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ContextImpl.h
1 #ifndef OPENMM_CONTEXTIMPL_H_
2 #define OPENMM_CONTEXTIMPL_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 "openmm/Kernel.h"
36 #include "openmm/Platform.h"
37 #include "openmm/Vec3.h"
38 #include <iosfwd>
39 #include <map>
40 #include <vector>
41 
42 namespace OpenMM {
43 
44 class ForceImpl;
45 class Integrator;
46 class Context;
47 class System;
48 
53 class OPENMM_EXPORT ContextImpl {
54 public:
58  ContextImpl(Context& owner, const System& system, Integrator& integrator, Platform* platform, const std::map<std::string, std::string>& properties);
59  ~ContextImpl();
64  return owner;
65  }
69  const System& getSystem() const {
70  return system;
71  }
76  return integrator;
77  }
82  return *platform;
83  }
87  double getTime() const;
91  void setTime(double t);
97  void getPositions(std::vector<Vec3>& positions);
103  void setPositions(const std::vector<Vec3>& positions);
109  void getVelocities(std::vector<Vec3>& velocities);
115  void setVelocities(const std::vector<Vec3>& velocities);
121  void getForces(std::vector<Vec3>& forces);
125  const std::map<std::string, double>& getParameters() const;
132  double getParameter(std::string name);
140  void setParameter(std::string name, double value);
152  void getPeriodicBoxVectors(Vec3& a, Vec3& b, Vec3& c);
164  void setPeriodicBoxVectors(const Vec3& a, const Vec3& b, const Vec3& c);
171  void applyConstraints(double tol);
177  void applyVelocityConstraints(double tol);
184  void computeVirtualSites();
195  double calcForcesAndEnergy(bool includeForces, bool includeEnergy, int groups=0xFFFFFFFF);
199  int getLastForceGroups() const;
203  double calcKineticEnergy();
208  void updateContextState();
212  const std::vector<ForceImpl*>& getForceImpls() const;
216  std::vector<ForceImpl*>& getForceImpls();
220  void* getPlatformData();
224  const void* getPlatformData() const;
228  void setPlatformData(void* data);
233  const std::vector<std::vector<int> >& getMolecules() const;
239  void createCheckpoint(std::ostream& stream);
245  void loadCheckpoint(std::istream& stream);
251  integratorIsDeleted = true;
252  }
253 private:
254  friend class Context;
255  static void tagParticlesInMolecule(int particle, int molecule, std::vector<int>& particleMolecule, std::vector<std::vector<int> >& particleBonds);
256  Context& owner;
257  const System& system;
258  Integrator& integrator;
259  std::vector<ForceImpl*> forceImpls;
260  std::map<std::string, double> parameters;
261  mutable std::vector<std::vector<int> > molecules;
262  bool hasInitializedForces, hasSetPositions, integratorIsDeleted;
263  int lastForceGroups;
264  Platform* platform;
265  Kernel initializeForcesKernel, updateStateDataKernel, applyConstraintsKernel, virtualSitesKernel;
266  void* platformData;
267 };
268 
269 } // namespace OpenMM
270 
271 #endif /*OPENMM_CONTEXTIMPL_H_*/