Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2012-2020 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_tools_BiasRepresentation_h
      23             : #define __PLUMED_tools_BiasRepresentation_h
      24             : 
      25             : #include "Exception.h"
      26             : #include <memory>
      27             : #include <vector>
      28             : 
      29             : namespace PLMD {
      30             : 
      31             : class Value;
      32             : class Grid;
      33             : class IFile;
      34             : class KernelFunctions;
      35             : class Communicator;
      36             : 
      37             : //+PLUMEDOC INTERNAL biasrepresentation
      38             : /*
      39             : 
      40             : */
      41             : //+ENDPLUMEDOC
      42             : 
      43             : /// this class implements a general purpose class that aims to
      44             : /// provide a Grid/list
      45             : /// transparently add gaussians to a bias
      46             : 
      47          33 : class BiasRepresentation {
      48             : public:
      49             :   /// create a bias representation from a list of pointer to values
      50             :   BiasRepresentation(const std::vector<Value*> & tmpvalues, Communicator &cc  );
      51             :   /// create a bias using explicit sigma in input (needed for histogram building)
      52             :   BiasRepresentation(const std::vector<Value*> & tmpvalues, Communicator &cc,  const std::vector<double> & sigma);
      53             :   /// create a bias containing a grid representation
      54             :   BiasRepresentation(const std::vector<Value*> & tmpvalues, Communicator &cc, const std::vector<std::string> &  gmin, const std::vector<std::string> & gmax,
      55             :                      const std::vector<unsigned> & nbin, bool doInt, double lowI_, double uppI_);
      56             :   /// create a histogram with grid representation and sigmas in input
      57             :   BiasRepresentation(const std::vector<Value*> & tmpvalues, Communicator &cc, const std::vector<std::string> & gmin, const std::vector<std::string> & gmax, const std::vector<unsigned> & nbin, const std::vector<double> & sigma);
      58             :   /// retrieve the number of dimension of the representation
      59             :   unsigned      getNumberOfDimensions();
      60             :   /// add the grid to the representation
      61             :   void          addGrid(const std::vector<std::string> & gmin, const std::vector<std::string> & gmax, const std::vector<unsigned> & nbin );
      62             :   /// push a kernel on the representation (includes widths and height)
      63             :   void          pushKernel( IFile * ff);
      64             :   /// set the flag that rescales the free energy to the bias
      65             :   void          setRescaledToBias(bool rescaled);
      66             :   /// check if the representation is rescaled to the bias
      67             :   const bool &      isRescaledToBias();
      68             :   /// check if the sigma values are already provided (in case of a histogram representation with input sigmas)
      69             :   bool          hasSigmaInInput();
      70             :   /// get the names of the variables
      71             :   std::vector<std::string> getNames();
      72             :   /// get the pointer to the values
      73             :   const std::vector<Value*> & getPtrToValues();
      74             :   /// get the number of kernels contained in the representation
      75             :   int           getNumberOfKernels();
      76             :   /// get the name of the i-th value
      77             :   const std::string & getName(unsigned i);
      78             :   /// get a pointer to a specific value
      79             :   Value*        getPtrToValue(unsigned i);
      80             :   /// get the pointer to the grid
      81             :   Grid*         getGridPtr();
      82             :   /// get a new histogram point from a file
      83             :   std::unique_ptr<KernelFunctions> readFromPoint(IFile *ifile);
      84             :   /// get an automatic min/max from the set so to know how to configure the grid
      85             :   void getMinMaxBin(std::vector<double> &vmin, std::vector<double> &vmax, std::vector<unsigned> &vbin);
      86             :   /// clear the representation (grid included)
      87             :   void clear();
      88             : private:
      89             :   int ndim;
      90             :   bool hasgrid;
      91             :   bool rescaledToBias;
      92             :   bool doInt_;
      93             :   double lowI_;
      94             :   double uppI_;
      95             :   std::vector<Value*> values;
      96             :   std::vector<std::string> names;
      97             :   std::vector<std::unique_ptr<KernelFunctions>> hills;
      98             :   std::vector<double> biasf;
      99             :   std::vector<double> histosigma;
     100             :   Communicator& mycomm;
     101             :   std::unique_ptr<Grid> BiasGrid_;
     102             : };
     103             : 
     104             : }
     105             : 
     106             : #endif