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State.h
1 #ifndef OPENMM_STATE_H_
2 #define OPENMM_STATE_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 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 "Vec3.h"
36 #include <map>
37 #include <vector>
38 #include "internal/windowsExport.h"
39 
40 namespace OpenMM {
41 
53 class OPENMM_EXPORT State {
54 public:
55  class StateBuilder;
60  enum DataType {Positions=1, Velocities=2, Forces=4, Energy=8, Parameters=16};
64  State();
68  double getTime() const;
72  const std::vector<Vec3>& getPositions() const;
76  const std::vector<Vec3>& getVelocities() const;
80  const std::vector<Vec3>& getForces() const;
89  double getKineticEnergy() const;
93  double getPotentialEnergy() const;
101  void getPeriodicBoxVectors(Vec3& a, Vec3& b, Vec3& c) const;
105  double getPeriodicBoxVolume() const;
109  const std::map<std::string, double>& getParameters() const;
110 private:
111  State(double time);
112  void setPositions(const std::vector<Vec3>& pos);
113  void setVelocities(const std::vector<Vec3>& vel);
114  void setForces(const std::vector<Vec3>& force);
115  void setParameters(const std::map<std::string, double>& params);
116  void setEnergy(double ke, double pe);
117  void setPeriodicBoxVectors(const Vec3& a, const Vec3& b, const Vec3& c);
118  int types;
119  double time, ke, pe;
120  std::vector<Vec3> positions;
121  std::vector<Vec3> velocities;
122  std::vector<Vec3> forces;
123  Vec3 periodicBoxVectors[3];
124  std::map<std::string, double> parameters;
125 };
126 
132 class OPENMM_EXPORT State::StateBuilder {
133 public:
134  StateBuilder(double time);
135  State getState();
136  void setPositions(const std::vector<Vec3>& pos);
137  void setVelocities(const std::vector<Vec3>& vel);
138  void setForces(const std::vector<Vec3>& force);
139  void setParameters(const std::map<std::string, double>& params);
140  void setEnergy(double ke, double pe);
141  void setPeriodicBoxVectors(const Vec3& a, const Vec3& b, const Vec3& c);
142 private:
143  State state;
144 };
145 
146 } // namespace OpenMM
147 
148 #endif /*OPENMM_STATE_H_*/