Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2012-2023 The plumed team
       3             :    (see the PEOPLE file at the root of the distribution for a list of names)
       4             : 
       5             :    See http://www.plumed.org for more information.
       6             : 
       7             :    This file is part of plumed, version 2.
       8             : 
       9             :    plumed is free software: you can redistribute it and/or modify
      10             :    it under the terms of the GNU Lesser General Public License as published by
      11             :    the Free Software Foundation, either version 3 of the License, or
      12             :    (at your option) any later version.
      13             : 
      14             :    plumed is distributed in the hope that it will be useful,
      15             :    but WITHOUT ANY WARRANTY; without even the implied warranty of
      16             :    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
      17             :    GNU Lesser General Public License for more details.
      18             : 
      19             :    You should have received a copy of the GNU Lesser General Public License
      20             :    along with plumed.  If not, see <http://www.gnu.org/licenses/>.
      21             : +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
      22             : #ifndef __PLUMED_tools_LeptonCall_h
      23             : #define __PLUMED_tools_LeptonCall_h
      24             : 
      25             : #include "core/Action.h"
      26             : #include "lepton/Lepton.h"
      27             : 
      28             : namespace PLMD {
      29             : 
      30             : /// \ingroup TOOLBOX
      31             : class LeptonCall {
      32             : private:
      33             :   unsigned nargs;
      34             :   bool allow_extra_args;
      35             : /// Lepton expression.
      36             : /// \warning Since lepton::CompiledExpression is mutable, a vector is necessary for multithreading!
      37             :   std::vector<lepton::CompiledExpression> expression;
      38             : /// Lepton expression for derivative
      39             : /// \warning Since lepton::CompiledExpression is mutable, a vector is necessary for multithreading!
      40             :   std::vector<std::vector<lepton::CompiledExpression> > expression_deriv;
      41             :   std::vector<double*> lepton_ref;
      42             :   std::vector<double*> lepton_ref_deriv;
      43             : public:
      44             :   void set(const std::string & func, const std::vector<std::string>& var, Action* action=NULL, const bool& a=false );
      45             :   unsigned getNumberOfArguments() const ;
      46             :   double evaluate( const std::vector<double>& args ) const ;
      47             :   double evaluateDeriv( const unsigned& ider, const std::vector<double>& args ) const ;
      48             : };
      49             : 
      50             : inline
      51             : unsigned LeptonCall::getNumberOfArguments() const {
      52      567230 :   return nargs;
      53             : }
      54             : 
      55             : }
      56             : 
      57             : #endif
      58             :