1 // ******************************************************************************
2 //
3 // Title: Force Field X.
4 // Description: Force Field X - Software for Molecular Biophysics.
5 // Copyright: Copyright (c) Michael J. Schnieders 2001-2024.
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.Memory;
41 import com.sun.jna.Pointer;
42 import com.sun.jna.ptr.PointerByReference;
43 import edu.uiowa.jopenmm.OpenMMLibrary;
44
45 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_Platform_destroy;
46 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_Platform_getName;
47 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_Platform_getNumPlatforms;
48 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_Platform_getOpenMMVersion;
49 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_Platform_getPlatformByName;
50 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_Platform_getPluginLoadFailures;
51 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_Platform_getSpeed;
52 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_Platform_loadPluginsFromDirectory;
53
54 /**
55 * A Platform defines an implementation of all the kernels needed to perform some calculation.
56 * More precisely, a Platform object acts as a registry for a set of KernelFactory
57 * objects which together implement the kernels. The Platform class, in turn, provides a
58 * static registry of all available Platform objects.
59 */
60 public class Platform {
61
62 /**
63 * OpenMM Platform pointer.
64 */
65 private PointerByReference pointer;
66
67 /**
68 * OpenMM Platform constructor.
69 *
70 * @param platformName The name of the OpenMM Platform.
71 */
72 public Platform(String platformName) {
73 pointer = OpenMM_Platform_getPlatformByName(platformName);
74 }
75
76 /**
77 * Get the OpenMM Platform pointer.
78 *
79 * @return The OpenMM Platform pointer.
80 */
81 public PointerByReference getPointer() {
82 return pointer;
83 }
84
85 /**
86 * Get the name of the OpenMM Platform.
87 *
88 * @return The name of the OpenMM Platform.
89 */
90 public String getName() {
91 Pointer name = OpenMM_Platform_getName(pointer);
92 return name.getString(0);
93 }
94
95 /**
96 * Get an estimate of how fast this Platform class is.
97 *
98 * @return The speed of the OpenMM Platform.
99 */
100 public double getSpeed() {
101 return OpenMM_Platform_getSpeed(pointer);
102 }
103
104 /**
105 * Set an OpenMM Platform property.
106 */
107 public void setPropertyDefaultValue(String propertyName, String defaultValue) {
108 Pointer name = pointerForString(propertyName);
109 Pointer value = pointerForString(defaultValue);
110 OpenMMLibrary.OpenMM_Platform_setPropertyDefaultValue(pointer, name, value);
111 }
112
113 /**
114 * Get the number of OpenMM Platforms.
115 *
116 * @return The number of OpenMM Platforms.
117 */
118 public static int getNumPlatforms() {
119 return OpenMM_Platform_getNumPlatforms();
120 }
121
122 /**
123 * Get the OpenMM version.
124 *
125 * @return The version of OpenMM.
126 */
127 public static String getOpenMMVersion() {
128 Pointer version = OpenMM_Platform_getOpenMMVersion();
129 return version.getString(0);
130 }
131
132 /**
133 * Load plugins from a directory.
134 *
135 * @param directory The directory to load plugins from.
136 * @return The OpenMMStringArray of plugins loaded.
137 */
138 public static StringArray loadPluginsFromDirectory(String directory) {
139 return new StringArray(OpenMM_Platform_loadPluginsFromDirectory(directory));
140 }
141
142 /**
143 * Get the plugin load failures.
144 *
145 * @return The OpenMMStringArray of plugin load failures.
146 */
147 public static StringArray getPluginLoadFailures() {
148 return new StringArray(OpenMM_Platform_getPluginLoadFailures());
149 }
150
151 /**
152 * Destroy the OpenMM Platform instance.
153 */
154 public void destroy() {
155 if (pointer != null) {
156 OpenMM_Platform_destroy(pointer);
157 pointer = null;
158 }
159 }
160
161 /**
162 * Create a JNA Pointer to a String.
163 *
164 * @param string WARNING: assumes ascii-only string
165 * @return pointer.
166 */
167 private static Pointer pointerForString(String string) {
168 Pointer pointer = new Memory(string.length() + 1);
169 pointer.setString(0, string);
170 return pointer;
171 }
172
173 }