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_pamm_PammObject_h
      23             : #define __PLUMED_pamm_PammObject_h
      24             : 
      25             : #include <vector>
      26             : #include "core/Value.h"
      27             : #include "tools/KernelFunctions.h"
      28             : 
      29             : namespace PLMD {
      30             : namespace pamm {
      31             : 
      32             : class PammObject {
      33             : private:
      34             : /// Regularisation parameter to use
      35             :   double regulariser;
      36             : /// Is the domain periodic
      37             :   std::vector<bool> pbc;
      38             : /// The domain of the function
      39             :   std::vector<std::string> min, max;
      40             : /// List of kernel functions involved
      41             :   std::vector<std::unique_ptr<KernelFunctions>> kernels;
      42             : public:
      43             : // Explicit definitions for constructor, copy constructor and destructor
      44             :   PammObject();
      45             :   PammObject( const PammObject& );
      46             : /// GB: I fixed this (should return PammObject&, it was returning PammObject
      47             : // However I am not sure the implementation makes sense.
      48             :   PammObject& operator=(const PammObject& po) { plumed_error(); regulariser=po.regulariser; return *this; }
      49             : /// Setup the Pamm object
      50             :   void setup( const std::string& filename, const double& reg, const std::vector<std::string>& valnames,
      51             :               const std::vector<bool>& pbcin, const std::vector<std::string>& imin, const std::vector<std::string>& imax,
      52             :               std::string& errorstr );
      53             : ///
      54             :   void evaluate( const std::vector<double>& invar, std::vector<double>& outvals, std::vector<std::vector<double> >& der ) const ;
      55             : ///
      56             :   unsigned getNumberOfKernels() const ;
      57             : ///
      58             :   std::vector<double> getKernelCenter( const unsigned& kno ) const ;
      59             : ///
      60             :   std::vector<double> getKernelSupport( const unsigned& kno ) const ;
      61             : };
      62             : 
      63             : inline
      64             : unsigned PammObject::getNumberOfKernels() const {
      65         134 :   return kernels.size();
      66             : }
      67             : 
      68             : inline
      69             : std::vector<double> PammObject::getKernelCenter( const unsigned& kno ) const {
      70          44 :   return kernels[kno]->getCenter();
      71             : }
      72             : 
      73             : inline
      74             : std::vector<double> PammObject::getKernelSupport( const unsigned& kno ) const {
      75          44 :   return kernels[kno]->getContinuousSupport();
      76             : }
      77             : 
      78             : }
      79             : }
      80             : 
      81             : #endif
      82             :