OpenMM
 All Classes Namespaces Functions Variables Enumerations Enumerator Friends
RBTorsionForce.h
1 #ifndef OPENMM_RBTORSIONFORCE_H_
2 #define OPENMM_RBTORSIONFORCE_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) 2008-2012 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 "Force.h"
36 #include "Vec3.h"
37 #include <map>
38 #include <vector>
39 #include "internal/windowsExport.h"
40 
41 namespace OpenMM {
42 
50 class OPENMM_EXPORT RBTorsionForce : public Force {
51 public:
59  int getNumTorsions() const {
60  return rbTorsions.size();
61  }
77  int addTorsion(int particle1, int particle2, int particle3, int particle4, double c0, double c1, double c2, double c3, double c4, double c5);
93  void getTorsionParameters(int index, int& particle1, int& particle2, int& particle3, int& particle4, double& c0, double& c1, double& c2, double& c3, double& c4, double& c5) const;
109  void setTorsionParameters(int index, int particle1, int particle2, int particle3, int particle4, double c0, double c1, double c2, double c3, double c4, double c5);
119  void updateParametersInContext(Context& context);
120 protected:
121  ForceImpl* createImpl() const;
122 private:
123  class RBTorsionInfo;
124  std::vector<RBTorsionInfo> rbTorsions;
125 };
126 
131 class RBTorsionForce::RBTorsionInfo {
132 public:
133  int particle1, particle2, particle3, particle4;
134  double c[6];
135  RBTorsionInfo() {
136  particle1 = particle2 = particle3 = particle4 = -1;
137  c[0] = c[1] = c[2] = c[3] = c[4] = c[5] = 0.0;
138  }
139  RBTorsionInfo(int particle1, int particle2, int particle3, int particle4, double c0, double c1, double c2, double c3, double c4, double c5) :
140  particle1(particle1), particle2(particle2), particle3(particle3), particle4(particle4) {
141  c[0] = c0;
142  c[1] = c1;
143  c[2] = c2;
144  c[3] = c3;
145  c[4] = c4;
146  c[5] = c5;
147  }
148 };
149 
150 } // namespace OpenMM
151 
152 #endif /*OPENMM_RBTORSIONFORCE_H_*/