mirror of
https://github.com/openmm/openmm
synced 2026-06-03 06:39:48 +09:00
100 lines
3.9 KiB
C++
100 lines
3.9 KiB
C++
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/* Portions copyright (c) 2009-2018 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 __ReferenceCustomExternalIxn_H__
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#define __ReferenceCustomExternalIxn_H__
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#include "ReferenceCustomExternalIxn.h"
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#include "openmm/Vec3.h"
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#include "lepton/CompiledExpression.h"
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namespace OpenMM {
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class ReferenceCustomExternalIxn {
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private:
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Lepton::CompiledExpression energyExpression;
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Lepton::CompiledExpression forceExpressionX;
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Lepton::CompiledExpression forceExpressionY;
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Lepton::CompiledExpression forceExpressionZ;
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std::vector<double*> energyParams;
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std::vector<double*> forceXParams;
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std::vector<double*> forceYParams;
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std::vector<double*> forceZParams;
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double *energyX, *energyY, *energyZ;
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double *forceXX, *forceXY, *forceXZ;
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double *forceYX, *forceYY, *forceYZ;
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double *forceZX, *forceZY, *forceZZ;
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int numParameters;
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public:
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/**---------------------------------------------------------------------------------------
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Constructor
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--------------------------------------------------------------------------------------- */
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ReferenceCustomExternalIxn(const Lepton::CompiledExpression& energyExpression, const Lepton::CompiledExpression& forceExpressionX,
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const Lepton::CompiledExpression& forceExpressionY, const Lepton::CompiledExpression& forceExpressionZ,
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const std::vector<std::string>& parameterNames);
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/**---------------------------------------------------------------------------------------
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Destructor
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--------------------------------------------------------------------------------------- */
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~ReferenceCustomExternalIxn();
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/**---------------------------------------------------------------------------------------
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Set the values of all global parameters.
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--------------------------------------------------------------------------------------- */
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void setGlobalParameters(std::map<std::string, double> parameters);
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/**---------------------------------------------------------------------------------------
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Calculate Custom External Force
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@param atomIndex the index of the atom to apply the force to
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@param atomCoordinates atom coordinates
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@param parameters parameter values
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@param forces force array (forces added)
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@param energy energy is added to this
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--------------------------------------------------------------------------------------- */
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void calculateForce(int atomIndex, std::vector<OpenMM::Vec3>& atomCoordinates,
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std::vector<double>& parameters, std::vector<OpenMM::Vec3>& forces, double* energy) const;
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};
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} // namespace OpenMM
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#endif // _ReferenceCustomBondIxn___
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