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https://github.com/openmm/openmm
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1b6236a8cc
* Reference implementation of RGForce * GPU implementation of RGForce * Serialization * Documentation * Fix compilation error * Fixed error building API docs
55 lines
1.8 KiB
C++
55 lines
1.8 KiB
C++
/* Portions copyright (c) 2025 Stanford University and Simbios.
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* Contributors: Peter Eastman
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*
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* Permission is hereby granted, free of charge, to any person obtaining
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* a copy of this software and associated documentation files (the
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* "Software"), to deal in the Software without restriction, including
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* without limitation the rights to use, copy, modify, merge, publish,
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* distribute, sublicense, and/or sell copies of the Software, and to
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* permit persons to whom the Software is furnished to do so, subject
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* to the following conditions:
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*
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* The above copyright notice and this permission notice shall be included
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* in 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
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* OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
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* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
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* IN NO EVENT SHALL THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE
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* LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION
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* OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
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* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
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*/
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#ifndef __ReferenceRGForce_H__
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#define __ReferenceRGForce_H__
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#include "openmm/RGForce.h"
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#include <vector>
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namespace OpenMM {
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class ReferenceRGForce {
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private:
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std::vector<int> particles;
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public:
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/**
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* Constructor
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*/
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ReferenceRGForce(std::vector<int>& particles);
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/**
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* Calculate the interaction.
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*
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* @param atomCoordinates atom coordinates
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* @param forces the forces are added to this
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* @return the energy of the interaction
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*/
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double calculateIxn(std::vector<OpenMM::Vec3>& atomCoordinates, std::vector<OpenMM::Vec3>& forces) const;
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};
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} // namespace OpenMM
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#endif // __ReferenceRGForce_H__
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