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RBTorsionForce.h
1 #ifndef OPENMM_RBTORSIONFORCE_H_
2 #define OPENMM_RBTORSIONFORCE_H_
3
4 /* -------------------------------------------------------------------------- *
5 * OpenMM *
6 * -------------------------------------------------------------------------- *
7 * This is part of the OpenMM molecular simulation toolkit originating from *
8 * Simbios, the NIH National Center for Physics-Based Simulation of *
9 * Biological Structures at Stanford, funded under the NIH Roadmap for *
10 * Medical Research, grant U54 GM072970. See https://simtk.org. *
11 * *
12 * Portions copyright (c) 2008-2012 Stanford University and the Authors. *
13 * Authors: Peter Eastman *
14 * Contributors: *
15 * *
16 * Permission is hereby granted, free of charge, to any person obtaining a *
17 * copy of this software and associated documentation files (the "Software"), *
18 * to deal in the Software without restriction, including without limitation *
19 * the rights to use, copy, modify, merge, publish, distribute, sublicense, *
20 * and/or sell copies of the Software, and to permit persons to whom the *
21 * Software is furnished to do so, subject to the following conditions: *
22 * *
23 * The above copyright notice and this permission notice shall be included in *
24 * all copies or substantial portions of the Software. *
25 * *
26 * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
27 * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
28 * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
29 * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
30 * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
31 * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
32 * USE OR OTHER DEALINGS IN THE SOFTWARE. *
33 * -------------------------------------------------------------------------- */
34
35 #include "Force.h"
36 #include "Vec3.h"
37 #include <map>
38 #include <vector>
39 #include "internal/windowsExport.h"
40
41 namespace OpenMM {
42
50 class OPENMM_EXPORT RBTorsionForce : public Force {
51 public:
55 RBTorsionForce();
59 int getNumTorsions() const {
60 return rbTorsions.size();
61 }
77 int addTorsion(int particle1, int particle2, int particle3, int particle4, double c0, double c1, double c2, double c3, double c4, double c5);
93 void getTorsionParameters(int index, int& particle1, int& particle2, int& particle3, int& particle4, double& c0, double& c1, double& c2, double& c3, double& c4, double& c5) const;
109 void setTorsionParameters(int index, int particle1, int particle2, int particle3, int particle4, double c0, double c1, double c2, double c3, double c4, double c5);
119 void updateParametersInContext(Context& context);
126 bool usesPeriodicBoundaryConditions() const {
127 return false;
128 }
129 protected:
130 ForceImpl* createImpl() const;
131 private:
132 class RBTorsionInfo;
133 std::vector<RBTorsionInfo> rbTorsions;
134 };
135
140 class RBTorsionForce::RBTorsionInfo {
141 public:
142 int particle1, particle2, particle3, particle4;
143 double c[6];
144 RBTorsionInfo() {
145 particle1 = particle2 = particle3 = particle4 = -1;
146 c[0] = c[1] = c[2] = c[3] = c[4] = c[5] = 0.0;
147 }
148 RBTorsionInfo(int particle1, int particle2, int particle3, int particle4, double c0, double c1, double c2, double c3, double c4, double c5) :
149 particle1(particle1), particle2(particle2), particle3(particle3), particle4(particle4) {
150 c[0] = c0;
151 c[1] = c1;
152 c[2] = c2;
153 c[3] = c3;
154 c[4] = c4;
155 c[5] = c5;
156 }
157 };
158
159 } // namespace OpenMM
160
161 #endif /*OPENMM_RBTORSIONFORCE_H_*/
OpenMM::Context
A Context stores the complete state of a simulation.
Definition: Context.h:67
OpenMM::RBTorsionForce::usesPeriodicBoundaryConditions
bool usesPeriodicBoundaryConditions() const
Returns whether or not this force makes use of periodic boundary conditions.
Definition: RBTorsionForce.h:126
OpenMM::RBTorsionForce
This class implements an interaction between groups of four particles that varies with the torsion an...
Definition: RBTorsionForce.h:50
OpenMM::Force
Force objects apply forces to the particles in a System, or alter their behavior in other ways...
Definition: Force.h:65
OpenMM::RBTorsionForce::getNumTorsions
int getNumTorsions() const
Get the number of Ryckaert-Bellemans torsion terms in the potential function.
Definition: RBTorsionForce.h:59
OpenMM
Definition: AndersenThermostat.h:40