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Integrator.h
1 #ifndef OPENMM_INTEGRATOR_H_
2 #define OPENMM_INTEGRATOR_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 "State.h"
36 #include "Vec3.h"
37 #include <map>
38 #include <vector>
39 #include "internal/windowsExport.h"
40
41 namespace OpenMM {
42
43 class Context;
44 class ContextImpl;
45
54 class OPENMM_EXPORT Integrator {
55 public:
56 Integrator();
57 virtual ~Integrator();
64 double getStepSize() const {
65 return stepSize;
66 }
73 void setStepSize(double size) {
74 stepSize = size;
75 }
79 double getConstraintTolerance() const {
80 return constraintTol;
81 }
85 void setConstraintTolerance(double tol) {
86 constraintTol = tol;
87 }
93 virtual void step(int steps) = 0;
94 protected:
95 friend class Context;
96 friend class ContextImpl;
97 ContextImpl* context;
98 Context* owner;
104 virtual void initialize(ContextImpl& context) = 0;
109 virtual void cleanup() {
110 };
114 virtual std::vector<std::string> getKernelNames() = 0;
124 virtual void stateChanged(State::DataType changed) {
125 }
131 virtual double computeKineticEnergy() = 0;
132 private:
133 double stepSize, constraintTol;
134 };
135
136 } // namespace OpenMM
137
138 #endif /*OPENMM_INTEGRATOR_H_*/
OpenMM::Integrator::setStepSize
void setStepSize(double size)
Set the size of each time step, in picoseconds.
Definition: Integrator.h:73
OpenMM::Context
A Context stores the complete state of a simulation.
Definition: Context.h:67
OpenMM::Integrator::owner
Context * owner
Definition: Integrator.h:98
OpenMM::Integrator
An Integrator defines a method for simulating a System by integrating the equations of motion...
Definition: Integrator.h:54
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::Integrator::cleanup
virtual void cleanup()
This will be called by the Context when it is destroyed to let the Integrator do any necessary cleanu...
Definition: Integrator.h:109
OpenMM::Integrator::context
ContextImpl * context
Definition: Integrator.h:97
OpenMM
Definition: AndersenThermostat.h:40
OpenMM::Integrator::setConstraintTolerance
void setConstraintTolerance(double tol)
Set the distance tolerance within which constraints are maintained, as a fraction of the constrained ...
Definition: Integrator.h:85
OpenMM::Integrator::stateChanged
virtual void stateChanged(State::DataType changed)
This will be called by the Context when the user modifies aspects of the context state, such as positions, velocities, or parameters.
Definition: Integrator.h:124
OpenMM::Integrator::getConstraintTolerance
double getConstraintTolerance() const
Get the distance tolerance within which constraints are maintained, as a fraction of the constrained ...
Definition: Integrator.h:79
OpenMM::Integrator::getStepSize
double getStepSize() const
Get the size of each time step, in picoseconds.
Definition: Integrator.h:64