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VariableVerletIntegrator.h
#ifndef OPENMM_VARIABLEVERLETINTEGRATOR_H_
#define OPENMM_VARIABLEVERLETINTEGRATOR_H_
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008-2012 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "Integrator.h"
#include "openmm/Kernel.h"
#include "internal/windowsExport.h"
namespace OpenMM {
class OPENMM_EXPORT VariableVerletIntegrator : public Integrator {
public:
explicit VariableVerletIntegrator(double errorTol);
double getErrorTolerance() const {
return errorTol;
}
void setErrorTolerance(double tol) {
errorTol = tol;
}
void step(int steps);
void stepTo(double time);
protected:
void initialize(ContextImpl& context);
void cleanup();
std::vector<std::string> getKernelNames();
double computeKineticEnergy();
private:
double errorTol;
Kernel kernel;
};
} // namespace OpenMM
#endif /*OPENMM_VARIABLEVERLETINTEGRATOR_H_*/
OpenMM::VariableVerletIntegrator::setErrorTolerance
void setErrorTolerance(double tol)
Set the error tolerance.
Definition: VariableVerletIntegrator.h:78
OpenMM::VariableVerletIntegrator::getErrorTolerance
double getErrorTolerance() const
Get the error tolerance.
Definition: VariableVerletIntegrator.h:72
OpenMM::Integrator
An Integrator defines a method for simulating a System by integrating the equations of motion...
Definition: Integrator.h:54
OpenMM::Kernel
A Kernel encapsulates a particular implementation of a calculation that can be performed on the data ...
Definition: Kernel.h:58
OpenMM::VariableVerletIntegrator
This is an error contolled, variable time step Integrator that simulates a System using the leap-frog...
Definition: VariableVerletIntegrator.h:61
OpenMM
Definition: AndersenThermostat.h:40