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AndersenThermostatImpl.h
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#ifndef OPENMM_ANDERSENTHERMOSTATIMPL_H_
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#define OPENMM_ANDERSENTHERMOSTATIMPL_H_
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/* -------------------------------------------------------------------------- *
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* OpenMM *
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* -------------------------------------------------------------------------- *
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* This is part of the OpenMM molecular simulation toolkit originating from *
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* Simbios, the NIH National Center for Physics-Based Simulation of *
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* Biological Structures at Stanford, funded under the NIH Roadmap for *
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* Medical Research, grant U54 GM072970. See https://simtk.org. *
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* *
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* Portions copyright (c) 2008-2010 Stanford University and the Authors. *
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* Authors: Peter Eastman *
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* Contributors: *
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* *
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* Permission is hereby granted, free of charge, to any person obtaining a *
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* copy of this software and associated documentation files (the "Software"), *
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* to deal in the Software without restriction, including without limitation *
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* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
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* and/or sell copies of the Software, and to permit persons to whom the *
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* Software is furnished to do so, subject to the following conditions: *
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* *
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* The above copyright notice and this permission notice shall be included in *
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* all copies or substantial portions of the Software. *
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* *
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* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
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* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
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* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
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* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
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* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
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* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
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* USE OR OTHER DEALINGS IN THE SOFTWARE. *
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* -------------------------------------------------------------------------- */
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#include "ForceImpl.h"
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#include "openmm/AndersenThermostat.h"
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#include "openmm/Kernel.h"
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#include <string>
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namespace
OpenMM {
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class
System;
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class
OPENMM_EXPORT
AndersenThermostatImpl
:
public
ForceImpl
{
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public
:
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AndersenThermostatImpl
(
const
AndersenThermostat
& owner);
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void
initialize(
ContextImpl
& context);
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const
AndersenThermostat
&
getOwner
()
const
{
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return
owner;
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}
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void
updateContextState(
ContextImpl
& context);
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double
calcForcesAndEnergy
(
ContextImpl
& context,
bool
includeForces,
bool
includeEnergy,
int
groups) {
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// This force doesn't apply forces to particles.
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return
0.0;
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}
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std::map<std::string, double> getDefaultParameters();
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std::vector<std::string> getKernelNames();
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static
std::vector<std::vector<int> > calcParticleGroups(
const
System
& system);
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private
:
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static
void
tagParticlesInGroup(
int
particle,
int
group, std::vector<int>& particleGroup, std::vector<std::vector<int> >& particleConstraints);
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const
AndersenThermostat
& owner;
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Kernel
kernel;
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};
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}
// namespace OpenMM
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#endif
/*OPENMM_ANDERSENTHERMOSTATIMPL_H_*/
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AndersenThermostatImpl.h
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