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DrudeSCFIntegrator.h
1 #ifndef OPENMM_DRUDESCFINTEGRATOR_H_
2 #define OPENMM_DRUDESCFINTEGRATOR_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 *
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32  * USE OR OTHER DEALINGS IN THE SOFTWARE. *
33  * -------------------------------------------------------------------------- */
34 
35 #include "openmm/Integrator.h"
36 #include "openmm/Kernel.h"
37 #include "openmm/internal/windowsExportDrude.h"
38 
39 namespace OpenMM {
40 
50 class OPENMM_EXPORT_DRUDE DrudeSCFIntegrator : public Integrator {
51 public:
57  DrudeSCFIntegrator(double stepSize);
65  return tolerance;
66  }
73  void setMinimizationErrorTolerance(double tol) {
74  tolerance = tol;
75  }
81  void step(int steps);
82 protected:
88  void initialize(ContextImpl& context);
93  void cleanup();
97  void stateChanged(State::DataType changed);
101  std::vector<std::string> getKernelNames();
105  double computeKineticEnergy();
106 private:
107  double tolerance;
108  Kernel kernel;
109 };
110 
111 } // namespace OpenMM
112 
113 #endif /*OPENMM_DRUDESCFINTEGRATOR_H_*/
double getMinimizationErrorTolerance() const
Get the error tolerance to use when minimizing the potential energy.
Definition: DrudeSCFIntegrator.h:64
void setMinimizationErrorTolerance(double tol)
Set the error tolerance to use when minimizing the potential energy.
Definition: DrudeSCFIntegrator.h:73
An Integrator defines a method for simulating a System by integrating the equations of motion...
Definition: Integrator.h:54
DataType
This is an enumeration of the types of data which may be stored in a State.
Definition: State.h:61
A Kernel encapsulates a particular implementation of a calculation that can be performed on the data ...
Definition: Kernel.h:58
This is a leap-frog Verlet Integrator that simulates systems with Drude particles.
Definition: DrudeSCFIntegrator.h:50
Definition: AndersenThermostat.h:40