#ifndef OPENMM_COMPILEDEXPRESSIONSET_H_ #define OPENMM_COMPILEDEXPRESSIONSET_H_ /* -------------------------------------------------------------------------- * * OpenMM * * -------------------------------------------------------------------------- * * This is part of the OpenMM molecular simulation toolkit originating from * * Simbios, the NIH National Center for Physics-Based Simulation of * * Biological Structures at Stanford, funded under the NIH Roadmap for * * Medical Research, grant U54 GM072970. See https://simtk.org. * * * * Portions copyright (c) 2014-2015 Stanford University and the Authors. * * Authors: Peter Eastman * * Contributors: * * * * Permission is hereby granted, free of charge, to any person obtaining a * * copy of this software and associated documentation files (the "Software"), * * to deal in the Software without restriction, including without limitation * * the rights to use, copy, modify, merge, publish, distribute, sublicense, * * and/or sell copies of the Software, and to permit persons to whom the * * Software is furnished to do so, subject to the following conditions: * * * * The above copyright notice and this permission notice shall be included in * * all copies or substantial portions of the Software. * * * * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR * * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, * * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL * * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, * * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR * * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE * * USE OR OTHER DEALINGS IN THE SOFTWARE. * * -------------------------------------------------------------------------- */ #include "lepton/CompiledExpression.h" #include "windowsExport.h" #include #include namespace OpenMM { /** * This class simplifies the management of a set of related CompiledExpressions that share variables. */ class OPENMM_EXPORT CompiledExpressionSet { public: CompiledExpressionSet(); /** * Add a CompiledExpression to the set. */ void registerExpression(Lepton::CompiledExpression& expression); /** * Get the index of a particular variable. */ int getVariableIndex(const std::string& name); /** * Set the value of a variable on every CompiledExpression. * * @param index the index of the variable, as returned by getVariableIndex() * @param value the value to set it to */ void setVariable(int index, double value); /** * Get the total number of variables for which indices have been allocated. */ int getNumVariables() const; private: std::vector expressions; std::vector variables; std::vector > variableReferences; }; } // namespace OpenMM #endif /*OPENMM_COMPILEDEXPRESSIONSET_H_*/