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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 <string>
38 #include <vector>
39 #include "internal/windowsExport.h"
40
41 namespace OpenMM {
42
54 class OPENMM_EXPORT State {
55 public:
56 class StateBuilder;
61 enum DataType {Positions=1, Velocities=2, Forces=4, Energy=8, Parameters=16};
65 State();
69 double getTime() const;
73 const std::vector<Vec3>& getPositions() const;
77 const std::vector<Vec3>& getVelocities() const;
81 const std::vector<Vec3>& getForces() const;
90 double getKineticEnergy() const;
94 double getPotentialEnergy() const;
102 void getPeriodicBoxVectors(Vec3& a, Vec3& b, Vec3& c) const;
106 double getPeriodicBoxVolume() const;
110 const std::map<std::string, double>& getParameters() const;
114 int getDataTypes() const;
115 private:
116 State(double time);
117 void setPositions(const std::vector<Vec3>& pos);
118 void setVelocities(const std::vector<Vec3>& vel);
119 void setForces(const std::vector<Vec3>& force);
120 void setParameters(const std::map<std::string, double>& params);
121 void setEnergy(double ke, double pe);
122 void setPeriodicBoxVectors(const Vec3& a, const Vec3& b, const Vec3& c);
123 int types;
124 double time, ke, pe;
125 std::vector<Vec3> positions;
126 std::vector<Vec3> velocities;
127 std::vector<Vec3> forces;
128 Vec3 periodicBoxVectors[3];
129 std::map<std::string, double> parameters;
130 };
131
137 class OPENMM_EXPORT State::StateBuilder {
138 public:
139 StateBuilder(double time);
140 State getState();
141 void setPositions(const std::vector<Vec3>& pos);
142 void setVelocities(const std::vector<Vec3>& vel);
143 void setForces(const std::vector<Vec3>& force);
144 void setParameters(const std::map<std::string, double>& params);
145 void setEnergy(double ke, double pe);
146 void setPeriodicBoxVectors(const Vec3& a, const Vec3& b, const Vec3& c);
147 private:
148 State state;
149 };
150
151 } // namespace OpenMM
152
153 #endif /*OPENMM_STATE_H_*/
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::Vec3
This class represents a three component vector.
Definition: Vec3.h:45
OpenMM::State::DataType
DataType
This is an enumeration of the types of data which may be stored in a State.
Definition: State.h:61
OpenMM
Definition: AndersenThermostat.h:40