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AmoebaStretchBendForce.h
1 #ifndef OPENMM_AMOEBA_STRETCH_BEND_FORCE_H_
2 #define OPENMM_AMOEBA_STRETCH_BEND_FORCE_H_
3
4 /* -------------------------------------------------------------------------- *
5 * OpenMMAmoeba *
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: Mark Friedrichs, 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 "openmm/Force.h"
36 #include "internal/windowsExportAmoeba.h"
37 #include <vector>
38
39 namespace OpenMM {
40
49 class OPENMM_EXPORT_AMOEBA AmoebaStretchBendForce : public Force {
50
51 public:
52
56 AmoebaStretchBendForce();
57
61 int getNumStretchBends() const {
62 return stretchBends.size();
63 }
64
78 int addStretchBend(int particle1, int particle2, int particle3, double lengthAB, double lengthCB, double angle,
79 double k1, double k2);
80
94 void getStretchBendParameters(int index, int& particle1, int& particle2, int& particle3, double& lengthAB,
95 double& lengthCB, double& angle, double& k1, double& k2) const;
96
110 void setStretchBendParameters(int index, int particle1, int particle2, int particle3,
111 double lengthAB, double lengthCB, double angle, double k1, double k2);
121 void updateParametersInContext(Context& context);
128 bool usesPeriodicBoundaryConditions() const {
129 return false;
130 }
131 protected:
132 ForceImpl* createImpl() const;
133 private:
134 class StretchBendInfo;
135 std::vector<StretchBendInfo> stretchBends;
136 };
137
142 class AmoebaStretchBendForce::StretchBendInfo {
143 public:
144 int particle1, particle2, particle3;
145 double lengthAB, lengthCB, angle, k1, k2;
146 StretchBendInfo() {
147 particle1 = particle2 = particle3 = -1;
148 lengthAB = lengthCB = angle = k1 = k2 = 0.0;
149 }
150 StretchBendInfo(int particle1, int particle2, int particle3,
151 double lengthAB, double lengthCB, double angle, double k1, double k2) :
152 particle1(particle1), particle2(particle2), particle3(particle3),
153 lengthAB(lengthAB), lengthCB(lengthCB), angle(angle), k1(k1), k2(k2) {
154 }
155 };
156
157 } // namespace OpenMM
158
159 #endif /*OPENMM_AMOEBA_STRETCH_BEND_FORCE_H_*/
OpenMM::Context
A Context stores the complete state of a simulation.
Definition: Context.h:67
OpenMM::AmoebaStretchBendForce
This class implements the Amoeba stretch-bend interaction.
Definition: AmoebaStretchBendForce.h:49
OpenMM::Force
Force objects apply forces to the particles in a System, or alter their behavior in other ways...
Definition: Force.h:65
OpenMM
Definition: AndersenThermostat.h:40
OpenMM::AmoebaStretchBendForce::usesPeriodicBoundaryConditions
bool usesPeriodicBoundaryConditions() const
Returns whether or not this force makes use of periodic boundary conditions.
Definition: AmoebaStretchBendForce.h:128
OpenMM::AmoebaStretchBendForce::getNumStretchBends
int getNumStretchBends() const
Get the number of stretch-bend terms in the potential function.
Definition: AmoebaStretchBendForce.h:61