Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2016-2020 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_gridtools_ActionWithGrid_h
      23             : #define __PLUMED_gridtools_ActionWithGrid_h
      24             : 
      25             : #include "vesselbase/ActionWithAveraging.h"
      26             : #include "AverageOnGrid.h"
      27             : 
      28             : namespace PLMD {
      29             : namespace gridtools {
      30             : 
      31         136 : class ActionWithGrid : public vesselbase::ActionWithAveraging {
      32             : private:
      33             : /// The total number of bins
      34             :   std::vector<unsigned> nbins;
      35             : /// The spacing between grid points
      36             :   std::vector<double> gspacing;
      37             : /// The weights we are going to use for reweighting
      38             :   std::vector<Value*> weights;
      39             : protected:
      40             : /// The grid vessel
      41             :   GridVessel* mygrid;
      42             : /// Read in stuff that is specifically for the grid and create it.
      43             : /// Notice that this not only returns a unique_ptr but also set the protected
      44             : /// member mygrid as an alias to that unique_ptr.
      45             :   std::unique_ptr<GridVessel> createGrid( const std::string& type, const std::string& inputstr );
      46             : public:
      47             :   static void registerKeywords( Keywords& keys );
      48             :   explicit ActionWithGrid( const ActionOptions& );
      49             :   virtual void turnOnDerivatives();
      50             :   void calculate();
      51             :   void runTask( const unsigned& current, MultiValue& myvals ) const ;
      52             :   virtual void compute( const unsigned& current, MultiValue& myvals ) const = 0;
      53             : };
      54             : 
      55             : }
      56             : }
      57             : #endif