Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             : Copyright (c) 2019 Jakub Rydzewski (jr@fizyka.umk.pl). All rights reserved.
       3             : 
       4             : See http://www.maze-code.github.io for more information.
       5             : 
       6             : This file is part of maze.
       7             : 
       8             : maze is free software: you can redistribute it and/or modify it under the
       9             : terms of the GNU Lesser General Public License as published by the Free
      10             : Software Foundation, either version 3 of the License, or (at your option)
      11             : any later version.
      12             : 
      13             : maze is distributed in the hope that it will be useful, but WITHOUT ANY
      14             : WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
      15             : FOR A PARTICULAR PURPOSE.
      16             : 
      17             : See the 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 maze. If not, see <https://www.gnu.org/licenses/>.
      21             : +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
      22             : #ifndef __PLUMED_maze_Loss_h
      23             : #define __PLUMED_maze_Loss_h
      24             : 
      25             : /**
      26             :  * @file Loss.h
      27             :  *
      28             :  * @author J. Rydzewski (jr@fizyka.umk.pl)
      29             :  */
      30             : 
      31             : #include "colvar/Colvar.h"
      32             : #include "core/ActionRegister.h"
      33             : #include "Core.h"
      34             : 
      35             : namespace PLMD {
      36             : namespace maze {
      37             : 
      38             : /**
      39             :  * @class Loss Loss.h "maze/Loss.h"
      40             :  *
      41             :  * @brief Loss function describes a score between a ligand-protein conformation.
      42             :  *
      43             :  * Loss function must be defined for an optimizer as it minimizes a loss
      44             :  * of a ligand-protein conformation in order to simulate the ligand-protein
      45             :  * dissociation process.
      46             :  */
      47             : class Loss: public colvar::Colvar {
      48             : public:
      49             :   /**
      50             :    * PLMD constructor.
      51             :    *
      52             :    * @param[in] ao PLMD::ActionOptions&.
      53             :    */
      54             :   explicit Loss(const ActionOptions& ao);
      55             : 
      56             :   /**
      57             :    * Destructor.
      58             :    */
      59          16 :   ~Loss() { /* Nothing to do. */ }
      60             : 
      61             :   /**
      62             :    * Register PLMD keywords.
      63             :    *
      64             :    * @param[in] keys Keywords.
      65             :    */
      66             :   static void registerKeywords(Keywords& keys);
      67             : 
      68             :   /**
      69             :    * Calculate a loss of a single pair of ligand-protein atoms.
      70             :    *
      71             :    * @param[in] distance Distance between atoms in the pair.
      72             :    */
      73             :   double pairing(double distance);
      74             : 
      75             :   // Required by the Colvar class.
      76           0 :   void calculate() override { /* Nothing to do. */ }
      77             : 
      78             : protected:
      79             :   //! Parameters of the loss function.
      80             :   std::vector<double> params_;
      81             : };
      82             : 
      83             : } // namespace maze
      84             : } // namespace PLMD
      85             : 
      86             : #endif // __PLUMED_maze_Loss_h