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.parameters;
39
40 import java.util.Comparator;
41 import java.util.Objects;
42 import java.util.logging.Level;
43 import java.util.logging.Logger;
44
45 import static ffx.potential.parameters.ForceField.ForceFieldType.RELATIVESOLV;
46 import static java.lang.Double.parseDouble;
47 import static java.lang.String.format;
48
49 /**
50 * A BaseType for relative solvation energies (intended for nonstandard amino acids).
51 *
52 * @author Michael J. Schnieders
53 * @author Jacob M. Litman
54 * @since 1.0
55 */
56 public class RelativeSolvationType extends BaseType implements Comparator<String> {
57
58 /** A Logger for the RelativeSolvationType class. */
59 private static final Logger logger = Logger.getLogger(RelativeSolvationType.class.getName());
60
61 /** The residue name; */
62 private final String resName;
63 /** THe solvation energy. */
64 private final double solvEnergy;
65
66 /**
67 * Constructor for RelativeSolvationType.
68 *
69 * @param resname a {@link java.lang.String} object.
70 * @param solvEnergy a double.
71 */
72 public RelativeSolvationType(String resname, double solvEnergy) {
73 super(RELATIVESOLV, resname);
74 this.resName = resname;
75 this.solvEnergy = solvEnergy;
76 }
77
78 /**
79 * Construct a RelativeSolvationType from an input string.
80 *
81 * @param input The overall input String.
82 * @param tokens The input String tokenized.
83 * @return a RelativeSolvationType instance.
84 */
85 public static RelativeSolvationType parse(String input, String[] tokens) {
86 if (tokens.length < 3) {
87 logger.log(Level.WARNING, "Invalid RELATIVE_SOLVATION type:\n{0}", input);
88 return null;
89 }
90 String resName = tokens[1];
91 try {
92 double relSolvValue = parseDouble(tokens[2]);
93 return new RelativeSolvationType(resName, relSolvValue);
94 } catch (NumberFormatException ex) {
95 String message = "Exception parsing RELATIVE_SOLVATION type:\n" + input + "\n";
96 logger.log(Level.SEVERE, message, ex);
97 }
98 return null;
99 }
100
101 /** {@inheritDoc} */
102 @Override
103 public int compare(String o1, String o2) {
104 return o1.compareTo(o2);
105 }
106
107 /** {@inheritDoc} */
108 @Override
109 public boolean equals(Object o) {
110 if (o instanceof RelativeSolvationType) {
111 return ((RelativeSolvationType) o).getResName().equals(resName);
112 }
113 return false;
114 }
115
116 /**
117 * Getter for the field <code>resName</code>.
118 *
119 * @return a {@link java.lang.String} object.
120 */
121 public String getResName() {
122 return resName;
123 }
124
125 /**
126 * Getter for the field <code>solvEnergy</code>.
127 *
128 * @return a double.
129 */
130 public double getSolvEnergy() {
131 return solvEnergy;
132 }
133
134 /** {@inheritDoc} */
135 @Override
136 public int hashCode() {
137 return Objects.hash(resName);
138 }
139
140 /** {@inheritDoc} */
141 @Override
142 public String toString() {
143 return format("relative solvation %10s %8.5f", resName, solvEnergy);
144 }
145 }