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.IntByReference;
41 import com.sun.jna.ptr.PointerByReference;
42
43 import java.nio.IntBuffer;
44
45 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_Discrete2DFunction_create;
46 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_Discrete2DFunction_destroy;
47 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_Discrete2DFunction_getFunctionParameters;
48 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_Discrete2DFunction_setFunctionParameters;
49
50 /**
51 * This is a TabulatedFunction that computes a discrete two dimensional function f(x,y).
52 * To evaluate it, x and y are each rounded to the nearest integer and the table element with those
53 * indices is returned. If either index is outside the range [0, size), the result is undefined.
54 */
55 public class Discrete2DFunction extends TabulatedFunction {
56
57 /**
58 * Create a Discrete2DFunction f(x,y) based on a set of tabulated values.
59 *
60 * @param xsize the number of table elements along the x direction
61 * @param ysize the number of table elements along the y direction
62 * @param values the tabulated values of the function f(x,y), ordered so that
63 * values[i+xsize*j] = f(i,j). This must be of length xsize*ysize.
64 */
65 public Discrete2DFunction(int xsize, int ysize, PointerByReference values) {
66 super(OpenMM_Discrete2DFunction_create(xsize, ysize, values));
67 }
68
69 /**
70 * Destroy the discrete 2D function.
71 */
72 @Override
73 public void destroy() {
74 if (pointer != null) {
75 OpenMM_Discrete2DFunction_destroy(pointer);
76 pointer = null;
77 }
78 }
79
80 /**
81 * Get the parameters for the tabulated function.
82 *
83 * @param xsize the number of table elements along the x direction
84 * @param ysize the number of table elements along the y direction
85 * @param values the tabulated values of the function f(x,y), ordered so that
86 * values[i+xsize*j] = f(i,j). This must be of length xsize*ysize.
87 */
88 public void getFunctionParameters(IntByReference xsize, IntByReference ysize, PointerByReference values) {
89 OpenMM_Discrete2DFunction_getFunctionParameters(pointer, xsize, ysize, values);
90 }
91
92 /**
93 * Get the parameters for the tabulated function.
94 *
95 * @param xsize the number of table elements along the x direction
96 * @param ysize the number of table elements along the y direction
97 * @param values the tabulated values of the function f(x,y), ordered so that
98 * values[i+xsize*j] = f(i,j). This must be of length xsize*ysize.
99 */
100 public void getFunctionParameters(IntBuffer xsize, IntBuffer ysize, PointerByReference values) {
101 OpenMM_Discrete2DFunction_getFunctionParameters(pointer, xsize, ysize, values);
102 }
103
104 /**
105 * Set the parameters for the tabulated function.
106 *
107 * @param xsize the number of table elements along the x direction
108 * @param ysize the number of table elements along the y direction
109 * @param values the tabulated values of the function f(x,y), ordered so that
110 * values[i+xsize*j] = f(i,j). This must be of length xsize*ysize.
111 */
112 public void setFunctionParameters(int xsize, int ysize, PointerByReference values) {
113 OpenMM_Discrete2DFunction_setFunctionParameters(pointer, xsize, ysize, values);
114 }
115
116 }