Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2016-2023 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_gridtools_ActionWithIntegral_h
      23             : #define __PLUMED_gridtools_ActionWithIntegral_h
      24             : 
      25             : #include "ActionWithInputGrid.h"
      26             : 
      27             : namespace PLMD {
      28             : namespace gridtools {
      29             : 
      30             : class ActionWithIntegral : public ActionWithInputGrid {
      31             : private:
      32             :   double volume;
      33             :   std::vector<double> forcesToApply;
      34             : protected:
      35             : /// Get the volume of a grid box
      36             :   double getVolume() const ;
      37             : public:
      38             :   static void registerKeywords( Keywords& keys );
      39             :   explicit ActionWithIntegral(const ActionOptions&ao);
      40             :   unsigned getNumberOfDerivatives() override;
      41             :   void turnOnDerivatives() override;
      42             : /// Unless I am mistaken an integral should never be a periodic function
      43           0 :   bool isPeriodic() override { return false; }
      44             :   void apply() override;
      45             : };
      46             : 
      47             : inline
      48             : double ActionWithIntegral::getVolume() const {
      49       11410 :   return volume;
      50             : }
      51             : 
      52             : inline
      53         102 : unsigned ActionWithIntegral::getNumberOfDerivatives() {
      54         102 :   return ingrid->getNumberOfPoints();
      55             : }
      56             : 
      57             : }
      58             : }
      59             : #endif
      60             :