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HarmonicAngleForce.h
1 #ifndef OPENMM_HARMONICANGLEFORCE_H_
2 #define OPENMM_HARMONICANGLEFORCE_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 HarmonicAngleForce : public Force {
51 public:
55 HarmonicAngleForce();
59 int getNumAngles() const {
60 return angles.size();
61 }
72 int addAngle(int particle1, int particle2, int particle3, double angle, double k);
83 void getAngleParameters(int index, int& particle1, int& particle2, int& particle3, double& angle, double& k) const;
94 void setAngleParameters(int index, int particle1, int particle2, int particle3, double angle, double k);
104 void updateParametersInContext(Context& context);
111 bool usesPeriodicBoundaryConditions() const {
112 return false;
113 }
114 protected:
115 ForceImpl* createImpl() const;
116 private:
117 class AngleInfo;
118 std::vector<AngleInfo> angles;
119 };
120
125 class HarmonicAngleForce::AngleInfo {
126 public:
127 int particle1, particle2, particle3;
128 double angle, k;
129 AngleInfo() {
130 particle1 = particle2 = particle3 = -1;
131 angle = k = 0.0;
132 }
133 AngleInfo(int particle1, int particle2, int particle3, double angle, double k) :
134 particle1(particle1), particle2(particle2), particle3(particle3), angle(angle), k(k) {
135 }
136 };
137
138 } // namespace OpenMM
139
140 #endif /*OPENMM_HARMONICANGLEFORCE_H_*/
OpenMM::Context
A Context stores the complete state of a simulation.
Definition: Context.h:67
OpenMM::Force
Force objects apply forces to the particles in a System, or alter their behavior in other ways...
Definition: Force.h:65
OpenMM::HarmonicAngleForce
This class implements an interaction between groups of three particles that varies harmonically with ...
Definition: HarmonicAngleForce.h:50
OpenMM::HarmonicAngleForce::usesPeriodicBoundaryConditions
bool usesPeriodicBoundaryConditions() const
Returns whether or not this force makes use of periodic boundary conditions.
Definition: HarmonicAngleForce.h:111
OpenMM
Definition: AndersenThermostat.h:40
OpenMM::HarmonicAngleForce::getNumAngles
int getNumAngles() const
Get the number of harmonic bond angle terms in the potential function.
Definition: HarmonicAngleForce.h:59