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GBSAOBCForce.h
1 #ifndef OPENMM_GBSAOBCFORCEFIELD_H_
2 #define OPENMM_GBSAOBCFORCEFIELD_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) 2008-2009 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 <vector>
37 #include "internal/windowsExport.h"
38 
39 namespace OpenMM {
40 
52 class OPENMM_EXPORT GBSAOBCForce : public Force {
53 public:
62  NoCutoff = 0,
66  CutoffNonPeriodic = 1,
71  CutoffPeriodic = 2,
72  };
73  /*
74  * Create a GBSAOBCForce.
75  */
76  GBSAOBCForce();
80  int getNumParticles() const {
81  return particles.size();
82  }
92  int addParticle(double charge, double radius, double scalingFactor);
101  void getParticleParameters(int index, double& charge, double& radius, double& scalingFactor) const;
110  void setParticleParameters(int index, double charge, double radius, double scalingFactor);
114  double getSolventDielectric() const {
115  return solventDielectric;
116  }
120  void setSolventDielectric(double dielectric) {
121  solventDielectric = dielectric;
122  }
126  double getSoluteDielectric() const {
127  return soluteDielectric;
128  }
132  void setSoluteDielectric(double dielectric) {
133  soluteDielectric = dielectric;
134  }
138  NonbondedMethod getNonbondedMethod() const;
142  void setNonbondedMethod(NonbondedMethod method);
149  double getCutoffDistance() const;
156  void setCutoffDistance(double distance);
168  void updateParametersInContext(Context& context);
169 protected:
170  ForceImpl* createImpl();
171 private:
172  class ParticleInfo;
173  NonbondedMethod nonbondedMethod;
174  double cutoffDistance, solventDielectric, soluteDielectric;
175  std::vector<ParticleInfo> particles;
176 };
177 
182 class GBSAOBCForce::ParticleInfo {
183 public:
184  double charge, radius, scalingFactor;
185  ParticleInfo() {
186  charge = radius = scalingFactor = 0.0;
187  }
188  ParticleInfo(double charge, double radius, double scalingFactor) :
189  charge(charge), radius(radius), scalingFactor(scalingFactor) {
190  }
191 };
192 
193 } // namespace OpenMM
194 
195 #endif /*OPENMM_GBSAOBCFORCEFIELD_H_*/