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.xray.solvent;
39
40 import java.util.logging.Logger;
41
42 import static java.lang.String.format;
43
44 /**
45 * Enum representing different solvent modeling approaches.
46 */
47 public enum SolventModel {
48
49 /**
50 * Do not model solvent scattering.
51 */
52 NONE,
53 /**
54 * The classic binary (0, 1) model.
55 */
56 BINARY,
57 /**
58 * Smooth the boundary of the classic model using Gaussians.
59 */
60 GAUSSIAN,
61 /**
62 * Smooth the boundar of the classic model using a cubic polynomial switch (default).
63 */
64 POLYNOMIAL;
65
66 // Private logger for the parse method.
67 private static final Logger logger = Logger.getLogger(SolventModel.class.getName());
68
69 /**
70 * Parse a solvent model string and return a SolventModel enum.
71 *
72 * @param solventName The solvent model String.
73 * @return The SolventModel to use.
74 */
75 public static SolventModel parse(String solventName) {
76 try {
77 return valueOf(solventName.trim().toUpperCase());
78 } catch (Exception e) {
79 logger.info(format(" %s was not recognized; Polynomial solvent model selected.", solventName));
80 return POLYNOMIAL;
81 }
82 }
83
84
85 }