Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2020-2021 of Michele Invernizzi.
       3             : 
       4             :    This file is part of the OPES plumed module.
       5             : 
       6             :    The OPES plumed module is free software: you can redistribute it and/or modify
       7             :    it under the terms of the GNU Lesser General Public License as published by
       8             :    the Free Software Foundation, either version 3 of the License, or
       9             :    (at your option) any later version.
      10             : 
      11             :    The OPES plumed module is distributed in the hope that it will be useful,
      12             :    but WITHOUT ANY WARRANTY; without even the implied warranty of
      13             :    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
      14             :    GNU Lesser General Public License for more details.
      15             : 
      16             :    You should have received a copy of the GNU Lesser General Public License
      17             :    along with plumed.  If not, see <http://www.gnu.org/licenses/>.
      18             : +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
      19             : #ifndef __PLUMED_opes_ExpansionCVs_h
      20             : #define __PLUMED_opes_ExpansionCVs_h
      21             : 
      22             : #include "core/ActionWithValue.h"
      23             : #include "core/ActionWithArguments.h"
      24             : 
      25             : namespace PLMD {
      26             : namespace opes {
      27             : 
      28             : /*
      29             : \ingroup INHERIT
      30             : This is the abstract base class to use for implementing expansion CVs (ECVs).
      31             : ECVs should be used together with the OPESexpanded action.
      32             : They take as argument regular CVs, and output them as components without modification.
      33             : */
      34             : 
      35             : class ExpansionCVs:
      36             :   public ActionWithValue,
      37             :   public ActionWithArguments
      38             : {
      39             : protected:
      40             :   bool isReady_; //true only after initECVs
      41             :   double kbt_;
      42             :   unsigned totNumECVs_;
      43             : 
      44             : //methods useful for linear expansions
      45             :   std::vector<double> getSteps(double,double,const unsigned,const std::string&,const bool,const double) const;
      46             :   unsigned estimateNumSteps(const double,const double,const std::vector<double>&,const std::string&) const;
      47             : 
      48             : public:
      49             :   explicit ExpansionCVs(const ActionOptions&);
      50          37 :   virtual ~ExpansionCVs() {};
      51             :   std::string getOutputComponentDescription( const std::string& cname, const Keywords& keys ) const override ;
      52             :   void apply() override;
      53             :   void calculate() override;
      54             :   static void registerKeywords(Keywords&);
      55         138 :   inline unsigned getNumberOfDerivatives() override {return 1;};
      56             : 
      57          67 :   inline double getKbT() const {return kbt_;};
      58          50 :   inline unsigned getTotNumECVs() const {plumed_massert(isReady_,"cannot ask for totNumECVs before ECV isReady"); return totNumECVs_;};
      59             :   virtual std::vector< std::vector<unsigned> > getIndex_k() const; //might need to override this
      60             : 
      61             :   virtual void calculateECVs(const double *) = 0;
      62             :   virtual const double * getPntrToECVs(unsigned) = 0;
      63             :   virtual const double * getPntrToDerECVs(unsigned) = 0;
      64             :   virtual std::vector<std::string> getLambdas() const = 0;
      65             :   virtual void initECVs_observ(const std::vector<double>&,const unsigned,const unsigned) = 0; //arg: all the observed CVs, the total numer of CVs, the first CV index referring to this ECV
      66             :   virtual void initECVs_restart(const std::vector<std::string>&) = 0; //arg: the lambdas read from DeltaF_name relative to this ECV
      67             : };
      68             : 
      69             : }
      70             : }
      71             : 
      72             : #endif
      73             :