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1   // ******************************************************************************
2   //
3   // Title:       Force Field X.
4   // Description: Force Field X - Software for Molecular Biophysics.
5   // Copyright:   Copyright (c) Michael J. Schnieders 2001-2024.
6   //
7   // This file is part of Force Field X.
8   //
9   // Force Field X is free software; you can redistribute it and/or modify it
10  // under the terms of the GNU General Public License version 3 as published by
11  // the Free Software Foundation.
12  //
13  // Force Field X is distributed in the hope that it will be useful, but WITHOUT
14  // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
15  // FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
16  // details.
17  //
18  // You should have received a copy of the GNU General Public License along with
19  // Force Field X; if not, write to the Free Software Foundation, Inc., 59 Temple
20  // Place, Suite 330, Boston, MA 02111-1307 USA
21  //
22  // Linking this library statically or dynamically with other modules is making a
23  // combined work based on this library. Thus, the terms and conditions of the
24  // GNU General Public License cover the whole combination.
25  //
26  // As a special exception, the copyright holders of this library give you
27  // permission to link this library with independent modules to produce an
28  // executable, regardless of the license terms of these independent modules, and
29  // to copy and distribute the resulting executable under terms of your choice,
30  // provided that you also meet, for each linked independent module, the terms
31  // and conditions of the license of that module. An independent module is a
32  // module which is not derived from or based on this library. If you modify this
33  // library, you may extend this exception to your version of the library, but
34  // you are not obligated to do so. If you do not wish to do so, delete this
35  // exception statement from your version.
36  //
37  // ******************************************************************************
38  package ffx.potential.utils;
39  
40  import java.io.Serial;
41  
42  /**
43   * This Exception class indicates an error in calculating energy or gradients. Expected behavior is
44   * that it will be caught by Potential.energy(), resulting in any necessary cleanup. Then, if the
45   * causeSevere flag is set true, ForceFieldEnergy will issue a <code>logger.severe</code> (resulting
46   * in exit). Otherwise, ForceFieldEnergy will simply rethrow the exception. The default is to rethrow
47   * the exception.
48   *
49   * @author Jacob Litman
50   * @author Michael J. Schnieders
51   * @since 1.0
52   */
53  public class EnergyException extends ArithmeticException {
54  
55    @Serial
56    private static final long serialVersionUID = 1L;
57  
58    private final double energy;
59    private final boolean causeSevere;
60  
61    /** Constructor for EnergyException. */
62    public EnergyException() {
63      super();
64      causeSevere = false;
65      energy = Double.NaN;
66    }
67  
68    /**
69     * Constructor for EnergyException.
70     *
71     * @param str a {@link java.lang.String} object.
72     */
73    public EnergyException(String str) {
74      super(str);
75      causeSevere = false;
76      energy = Double.NaN;
77    }
78  
79    /**
80     * Constructor for EnergyException.
81     *
82     * @param str a {@link java.lang.String} object.
83     * @param causeSevere a boolean.
84     */
85    public EnergyException(String str, boolean causeSevere) {
86      super(str);
87      this.causeSevere = causeSevere;
88      energy = Double.NaN;
89    }
90  
91    /**
92     * Constructor for EnergyException.
93     *
94     * @param str a {@link java.lang.String} object.
95     * @param causeSevere a boolean.
96     */
97    public EnergyException(String str, boolean causeSevere, double energy) {
98      super(str);
99      this.causeSevere = causeSevere;
100     this.energy = energy;
101   }
102 
103   /**
104    * Return the reported Energy.
105    *
106    * @return Energy.
107    */
108   public double getEnergy() {
109     return energy;
110   }
111 
112   /**
113    * doCauseSevere.
114    *
115    * @return a boolean.
116    */
117   public boolean doCauseSevere() {
118     return causeSevere;
119   }
120 }