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.openmm;
39
40 import com.sun.jna.ptr.PointerByReference;
41
42 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_Discrete1DFunction_create;
43 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_Discrete1DFunction_destroy;
44 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_Discrete1DFunction_getFunctionParameters;
45 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_Discrete1DFunction_setFunctionParameters;
46
47 /**
48 * This is a TabulatedFunction that computes a discrete one dimensional function f(x).
49 * To evaluate it, x is rounded to the nearest integer and the table element with that
50 * index is returned. If the index is outside the range [0, size), the result is undefined.
51 */
52 public class Discrete1DFunction extends TabulatedFunction {
53
54 /**
55 * Create a Discrete1DFunction f(x) based on a set of tabulated values.
56 *
57 * @param values the tabulated values of the function f(x)
58 */
59 public Discrete1DFunction(PointerByReference values) {
60 super(OpenMM_Discrete1DFunction_create(values));
61 }
62
63 /**
64 * Destroy the discrete 1D function.
65 */
66 @Override
67 public void destroy() {
68 if (pointer != null) {
69 OpenMM_Discrete1DFunction_destroy(pointer);
70 pointer = null;
71 }
72 }
73
74 /**
75 * Get the parameters for the tabulated function.
76 *
77 * @param values the tabulated values of the function f(x)
78 */
79 public void getFunctionParameters(PointerByReference values) {
80 OpenMM_Discrete1DFunction_getFunctionParameters(pointer, values);
81 }
82
83 /**
84 * Set the parameters for the tabulated function.
85 *
86 * @param values the tabulated values of the function f(x)
87 */
88 public void setFunctionParameters(PointerByReference values) {
89 OpenMM_Discrete1DFunction_setFunctionParameters(pointer, values);
90 }
91
92 }