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38 * Contains classes and methods related to use of MuParser in pulling
40 * \author Oliver Fleetwood <oliver.fleetwood@gmail.com>
41 * \author Paul Bauer <paul.bauer.q@gmail.com>
42 * \author Joe Jordan <ejjordan@kth.se>
43 * \author Berk Hess <hess@kth.se>
46 #ifndef GMX_PULL_PULLCOORDEXPRESSIONPARSER_H
47 #define GMX_PULL_PULLCOORDEXPRESSIONPARSER_H
56 # include <muParser.h>
60 //! Defines a dummy Parser type to reduce use of the preprocessor.
61 using Parser = std::false_type;
65 struct pull_coord_work_t;
72 /*! \brief Class with a mathematical expression and parser.
75 * The class handles parser instantiation from an mathematical expression, e.g. 'x1*x2',
76 * and evaluates the expression given the variables' numerical values.
78 * Note that for performance reasons you should not create a new PullCoordExpressionParser
79 * for every evaluation.
80 * Instead, instantiate one PullCoordExpressionParser per expression,
81 * then update the variables before the next evaluation.
84 class PullCoordExpressionParser
87 //! Constructor which takes a mathematical expression and the number of variables as arguments
88 PullCoordExpressionParser(const std::string& expression, int numVariables);
90 //! Evaluates the expression with the numerical values passed in \p variables.
91 double evaluate(ArrayRef<const double> variables);
94 /*! \brief The mathematical expression, e.g. 'x1*x2' */
95 std::string expression_;
97 /*! \brief A vector containing the numerical values of the variables before parser evaluation.
99 * muParser compiles the expression to bytecode, then binds to the memory address
100 * of these vector elements, making the evaluations fast and memory efficient.
102 std::vector<double> variableValues_;
104 /*! \brief The parser_ which compiles and evaluates the mathematical expression */
105 std::unique_ptr<mu::Parser> parser_;
110 #endif // GMX_PULL_PULLCOORDEXPRESSIONPARSER_H