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05472c9a81
* Replace SimTK-containing file headers * Update file headers for new Tinker reader files added
67 lines
3.3 KiB
C++
67 lines
3.3 KiB
C++
#ifndef OPENMM_REFERENCECONSTANTPOTENTIAL14_H_
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#define OPENMM_REFERENCECONSTANTPOTENTIAL14_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) 2006-2025 Stanford University and the Authors. *
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* Authors: Pande Group, Evan Pretti *
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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 "ReferenceBondIxn.h"
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#include "openmm/internal/windowsExport.h"
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namespace OpenMM {
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class OPENMM_EXPORT ReferenceConstantPotential14 : public ReferenceBondIxn {
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public:
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ReferenceConstantPotential14();
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~ReferenceConstantPotential14();
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/**
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* Sets the force to use periodic boundary conditions with the specified
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* vectors.
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*/
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void setPeriodic(OpenMM::Vec3* vectors);
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/**
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* Calculates 1-4 nonbonded interactions (i.e., exceptions with a non-zero
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* charge product that should behave effectively as bonded interactions.
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* parameters should contain a single item (the charge product).
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*/
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void calculateBondIxn(std::vector<int>& atomIndices, std::vector<OpenMM::Vec3>& atomCoordinates,
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std::vector<double>& parameters, std::vector<OpenMM::Vec3>& forces,
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double* totalEnergy, double* energyParamDerivs);
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private:
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bool periodic;
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OpenMM::Vec3 periodicBoxVectors[3];
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};
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} // namespace OpenMM
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#endif // OPENMM_REFERENCECONSTANTPOTENTIAL14_H_
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