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.potential.openmm;
39
40 import ffx.potential.bonded.Atom;
41
42 import javax.annotation.Nullable;
43
44 /**
45 * An interface for classes that provide an OpenMM potential energy implementation.
46 */
47 public interface OpenMMPotential {
48
49 /**
50 * Returns the Context instance.
51 *
52 * @return context
53 */
54 OpenMMContext getContext();
55
56 /**
57 * Update the OpenMM Context.
58 *
59 * @param integratorName Integrator to use.
60 * @param timeStep Time step.
61 * @param temperature Temperature (K).
62 * @param forceCreation Force a new Context to be created, even if the existing one matches the
63 * request.
64 */
65 void updateContext(String integratorName, double timeStep, double temperature, boolean forceCreation);
66
67 /**
68 * Create an immutable OpenMM State.
69 *
70 * <p>State.free() must be called to free OpenMM memory.
71 *
72 * @param mask The State mask.
73 * @return Returns the State.
74 */
75 OpenMMState getOpenMMState(int mask);
76
77 /**
78 * Get a reference to the System instance.
79 *
80 * @return a reference to the OpenMMSystem.
81 */
82 OpenMMSystem getSystem();
83
84 /**
85 * Update active atoms.
86 *
87 * @return True if there are inactive atoms.
88 */
89 boolean setActiveAtoms();
90
91 /**
92 * Update parameters if the Use flags and/or Lambda value has changed.
93 *
94 * @param atoms Atoms in this list are considered.
95 */
96 void updateParameters(@Nullable Atom[] atoms);
97 }