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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 *
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 "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);
64 double getMinimizationErrorTolerance() const {
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_*/
OpenMM::DrudeSCFIntegrator::getMinimizationErrorTolerance
double getMinimizationErrorTolerance() const
Get the error tolerance to use when minimizing the potential energy.
Definition: DrudeSCFIntegrator.h:64
OpenMM::DrudeSCFIntegrator::setMinimizationErrorTolerance
void setMinimizationErrorTolerance(double tol)
Set the error tolerance to use when minimizing the potential energy.
Definition: DrudeSCFIntegrator.h:73
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::Kernel
A Kernel encapsulates a particular implementation of a calculation that can be performed on the data ...
Definition: Kernel.h:58
OpenMM::DrudeSCFIntegrator
This is a leap-frog Verlet Integrator that simulates systems with Drude particles.
Definition: DrudeSCFIntegrator.h:50
OpenMM
Definition: AndersenThermostat.h:40