mirror of
https://github.com/openmm/openmm
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83 lines
3.1 KiB
C++
83 lines
3.1 KiB
C++
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/* Portions copyright (c) 2017-2023 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 __ReferenceCustomCVForce_H__
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#define __ReferenceCustomCVForce_H__
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#include "openmm/CustomCVForce.h"
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#include "openmm/internal/ContextImpl.h"
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#include "lepton/CompiledExpression.h"
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#include "lepton/CustomFunction.h"
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#include <map>
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#include <string>
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#include <vector>
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namespace OpenMM {
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class ReferenceCustomCVForce {
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private:
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class TabulatedFunctionWrapper;
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Lepton::CompiledExpression energyExpression;
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std::vector<std::string> variableNames, paramDerivNames, globalParameterNames;
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std::vector<Lepton::CompiledExpression> variableDerivExpressions;
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std::vector<Lepton::CompiledExpression> paramDerivExpressions;
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std::vector<double> globalValues, cvValues;
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std::vector<Lepton::CustomFunction*> tabulatedFunctions;
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public:
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/**
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* Constructor
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*/
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ReferenceCustomCVForce(const OpenMM::CustomCVForce& force);
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/**
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* Destructor
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*/
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~ReferenceCustomCVForce();
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/**
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* Update any tabulated functions used by the force. This is called when the user calls
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* updateParametersInContext().
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*/
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void updateTabulatedFunctions(const OpenMM::CustomCVForce& force);
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/**
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* Calculate the interaction.
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*
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* @param innerContext the context created by the force for evaluating collective variables
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* @param atomCoordinates atom coordinates
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* @param globalParameters the values of global parameters
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* @param forces the forces are added to this
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* @param totalEnergy the energy is added to this
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* @param energyParamDerivs parameter derivatives are added to this
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*/
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void calculateIxn(ContextImpl& innerContext, std::vector<OpenMM::Vec3>& atomCoordinates,
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const std::map<std::string, double>& globalParameters,
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std::vector<OpenMM::Vec3>& forces, double* totalEnergy, std::map<std::string, double>& energyParamDerivs);
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};
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} // namespace OpenMM
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#endif // __ReferenceCustomCVForce_H__
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