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AmoebaInPlaneAngleForce.h
1 #ifndef OPENMM_AMOEBA_IN_PLANE_ANGLE_FORCE_H_
2 #define OPENMM_AMOEBA_IN_PLANE_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 AmoebaInPlaneAngleForce : public Force {
53
54 public:
55
59 AmoebaInPlaneAngleForce();
60
64 int getNumAngles() const {
65 return angles.size();
66 }
67
73 void setAmoebaGlobalInPlaneAngleCubic(double cubicK);
74
80 double getAmoebaGlobalInPlaneAngleCubic() const;
81
87 void setAmoebaGlobalInPlaneAngleQuartic(double quarticK);
88
94 double getAmoebaGlobalInPlaneAngleQuartic() const;
95
101 void setAmoebaGlobalInPlaneAnglePentic(double penticK);
102
108 double getAmoebaGlobalInPlaneAnglePentic() const;
109
115 void setAmoebaGlobalInPlaneAngleSextic(double sexticK);
116
122 double getAmoebaGlobalInPlaneAngleSextic() const;
123
135 int addAngle(int particle1, int particle2, int particle3, int particle4, double length,
136 double quadraticK);
137
149 void getAngleParameters(int index, int& particle1, int& particle2, int& particle3, int& particle4, double& length,
150 double& quadraticK) const;
151
163 void setAngleParameters(int index, int particle1, int particle2, int particle3, int particle4, double length, double quadraticK);
173 void updateParametersInContext(Context& context);
180 bool usesPeriodicBoundaryConditions() const {
181 return false;
182 }
183 protected:
184 ForceImpl* createImpl() const;
185 double _globalCubicK, _globalQuarticK, _globalPenticK, _globalSexticK;
186 private:
187 class AngleInfo;
188 std::vector<AngleInfo> angles;
189 };
190
195 class AmoebaInPlaneAngleForce::AngleInfo {
196 public:
197 int particle1, particle2, particle3, particle4;
198 double length, quadraticK;
199 AngleInfo() {
200 particle1 = particle2 = particle3 = particle4 = -1;
201 length = quadraticK = 0.0;
202 }
203 AngleInfo(int particle1, int particle2, int particle3, int particle4, double length, double quadraticK) :
204 particle1(particle1), particle2(particle2), particle3(particle3), particle4(particle4),
205 length(length), quadraticK(quadraticK) {
206 }
207 };
208
209 } // namespace OpenMM
210
211 #endif /*OPENMM_AMOEBA_IN_PLANE_ANGLE_FORCE_H_*/
OpenMM::Context
A Context stores the complete state of a simulation.
Definition: Context.h:67
OpenMM::AmoebaInPlaneAngleForce::getNumAngles
int getNumAngles() const
Get the number of in-plane angle terms in the potential function.
Definition: AmoebaInPlaneAngleForce.h:64
OpenMM::Force
Force objects apply forces to the particles in a System, or alter their behavior in other ways...
Definition: Force.h:65
OpenMM::AmoebaInPlaneAngleForce::_globalSexticK
double _globalSexticK
Definition: AmoebaInPlaneAngleForce.h:185
OpenMM::AmoebaInPlaneAngleForce
This class implements an interaction at trigonal centers corresponding to the projected in-plane angl...
Definition: AmoebaInPlaneAngleForce.h:52
OpenMM::AmoebaInPlaneAngleForce::usesPeriodicBoundaryConditions
bool usesPeriodicBoundaryConditions() const
Returns whether or not this force makes use of periodic boundary conditions.
Definition: AmoebaInPlaneAngleForce.h:180
OpenMM
Definition: AndersenThermostat.h:40