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https://github.com/openmm/openmm
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05472c9a81
* Replace SimTK-containing file headers * Update file headers for new Tinker reader files added
82 lines
3.7 KiB
C++
82 lines
3.7 KiB
C++
#ifndef OPENMM_REFERENCEPLATFORM_H_
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#define OPENMM_REFERENCEPLATFORM_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. *
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* See https://openmm.org/development. *
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* *
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* Portions copyright (c) 2008-2025 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 "openmm/Platform.h"
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#include "openmm/System.h"
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#include "openmm/internal/ThreadPool.h"
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#include "openmm/internal/windowsExport.h"
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#include "ReferenceConstraints.h"
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#include "ReferenceVirtualSites.h"
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#include <map>
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#include <vector>
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namespace OpenMM {
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/**
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* This Platform subclass uses the reference implementations of all the OpenMM kernels.
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*/
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class OPENMM_EXPORT ReferencePlatform : public Platform {
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public:
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class PlatformData;
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ReferencePlatform();
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const std::string& getName() const {
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static const std::string name = "Reference";
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return name;
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}
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double getSpeed() const;
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bool supportsDoublePrecision() const;
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void contextCreated(ContextImpl& context, const std::map<std::string, std::string>& properties) const;
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void contextDestroyed(ContextImpl& context) const;
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};
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class OPENMM_EXPORT ReferencePlatform::PlatformData {
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public:
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PlatformData(const System& system, int numThreads);
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~PlatformData();
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int numParticles;
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long long stepCount;
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double time;
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ThreadPool threads;
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std::vector<Vec3>* positions;
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std::vector<Vec3>* velocities;
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std::vector<Vec3>* forces;
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Vec3* periodicBoxSize;
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Vec3* periodicBoxVectors;
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ReferenceConstraints* constraints;
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ReferenceVirtualSites* virtualSites;
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std::map<std::string, double>* energyParameterDerivatives;
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};
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} // namespace OpenMM
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#endif /*OPENMM_REFERENCEPLATFORM_H_*/
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