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AmoebaAngleForce.h
1 #ifndef OPENMM_AMOEBA_ANGLE_FORCE_H_
2 #define OPENMM_AMOEBA_ANGLE_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
52 class OPENMM_EXPORT_AMOEBA AmoebaAngleForce : public Force {
53
54 public:
55
59 AmoebaAngleForce();
60
64 int getNumAngles() const {
65 return angles.size();
66 }
67
73 void setAmoebaGlobalAngleCubic(double cubicK);
74
80 double getAmoebaGlobalAngleCubic() const;
81
87 void setAmoebaGlobalAngleQuartic(double quarticK);
88
94 double getAmoebaGlobalAngleQuartic() const;
95
101 void setAmoebaGlobalAnglePentic(double penticK);
102
108 double getAmoebaGlobalAnglePentic() const;
109
115 void setAmoebaGlobalAngleSextic(double sexticK);
116
122 double getAmoebaGlobalAngleSextic() const;
123
134 int addAngle(int particle1, int particle2, int particle3, double length, double quadraticK);
135
146 void getAngleParameters(int index, int& particle1, int& particle2, int& particle3, double& length, double& quadraticK) const;
147
158 void setAngleParameters(int index, int particle1, int particle2, int particle3, double length, double quadraticK);
168 void updateParametersInContext(Context& context);
175 bool usesPeriodicBoundaryConditions() const {
176 return false;
177 }
178 protected:
179 ForceImpl* createImpl() const;
180 double _globalCubicK, _globalQuarticK, _globalPenticK, _globalSexticK;
181 private:
182 class AngleInfo;
183 std::vector<AngleInfo> angles;
184 };
185
190 class AmoebaAngleForce::AngleInfo {
191 public:
192 int particle1, particle2, particle3;
193 double length, quadraticK;
194 AngleInfo() {
195 particle1 = particle2 = particle3 = -1;
196 length = quadraticK = 0.0;
197 }
198 AngleInfo(int particle1, int particle2, int particle3, double length, double quadraticK) :
199 particle1(particle1), particle2(particle2), particle3(particle3), length(length), quadraticK(quadraticK) {
200 }
201 };
202
203 } // namespace OpenMM
204
205 #endif /*OPENMM_AMOEBA_ANGLE_FORCE_H_*/
OpenMM::AmoebaAngleForce::_globalSexticK
double _globalSexticK
Definition: AmoebaAngleForce.h:180
OpenMM::Context
A Context stores the complete state of a simulation.
Definition: Context.h:67
OpenMM::AmoebaAngleForce::usesPeriodicBoundaryConditions
bool usesPeriodicBoundaryConditions() const
Returns whether or not this force makes use of periodic boundary conditions.
Definition: AmoebaAngleForce.h:175
OpenMM::Force
Force objects apply forces to the particles in a System, or alter their behavior in other ways...
Definition: Force.h:65
OpenMM::AmoebaAngleForce::getNumAngles
int getNumAngles() const
Get the number of angle stretch terms in the potential function.
Definition: AmoebaAngleForce.h:64
OpenMM::AmoebaAngleForce
This class implements an interaction between triplets of particles that varies with the angle between...
Definition: AmoebaAngleForce.h:52
OpenMM
Definition: AndersenThermostat.h:40