/* -------------------------------------------------------------------------- * * 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 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 "ReferenceKernels.h" using namespace OpenMM; using namespace std; void ReferenceCalcStandardMMForcesKernel::initialize(const vector >& bondIndices, const vector >& bondParameters, const vector >& angleIndices, const vector >& angleParameters, const vector >& periodicTorsionIndices, const vector >& periodicTorsionParameters, const vector >& rbTorsionIndices, const vector >& rbTorsionParameters, const vector >& bonded14Indices, const vector >& exclusions, const vector >& nonbondedParameters) { } void ReferenceCalcStandardMMForcesKernel::execute(const Stream& positions, Stream& forces) { } void ReferenceCalcStandardMMEnergyKernel::initialize(const vector >& bondIndices, const vector >& bondParameters, const vector >& angleIndices, const vector >& angleParameters, const vector >& periodicTorsionIndices, const vector >& periodicTorsionParameters, const vector >& rbTorsionIndices, const vector >& rbTorsionParameters, const vector >& bonded14Indices, const vector >& exclusions, const vector >& nonbondedParameters) { } double ReferenceCalcStandardMMEnergyKernel::execute(const Stream& positions) { return 0.0; // TODO implement correctly } void ReferenceCalcGBSAOBCForcesKernel::initialize(const vector& bornRadii, const vector >& atomParameters, double solventDielectric, double soluteDielectric) { } void ReferenceCalcGBSAOBCForcesKernel::execute(const Stream& positions, Stream& forces) { } void CalcGBSAOBCEnergyKernel::initialize(const vector& bornRadii, const vector >& atomParameters, double solventDielectric, double soluteDielectric) { } double CalcGBSAOBCEnergyKernel::execute(const Stream& positions) { return 0.0; // TODO implement correctly } void ReferenceIntegrateVerletStepKernel::initialize(const vector& masses, const vector >& constraintIndices, const vector& constraintLengths) { } void ReferenceIntegrateVerletStepKernel::execute(Stream& positions, Stream& velocities, const Stream& forces, double stepSize) { } void ReferenceIntegrateLangevinStepKernel::initialize(const vector& masses, const vector >& constraintIndices, const vector& constraintLengths) { } void ReferenceIntegrateLangevinStepKernel::execute(Stream& positions, Stream& velocities, const Stream& forces, double temperature, double friction, double stepSize) { } void ReferenceIntegrateBrownianStepKernel::initialize(const vector& masses, const vector >& constraintIndices, const vector& constraintLengths) { } void ReferenceIntegrateBrownianStepKernel::execute(Stream& positions, Stream& velocities, const Stream& forces, double temperature, double friction, double stepSize) { } void ReferenceApplyAndersenThermostatKernel::initialize(const vector& masses) { } void ReferenceApplyAndersenThermostatKernel::execute(Stream& velocities, double temperature, double collisionFrequency, double stepSize) { } void ReferenceCalcKineticEnergyKernel::initialize(const vector& masses) { } double ReferenceCalcKineticEnergyKernel::execute(const Stream& positions) { return 0.0; // TODO implement correctly }