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.DoubleByReference;
41 import com.sun.jna.ptr.PointerByReference;
42
43 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_Continuous1DFunction_create;
44 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_Continuous1DFunction_destroy;
45 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_Continuous1DFunction_getFunctionParameters;
46 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_Continuous1DFunction_setFunctionParameters;
47
48 /**
49 * This is a TabulatedFunction that computes a continuous one dimensional function.
50 */
51 public class Continuous1DFunction extends TabulatedFunction {
52
53 /**
54 * Create a Continuous1DFunction f(x) based on a set of tabulated values.
55 *
56 * @param values the tabulated values of the function f(x) at uniformly spaced values of x between min
57 * and max. A natural cubic spline is used to interpolate between the tabulated values.
58 * The function is assumed to be zero for x < min or x > max.
59 * @param min the value of x corresponding to the first element of values
60 * @param max the value of x corresponding to the last element of values
61 * @param periodic whether the interpolated function is periodic
62 */
63 public Continuous1DFunction(PointerByReference values, double min, double max, boolean periodic) {
64 super(OpenMM_Continuous1DFunction_create(values, min, max, periodic ? 1 : 0));
65 }
66
67 /**
68 * Destroy the continuous 1D function.
69 */
70 @Override
71 public void destroy() {
72 if (pointer != null) {
73 OpenMM_Continuous1DFunction_destroy(pointer);
74 pointer = null;
75 }
76 }
77
78 /**
79 * Get the parameters for the tabulated function.
80 *
81 * @param values the tabulated values of the function f(x) at uniformly spaced values of x between min
82 * and max. A natural cubic spline is used to interpolate between the tabulated values.
83 * The function is assumed to be zero for x < min or x > max.
84 * @param min the value of x corresponding to the first element of values
85 * @param max the value of x corresponding to the last element of values
86 */
87 public void getFunctionParameters(PointerByReference values, DoubleByReference min, DoubleByReference max) {
88 OpenMM_Continuous1DFunction_getFunctionParameters(pointer, values, min, max);
89 }
90
91 /**
92 * Set the parameters for the tabulated function.
93 *
94 * @param values the tabulated values of the function f(x) at uniformly spaced values of x between min
95 * and max. A natural cubic spline is used to interpolate between the tabulated values.
96 * The function is assumed to be zero for x < min or x > max.
97 * @param min the value of x corresponding to the first element of values
98 * @param max the value of x corresponding to the last element of values
99 */
100 public void setFunctionParameters(PointerByReference values, double min, double max) {
101 OpenMM_Continuous1DFunction_setFunctionParameters(pointer, values, min, max);
102 }
103 }