()
         .toArray(new StretchBendType[0])) {
       StretchBendType newType = stretchBendType.patchClasses(typeMap);
       if (newType != null) {
         logger.info(" " + newType);
         addForceFieldType(newType);
       }
     }
 
     /* for (TorsionTorsionType torsionTorsionType :
      * torsionTorsionTypes.values().toArray(new TorsionTorsionType[0])) {
      * String currentKey = torsionTorsionType.key;
      * torsionTorsionType.patchClasses(typeMap); if
      * (!torsionTorsionType.key.equals(currentKey)) {
      * torsionTorsionTypes.remove(currentKey);
      * addForceFieldType(torsionTorsionType); } }
      */
 
     for (TorsionType torsionType : torsionTypes.values().toArray(new TorsionType[0])) {
       TorsionType newType = torsionType.patchClasses(typeMap);
       if (newType != null) {
         logger.info(" " + newType);
         addForceFieldType(newType);
       }
     }
 
     /*
     for (ImproperTorsionType improperType : imptorsTypes.values().toArray(new ImproperTorsionType[0])) {
         String currentKey = improperType.key;
         improperType.patchClasses(typeMap);
         if (!improperType.key.equals(currentKey)) {
             torsionTypes.remove(currentKey);
             addForceFieldType(improperType);
         }
     }
 
     for (UreyBradleyType ureyBradleyType : ureyBradleyTypes.values().toArray(new UreyBradleyType[0])) {
         String currentKey = ureyBradleyType.key;
         ureyBradleyType.patchClasses(typeMap);
         if (!ureyBradleyType.key.equals(currentKey)) {
             ureyBradleyTypes.remove(currentKey);
             addForceFieldType(ureyBradleyType);
         }
     } */
 
     for (MultipoleType multipoleType : multipoleTypes.values().toArray(new MultipoleType[0])) {
       MultipoleType newType = multipoleType.patchTypes(typeMap);
       if (newType != null) {
         logger.info(" " + newType);
         addForceFieldType(newType);
       }
     }
 
     try {
       for (AtomType atomType : patchTypes.values()) {
         PolarizeType polarizeType = getPolarizeType(atomType.key);
         if (polarizeType != null && polarizeType.patchTypes(typeMap)) {
           logger.info(" " + polarizeType);
         }
       }
     } catch (Exception e) {
       // Inefficient hack. Should actually check if polarizeTypes are necessary.
     }
   }
 
   /**
    * Returns the minimum atom class value.
    *
    * @return The minimum atom class value.
    */
   private int minClass() {
     int minClass = maxClass();
     for (AtomType type : atomTypes.values()) {
       if (type.atomClass < minClass) {
         minClass = type.atomClass;
       }
     }
     return minClass;
   }
 
   /**
    * Returns the minimum atom type value.
    *
    * @return The minimum atom type value.
    */
   private int minType() {
     int minType = maxType();
     for (String key : atomTypes.keySet()) {
       int type = Integer.parseInt(key);
       if (type < minType) {
         minType = type;
       }
     }
     return minType;
   }
 
   /**
    * Returns the minimum Biotype value.
    *
    * @return The minimum Biotype value.
    */
   private int minBioType() {
     int minBioType = maxBioType();
     for (String key : bioTypes.keySet()) {
       int type = Integer.parseInt(key);
       if (type < minBioType) {
         minBioType = type;
       }
     }
     return minBioType;
   }
 
   /**
    * Returns the maximum atom class value.
    *
    * @return The maximum atom class value.
    */
   private int maxClass() {
     int maxClass = 0;
     for (AtomType type : atomTypes.values()) {
       if (type.atomClass > maxClass) {
         maxClass = type.atomClass;
       }
     }
     return maxClass;
   }
 
   /**
    * Returns the maximum atom type value.
    *
    * @return The maximum atom type value.
    */
   private int maxType() {
     int maxType = 0;
     for (String key : atomTypes.keySet()) {
       int type = Integer.parseInt(key);
       if (type > maxType) {
         maxType = type;
       }
     }
     return maxType;
   }
 
   /**
    * Returns the maximum Biotype.
    *
    * @return The maximum Biotype.
    */
   private int maxBioType() {
     int maxBioType = 0;
     for (String key : bioTypes.keySet()) {
       int type = Integer.parseInt(key);
       if (type > maxBioType) {
         maxBioType = type;
       }
     }
     return maxBioType;
   }
 
   private void modifiedResidue(String modres) {
     String[] tokens = modres.trim().split(" +");
     String modResname = tokens[0].toUpperCase();
     String stdName = tokens[1].toUpperCase();
     HashMap<String, AtomType> patchAtomTypes = getAtomTypes(modResname);
     HashMap<String, AtomType> stdAtomTypes = getAtomTypes(stdName);
 
     HashMap<String, AtomType> patchTypes = new HashMap<>();
     int len = tokens.length;
     for (int i = 2; i < len; i++) {
       String atomName = tokens[i].toUpperCase();
       if (!patchTypes.containsKey(atomName) && patchAtomTypes.containsKey(atomName)) {
         AtomType type = patchAtomTypes.get(atomName);
         patchTypes.put(atomName, type);
       }
     }
 
     HashMap<AtomType, AtomType> typeMap = new HashMap<>();
     for (String atomName : stdAtomTypes.keySet()) {
       boolean found = false;
       for (int i = 2; i < len; i++) {
         if (atomName.equalsIgnoreCase(tokens[i])) {
           found = true;
           break;
         }
       }
       if (!found) {
         AtomType stdType = stdAtomTypes.get(atomName);
         // Edit new BioType records to point to an existing force field type.
         AtomType patchType = updateBioType(modResname, atomName, stdType.type);
         if (patchType != null) {
           typeMap.put(patchType, stdType);
           logger.info(" " + patchType + " -> " + stdType);
         }
       }
     }
 
     patchClassesAndTypes(typeMap, patchTypes);
   }
 
   /**
    * If some set of other boolean values imply another boolean is true, set that implied boolean to
    * true.
    *
    * <p>First designed for LAMBDATERM, which is implied by any of VDW_LAMBDATERM, ELEC_LAMBDATERM,
    * or GK_LAMBDATERM.
    *
    * @param toSet         Property to set true if otherBooleans true.
    * @param otherBooleans Properties that imply toSet is true.
    */
   private void trueImpliedBoolean(String toSet, String... otherBooleans) {
     // Short-circuit if it's already true.
     if (getBoolean(toSet, false)) {
       return;
     }
     // Check all the other booleans that imply toSet.
     for (String otherBool : otherBooleans) {
       if (getBoolean(otherBool, false)) {
         addProperty(toSet, "true");
         logger.info(format(" Setting implied boolean %s true due to boolean %s", toSet, otherBool));
       }
     }
   }
 
   /**
    * Check for self-consistent polarization groups.
    */
   private void checkPolarizationTypes() {
     boolean change = false;
     for (String key : polarizeTypes.keySet()) {
       PolarizeType polarizeType = polarizeTypes.get(key);
       int orig = Integer.parseInt(key);
       int[] types = polarizeType.polarizationGroup;
       if (types == null) {
         continue;
       }
 
       for (int type : types) {
         String key2 = Integer.toString(type);
         PolarizeType polarizeType2 = polarizeTypes.get(key2);
         if (polarizeType2 == null) {
           logger.severe(
               format("Polarize type %s references nonexistant polarize type %s.", key, key2));
           continue;
         }
         int[] types2 = polarizeType2.polarizationGroup;
         if (types2 == null) {
           polarizeType2.add(orig);
           change = true;
           continue;
         }
         boolean found = false;
         for (int type2 : types2) {
           for (int type3 : types) {
             if (type2 == type3) {
               found = true;
               break;
             }
           }
           if (!found) {
             polarizeType.add(type2);
             change = true;
           }
         }
       }
     }
     if (change) {
       checkPolarizationTypes();
     }
   }
 
   public enum ELEC_FORM {
     PAM, FIXED_CHARGE
   }
 
   /**
    * Available force fields.
    */
   public enum ForceFieldName {
     AMBER_1994, AMBER_1996, AMBER_1998, AMBER_1999, AMBER_1999_SB, AMOEBA_2004, AMOEBA_2009, AMOEBA_BIO_2009, AMOEBA_BIO_2018, AMOEBA_BIO_2018_CPHMD, AMOEBA_NUC_2017, AMOEBA_PROTEIN_2004, AMOEBA_PROTEIN_2013, AMOEBA_WATER_2003, AMOEBA_WATER_2014, CHARMM_22, CHARMM_22_CMAP, IAMOEBA_WATER, OPLS_AA, OPLS_AAL
   }
 
   public enum ForceFieldType {
     KEYWORD, ANGLE, ANGLEP, ANGTORS, ATOM, BIOTYPE, BOND, CHARGE, IMPROPER, IMPTORS, MULTIPOLE, OPBEND, PITORS, POLARIZE, SOLUTE, STRBND, STRTORS, TORSION, TORTORS, UREYBRAD, VDW, VDW14, VDWPR, VDWPAIR, RELATIVESOLV
   }
 
 }