Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :  * -------------------------------------------------------------------------- *
       3             :  *                                   Lepton                                   *
       4             :  * -------------------------------------------------------------------------- *
       5             :  * This is part of the Lepton expression parser originating from              *
       6             :  * Simbios, the NIH National Center for Physics-Based Simulation of           *
       7             :  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
       8             :  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
       9             :  *                                                                            *
      10             :  * Portions copyright (c) 2013-2016 Stanford University and the Authors.      *
      11             :  * Authors: Peter Eastman                                                     *
      12             :  * Contributors:                                                              *
      13             :  *                                                                            *
      14             :  * Permission is hereby granted, free of charge, to any person obtaining a    *
      15             :  * copy of this software and associated documentation files (the "Software"), *
      16             :  * to deal in the Software without restriction, including without limitation  *
      17             :  * the rights to use, copy, modify, merge, publish, distribute, sublicense,   *
      18             :  * and/or sell copies of the Software, and to permit persons to whom the      *
      19             :  * Software is furnished to do so, subject to the following conditions:       *
      20             :  *                                                                            *
      21             :  * The above copyright notice and this permission notice shall be included in *
      22             :  * all copies or substantial portions of the Software.                        *
      23             :  *                                                                            *
      24             :  * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
      25             :  * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,   *
      26             :  * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL    *
      27             :  * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,    *
      28             :  * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR      *
      29             :  * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE  *
      30             :  * USE OR OTHER DEALINGS IN THE SOFTWARE.                                     *
      31             :  * -------------------------------------------------------------------------- *
      32             : +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
      33             : #ifndef __PLUMED_lepton_CustomFunction_h
      34             : #define __PLUMED_lepton_CustomFunction_h
      35             : 
      36             : /* -------------------------------------------------------------------------- *
      37             :  *                                   lepton                                   *
      38             :  * -------------------------------------------------------------------------- *
      39             :  * This is part of the lepton expression parser originating from              *
      40             :  * Simbios, the NIH National Center for Physics-Based Simulation of           *
      41             :  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
      42             :  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
      43             :  *                                                                            *
      44             :  * Portions copyright (c) 2009 Stanford University and the Authors.           *
      45             :  * Authors: Peter Eastman                                                     *
      46             :  * Contributors:                                                              *
      47             :  *                                                                            *
      48             :  * Permission is hereby granted, free of charge, to any person obtaining a    *
      49             :  * copy of this software and associated documentation files (the "Software"), *
      50             :  * to deal in the Software without restriction, including without limitation  *
      51             :  * the rights to use, copy, modify, merge, publish, distribute, sublicense,   *
      52             :  * and/or sell copies of the Software, and to permit persons to whom the      *
      53             :  * Software is furnished to do so, subject to the following conditions:       *
      54             :  *                                                                            *
      55             :  * The above copyright notice and this permission notice shall be included in *
      56             :  * all copies or substantial portions of the Software.                        *
      57             :  *                                                                            *
      58             :  * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
      59             :  * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,   *
      60             :  * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL    *
      61             :  * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM,    *
      62             :  * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR      *
      63             :  * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE  *
      64             :  * USE OR OTHER DEALINGS IN THE SOFTWARE.                                     *
      65             :  * -------------------------------------------------------------------------- */
      66             : 
      67             : #include "windowsIncludes.h"
      68             : 
      69             : namespace PLMD {
      70             : namespace lepton {
      71             : 
      72             : /**
      73             :  * This class is the interface for defining your own function that may be included in expressions.
      74             :  * To use it, create a concrete subclass that implements all of the virtual methods for each new function
      75             :  * you want to define.  Then when you call Parser::parse() to parse an expression, pass a map of
      76             :  * function names to CustomFunction objects.
      77             :  */
      78             : 
      79             : class LEPTON_EXPORT CustomFunction {
      80             : public:
      81           0 :     virtual ~CustomFunction() {
      82           0 :     }
      83             :     /**
      84             :      * Get the number of arguments this function expects.
      85             :      */
      86             :     virtual int getNumArguments() const = 0;
      87             :     /**
      88             :      * Evaluate the function.
      89             :      *
      90             :      * @param arguments    the array of argument values
      91             :      */
      92             :     virtual double evaluate(const double* arguments) const = 0;
      93             :     /**
      94             :      * Evaluate a derivative of the function.
      95             :      *
      96             :      * @param arguments    the array of argument values
      97             :      * @param derivOrder   an array specifying the number of times the function has been differentiated
      98             :      *                     with respect to each of its arguments.  For example, the array {0, 2} indicates
      99             :      *                     a second derivative with respect to the second argument.
     100             :      */
     101             :     virtual double evaluateDerivative(const double* arguments, const int* derivOrder) const = 0;
     102             :     /**
     103             :      * Create a new duplicate of this object on the heap using the "new" operator.
     104             :      */
     105             :     virtual CustomFunction* clone() const = 0;
     106             : };
     107             : 
     108             : } // namespace lepton
     109             : } // namespace PLMD
     110             : 
     111             : #endif /*LEPTON_CUSTOM_FUNCTION_H_*/