mirror of
https://github.com/openmm/openmm
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80 lines
3.2 KiB
C++
80 lines
3.2 KiB
C++
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/* Portions copyright (c) 2006 Stanford University and Simbios.
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* Contributors: Pande Group
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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 __ReferenceBondForce_H__
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#define __ReferenceBondForce_H__
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#include "ReferenceForce.h"
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#include "ReferenceBondIxn.h"
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namespace OpenMM {
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class OPENMM_EXPORT ReferenceBondForce : public ReferenceForce {
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private:
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public:
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/**---------------------------------------------------------------------------------------
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Constructor
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--------------------------------------------------------------------------------------- */
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ReferenceBondForce();
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/**---------------------------------------------------------------------------------------
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Destructor
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--------------------------------------------------------------------------------------- */
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~ReferenceBondForce();
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/**---------------------------------------------------------------------------------------
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Calculate forces/energy for bonds
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@param numberOfBonds number of bonds
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@param atomIndices indices of atoms participating in bond ixn: atomIndices[bondIndex][indices]
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@param atomCoordinates atom coordinates: atomCoordinates[atomIndex][3]
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@param parameters parameters: parameters[bondIndex][*]; contents of array
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depend on ixn
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@param forces force array (forces added to current values): forces[atomIndex][3]
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@param totalEnergy if not null, the energy will be added to this
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@param ReferenceBondIxn ixn to be calculated
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--------------------------------------------------------------------------------------- */
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void calculateForce(int numberOfBonds, std::vector<std::vector<int> >& atomIndices,
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std::vector<OpenMM::Vec3>& atomCoordinates,
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std::vector<std::vector<double> >& parameters, std::vector<OpenMM::Vec3>& forces,
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double* totalEnergy, ReferenceBondIxn& referenceBondIxn);
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};
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} // namespace OpenMM
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#endif // __ReferenceBondForce_H__
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