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 static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_CustomIntegrator_addComputePerDof;
41 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_CustomIntegrator_addConstrainPositions;
42 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_CustomIntegrator_addConstrainVelocities;
43 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_CustomIntegrator_addGlobalVariable;
44 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_CustomIntegrator_addPerDofVariable;
45 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_CustomIntegrator_addUpdateContextState;
46 import static edu.uiowa.jopenmm.OpenMMLibrary.OpenMM_CustomIntegrator_create;
47
48 /**
49 * Custom Integrator.
50 */
51 public class CustomIntegrator extends Integrator {
52
53 /**
54 * Constructor.
55 *
56 * @param dt The time step.
57 */
58 public CustomIntegrator(double dt) {
59 pointer = OpenMM_CustomIntegrator_create(dt);
60 }
61
62 /**
63 * Add a per-DOF computation to this Integrator.
64 *
65 * @param name The name of the variable to create.
66 * @param expression The expression to evaluate.
67 */
68 public void addComputePerDof(String name, String expression) {
69 OpenMM_CustomIntegrator_addComputePerDof(pointer, name, expression);
70 }
71
72 /**
73 * Add a position constraint to this Integrator.
74 */
75 public void addConstrainPositions() {
76 OpenMM_CustomIntegrator_addConstrainPositions(pointer);
77 }
78
79 /**
80 * Add a velocity constraint to this Integrator.
81 */
82 public void addConstrainVelocities() {
83 OpenMM_CustomIntegrator_addConstrainVelocities(pointer);
84 }
85
86 /**
87 * Add a global variable to this Integrator.
88 *
89 * @param name The name of the variable to create.
90 * @param initialValue The initial value of the variable.
91 */
92 public void addGlobalVariable(String name, double initialValue) {
93 OpenMM_CustomIntegrator_addGlobalVariable(pointer, name, initialValue);
94 }
95
96 /**
97 * Add a per-DOF variable to this Integrator.
98 *
99 * @param name The name of the variable to create.
100 * @param initialValue The initial value of the variable.
101 */
102 public void addPerDofVariable(String name, double initialValue) {
103 OpenMM_CustomIntegrator_addPerDofVariable(pointer, name, initialValue);
104 }
105
106 /**
107 * Add an update context state to this Integrator.
108 */
109 public void addUpdateContextState() {
110 OpenMM_CustomIntegrator_addUpdateContextState(pointer);
111 }
112
113 }