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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  * *
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23  * The above copyright notice and this permission notice shall be included in *
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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, *
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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);
127  return false;
128  }
129 protected:
130  ForceImpl* createImpl() const;
131 private:
132  class RBTorsionInfo;
133  std::vector<RBTorsionInfo> rbTorsions;
134 };
135 
140 class RBTorsionForce::RBTorsionInfo {
141 public:
142  int particle1, particle2, particle3, particle4;
143  double c[6];
144  RBTorsionInfo() {
145  particle1 = particle2 = particle3 = particle4 = -1;
146  c[0] = c[1] = c[2] = c[3] = c[4] = c[5] = 0.0;
147  }
148  RBTorsionInfo(int particle1, int particle2, int particle3, int particle4, double c0, double c1, double c2, double c3, double c4, double c5) :
149  particle1(particle1), particle2(particle2), particle3(particle3), particle4(particle4) {
150  c[0] = c0;
151  c[1] = c1;
152  c[2] = c2;
153  c[3] = c3;
154  c[4] = c4;
155  c[5] = c5;
156  }
157 };
158 
159 } // namespace OpenMM
160 
161 #endif /*OPENMM_RBTORSIONFORCE_H_*/
A Context stores the complete state of a simulation.
Definition: Context.h:67
bool usesPeriodicBoundaryConditions() const
Returns whether or not this force makes use of periodic boundary conditions.
Definition: RBTorsionForce.h:126
This class implements an interaction between groups of four particles that varies with the torsion an...
Definition: RBTorsionForce.h:50
Force objects apply forces to the particles in a System, or alter their behavior in other ways...
Definition: Force.h:65
int getNumTorsions() const
Get the number of Ryckaert-Bellemans torsion terms in the potential function.
Definition: RBTorsionForce.h:59
Definition: AndersenThermostat.h:40