1 // ******************************************************************************
2 //
3 // Title: Force Field X.
4 // Description: Force Field X - Software for Molecular Biophysics.
5 // Copyright: Copyright (c) Michael J. Schnieders 2001-2025.
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 }