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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 
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);
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_*/
A Context stores the complete state of a simulation.
Definition: Context.h:67
Force objects apply forces to the particles in a System, or alter their behavior in other ways...
Definition: Force.h:65
bool usesPeriodicBoundaryConditions() const
Returns whether or not this force makes use of periodic boundary conditions.
Definition: AmoebaPiTorsionForce.h:122
This class implements the Amoeba pi-torsion interaction.
Definition: AmoebaPiTorsionForce.h:49
int getNumPiTorsions() const
Get the number of pi torsion terms in the potential function.
Definition: AmoebaPiTorsionForce.h:61
Definition: AndersenThermostat.h:40