Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2013-2023 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_vesselbase_FunctionVessel_h
      23             : #define __PLUMED_vesselbase_FunctionVessel_h
      24             : 
      25             : #include <string>
      26             : #include <cstring>
      27             : #include <vector>
      28             : #include "ValueVessel.h"
      29             : #include "core/Value.h"
      30             : 
      31             : namespace PLMD {
      32             : namespace vesselbase {
      33             : 
      34             : /**
      35             : \ingroup TOOLBOX
      36             : Objects that inherit from FunctionVessel can be used (in tandem with PLMD::vesselbase::ActionWithVessel) to calculate
      37             : functions of the form \f$\prod_k H_k[ \sum_j \prod_i g_i(x) ]\f$.  They should take in a series of values
      38             : and return one single value.
      39             : */
      40             : 
      41           0 : class FunctionVessel : public ValueVessel {
      42             : protected:
      43             : /// Are the derivatives differentiable
      44             :   bool diffweight;
      45             : /// Are we normalising by the weight
      46             :   bool norm;
      47             : /// Are we using the tolerance
      48             :   bool usetol;
      49             : public:
      50             :   static void registerKeywords( Keywords& keys );
      51             :   explicit FunctionVessel( const VesselOptions& );
      52             : /// This does the resizing of the buffer
      53             :   void resize() override;
      54             : /// Do the calcualtion
      55             :   void calculate( const unsigned& current, MultiValue& myvals, std::vector<double>& buffer, std::vector<unsigned>& der_list ) const override;
      56             : /// Do any transformations of the value that are required
      57             :   virtual double calcTransform( const double& val, double& df ) const ;
      58             : /// Finish the calculation of the quantity
      59             :   void finish( const std::vector<double>& buffer ) override;
      60             : /// Finish with any transforms required
      61             :   virtual double finalTransform( const double& val, double& dv );
      62             : };
      63             : 
      64             : }
      65             : }
      66             : #endif