Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2017-2023 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_core_ActionForInterface_h
      23             : #define __PLUMED_core_ActionForInterface_h
      24             : 
      25             : #include "tools/TypesafePtr.h"
      26             : #include "ActionWithValue.h"
      27             : 
      28             : namespace PLMD {
      29             : 
      30             : class ActionForInterface : public ActionWithValue {
      31             :   friend class Atoms;
      32             :   friend class PlumedMain;
      33             : protected:
      34             : // Is this the first step
      35             :   bool firststep;
      36             : /// Have the forces in this action been scaled by another action
      37             :   bool wasscaled;
      38             : /// Action has been set
      39             :   bool wasset;
      40             : /// The role this plays
      41             :   std::string role;
      42             : public:
      43             :   static void registerKeywords(Keywords& keys);
      44             :   explicit ActionForInterface(const ActionOptions&ao);
      45             : /// Override clear the input data
      46      535259 :   void clearDerivatives(const bool& force=false) override {}
      47             : /// Override the need to deal with gradients
      48      535259 :   void setGradientsIfNeeded() override {}
      49             : /// Check if the value has been set
      50             :   bool hasBeenSet() const ;
      51             : /// The number of derivatives
      52      809817 :   unsigned getNumberOfDerivatives() override {
      53      809817 :     return 0;
      54             :   }
      55             : ///
      56             :   virtual void resetForStepStart() = 0;
      57             : /// Set the start point for the memory if needed
      58             :   virtual void setStart( const std::string& name, const unsigned& sss) = 0;
      59             : /// Set the stride for the memory if needed
      60             :   virtual void setStride( const std::string& name, const unsigned& sss) = 0;
      61             : /// Set the pointer to the value that contains this data
      62             :   virtual bool setValuePointer( const std::string& name, const TypesafePtr & ) = 0;
      63             : /// Set the force to the value that contains this data
      64             :   virtual bool setForcePointer( const std::string& name, const TypesafePtr & ) = 0;
      65             : /// This get the number of forces that need to be rescaled in rescale forces
      66           0 :   virtual unsigned getNumberOfForcesToRescale() const {
      67           0 :     plumed_merror("no method for rescaling forces for this type of input");
      68             :   }
      69             : /// Overriding this method from ActionWithValue ensures that taskLists that are set during share are not updated during calculate loop
      70             : //  void setupForCalculation( const bool& force=false ) override {}
      71             : /// Get the data
      72             :   virtual void share() = 0;
      73             :   virtual void shareAll() = 0;
      74             : /// Get the data to share
      75             :   virtual void wait() = 0;
      76             : /// Actually set the values for the output
      77      535259 :   void calculate() override {
      78      535259 :     firststep=false;
      79      535259 :     wasscaled=false;
      80      535259 :   }
      81       95963 :   virtual void reset() {}
      82             :   virtual void Set_comm(Communicator& comm) = 0;
      83             : /// For replica exchange
      84             :   virtual void writeBinary(std::ostream&o) = 0;
      85             :   virtual void readBinary(std::istream&i) = 0;
      86             :   virtual bool onStep() const = 0;
      87             :   std::string getRole() const ;
      88         843 :   ActionForInterface* castToActionForInterface() noexcept final {
      89         843 :     return this;
      90             :   }
      91             : };
      92             : 
      93             : inline
      94             : bool ActionForInterface::hasBeenSet() const {
      95      799598 :   return wasset;
      96             : }
      97             : 
      98             : }
      99             : #endif