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Context.h
1 #ifndef OPENMM_CONTEXT_H_
2 #define OPENMM_CONTEXT_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) 2008-2013 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 "Integrator.h"
36 #include "State.h"
37 #include "System.h"
38 #include <iosfwd>
39 #include <map>
40 #include <string>
41 #include <vector>
42 #include "internal/windowsExport.h"
43 #include "internal/OSRngSeed.h"
44
45 namespace OpenMM {
46
47 class ContextImpl;
48 class Vec3;
49 class Platform;
50
67 class OPENMM_EXPORT Context {
68 public:
75 Context(const System& system, Integrator& integrator);
84 Context(const System& system, Integrator& integrator, Platform& platform);
94 Context(const System& system, Integrator& integrator, Platform& platform, const std::map<std::string, std::string>& properties);
95 ~Context();
99 const System& getSystem() const;
103 const Integrator& getIntegrator() const;
107 Integrator& getIntegrator();
111 const Platform& getPlatform() const;
115 Platform& getPlatform();
127 State getState(int types, bool enforcePeriodicBox=false, int groups=0xFFFFFFFF) const;
139 void setState(const State& state);
143 void setTime(double time);
152 void setPositions(const std::vector<Vec3>& positions);
159 void setVelocities(const std::vector<Vec3>& velocities);
167 void setVelocitiesToTemperature(double temperature, int randomSeed=osrngseed());
173 double getParameter(const std::string& name) const;
180 void setParameter(const std::string& name, double value);
193 void setPeriodicBoxVectors(const Vec3& a, const Vec3& b, const Vec3& c);
200 void applyConstraints(double tol);
206 void applyVelocityConstraints(double tol);
213 void computeVirtualSites();
223 void reinitialize();
230 void createCheckpoint(std::ostream& stream);
250 void loadCheckpoint(std::istream& stream);
259 const std::vector<std::vector<int> >& getMolecules() const;
260 private:
261 friend class Force;
262 friend class Platform;
263 ContextImpl& getImpl();
264 ContextImpl* impl;
265 std::map<std::string, std::string> properties;
266 };
267
268 } // namespace OpenMM
269
270 #endif /*OPENMM_CONTEXT_H_*/
OpenMM::Context
A Context stores the complete state of a simulation.
Definition: Context.h:67
OpenMM::State
A State object records a snapshot of the current state of a simulation at a point in time...
Definition: State.h:54
OpenMM::Force
Force objects apply forces to the particles in a System, or alter their behavior in other ways...
Definition: Force.h:65
OpenMM::Integrator
An Integrator defines a method for simulating a System by integrating the equations of motion...
Definition: Integrator.h:54
OpenMM::System
This class represents a molecular system.
Definition: System.h:66
OpenMM::Vec3
This class represents a three component vector.
Definition: Vec3.h:45
OpenMM
Definition: AndersenThermostat.h:40
OpenMM::Platform
A Platform defines an implementation of all the kernels needed to perform some calculation.
Definition: Platform.h:64