Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2015-2023 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_ActionWithInputGrid_h
      23             : #define __PLUMED_gridtools_ActionWithInputGrid_h
      24             : 
      25             : #include "core/ActionPilot.h"
      26             : #include "ActionWithGrid.h"
      27             : 
      28             : namespace PLMD {
      29             : namespace gridtools {
      30             : 
      31             : class ActionWithInputGrid : public ActionWithGrid {
      32             :   friend class DumpGrid;
      33             : private:
      34             :   unsigned mycomp;
      35             : protected:
      36             :   GridVessel* ingrid;
      37             :   double getFunctionValue( const unsigned& ipoint ) const ;
      38             :   double getFunctionValue( const std::vector<unsigned>& ip ) const ;
      39             :   double getFunctionValueAndDerivatives( const std::vector<double>& x, std::vector<double>& der ) const ;
      40             : public:
      41             :   static void registerKeywords( Keywords& keys );
      42             :   explicit ActionWithInputGrid(const ActionOptions&ao);
      43             :   void clearAverage() override;
      44             :   void prepareForAveraging() override;
      45          70 :   virtual bool checkAllActive() const { return true; }
      46             :   void performOperations( const bool& from_update ) override;
      47          28 :   void apply() override {};
      48             : };
      49             : 
      50             : inline
      51      117146 : double ActionWithInputGrid::getFunctionValue( const unsigned& ipoint ) const {
      52      117146 :   unsigned dim=ingrid->getDimension(); if( ingrid->noderiv ) dim=0;
      53      117146 :   return ingrid->getGridElement( ipoint, mycomp*(1+dim) );
      54             : }
      55             : 
      56             : inline
      57       32928 : double ActionWithInputGrid::getFunctionValue( const std::vector<unsigned>& ip ) const {
      58       32928 :   return getFunctionValue( ingrid->getIndex(ip) );
      59             : }
      60             : 
      61             : inline
      62             : double ActionWithInputGrid::getFunctionValueAndDerivatives( const std::vector<double>& x, std::vector<double>& der ) const {
      63        8543 :   return ingrid->getValueAndDerivatives( x, mycomp, der );
      64             : }
      65             : 
      66             : }
      67             : }
      68             : #endif
      69             :