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_bias_ReweightBase_h
      23             : #define __PLUMED_bias_ReweightBase_h
      24             : 
      25             : #include "core/ActionWithValue.h"
      26             : #include "core/ActionWithArguments.h"
      27             : 
      28             : namespace PLMD {
      29             : namespace bias {
      30             : 
      31             : class ReweightBase :
      32             :   public ActionWithValue,
      33             :   public ActionWithArguments
      34             : {
      35             : protected:
      36             : /// The temperature at which you are running the simulation
      37             :   double simtemp;
      38             : public:
      39             :   static void registerKeywords(Keywords&);
      40             :   explicit ReweightBase(const ActionOptions&ao);
      41           0 :   unsigned getNumberOfDerivatives() override { return 0; }
      42           7 :   virtual bool buildsWeightStore() const { return false; }
      43             :   void calculate() override;
      44           0 :   virtual void calculateWeights( const unsigned& nframes ) {}
      45             :   virtual double getLogWeight() = 0;
      46           0 :   virtual double getWeight( const unsigned& iweight ) const { plumed_error(); }
      47           0 :   virtual void clearData() {}
      48        6232 :   void apply() override {}
      49             : };
      50             : 
      51             : }
      52             : }
      53             : #endif