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AmoebaPiTorsionForce.h
1 #ifndef OPENMM_AMOEBA_PI_TORSION_FORCE_H_
2 #define OPENMM_AMOEBA_PI_TORSION_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 AmoebaPiTorsionForce : public Force {
50
51 public:
52
56 AmoebaPiTorsionForce();
57
61 int getNumPiTorsions() const {
62 return piTorsions.size();
63 }
64
77 int addPiTorsion(int particle1, int particle2, int particle3, int particle4, int particle5, int particle6, double k);
78
91 void getPiTorsionParameters(int index, int& particle1, int& particle2, int& particle3, int& particle4, int& particle5, int& particle6, double& k) const;
92
105 void setPiTorsionParameters(int index, int particle1, int particle2, int particle3, int particle4, int particle5, int particle6, double k);
115 void updateParametersInContext(Context& context);
122 bool usesPeriodicBoundaryConditions() const {
123 return false;
124 }
125 protected:
126 ForceImpl* createImpl() const;
127 private:
128 class PiTorsionInfo;
129 std::vector<PiTorsionInfo> piTorsions;
130 };
131
136 class AmoebaPiTorsionForce::PiTorsionInfo {
137 public:
138 int particle1, particle2, particle3, particle4, particle5, particle6;
139 double k;
140 PiTorsionInfo() {
141 particle1 = particle2 = particle3 = particle4 = particle5 = particle6 = -1;
142 k = 0.0;
143 }
144 PiTorsionInfo(int particle1, int particle2, int particle3, int particle4, int particle5, int particle6, double k) :
145 particle1(particle1), particle2(particle2), particle3(particle3), particle4(particle4), particle5(particle5), particle6(particle6), k(k) {
146 }
147 };
148
149 } // namespace OpenMM
150
151 #endif /*OPENMM_AMOEBA_PI_TORSION_FORCE_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::AmoebaPiTorsionForce::usesPeriodicBoundaryConditions
bool usesPeriodicBoundaryConditions() const
Returns whether or not this force makes use of periodic boundary conditions.
Definition: AmoebaPiTorsionForce.h:122
OpenMM::AmoebaPiTorsionForce
This class implements the Amoeba pi-torsion interaction.
Definition: AmoebaPiTorsionForce.h:49
OpenMM::AmoebaPiTorsionForce::getNumPiTorsions
int getNumPiTorsions() const
Get the number of pi torsion terms in the potential function.
Definition: AmoebaPiTorsionForce.h:61
OpenMM
Definition: AndersenThermostat.h:40