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VirtualSite.h
1 #ifndef OPENMM_VIRTUALSITE_H_
2 #define OPENMM_VIRTUALSITE_H_
3 
4 /* -------------------------------------------------------------------------- *
5  * OpenMM *
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) 2012 Stanford University and the Authors. *
13  * Authors: 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 "internal/windowsExport.h"
36 #include <vector>
37 
38 namespace OpenMM {
39 
47 class OPENMM_EXPORT VirtualSite {
48 public:
49  virtual ~VirtualSite() {
50  }
54  int getNumParticles() const;
61  int getParticle(int particle) const;
62 protected:
64  }
65  void setParticles(const std::vector<int>& particleIndices);
66 private:
67  std::vector<int> particles;
68 };
69 
75 class OPENMM_EXPORT TwoParticleAverageSite : public VirtualSite {
76 public:
86  TwoParticleAverageSite(int particle1, int particle2, double weight1, double weight2);
93  double getWeight(int particle) const;
94 private:
95  double weight1, weight2;
96 };
97 
103 class OPENMM_EXPORT ThreeParticleAverageSite : public VirtualSite {
104 public:
116  ThreeParticleAverageSite(int particle1, int particle2, int particle3, double weight1, double weight2, double weight3);
123  double getWeight(int particle) const;
124 private:
125  double weight1, weight2, weight3;
126 };
127 
140 class OPENMM_EXPORT OutOfPlaneSite : public VirtualSite {
141 public:
152  OutOfPlaneSite(int particle1, int particle2, int particle3, double weight12, double weight13, double weightCross);
156  double getWeight12() const;
160  double getWeight13() const;
164  double getWeightCross() const;
165 private:
166  double weight12, weight13, weightCross;
167 };
168 
169 } // namespace OpenMM
170 
171 #endif /*OPENMM_VIRTUALSITE_H_*/