Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2016-2019 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_mapping_PathReparameterization_h
      23             : #define __PLUMED_mapping_PathReparameterization_h
      24             : 
      25             : #include "reference/ReferenceConfiguration.h"
      26             : #include "reference/Direction.h"
      27             : #include "tools/PDB.h"
      28             : #include <memory>
      29             : 
      30             : 
      31             : namespace PLMD {
      32             : namespace mapping {
      33             : 
      34             : /// \ingroup TOOLBOX
      35             : /// This class can be used to make a set of reference configurations equidistant
      36             : 
      37           8 : class PathReparameterization {
      38             : private:
      39             : /// This is used when setting up frames
      40             :   PDB mypdb;
      41             : /// Packs that we use to store the vectors connecting frames
      42             :   MultiValue mydpack;
      43             :   ReferenceValuePack mypack;
      44             : /// Direction that is used to reparameterize configurations
      45             :   Direction mydir;
      46             : /// The PBC object that you would like to use to calculate distances
      47             :   const Pbc& pbc;
      48             : /// The underlying value object for the arguments
      49             :   const std::vector<Value*>& args;
      50             : /// Reference to path that we are reparameterizing
      51             :   const std::vector<std::unique_ptr<ReferenceConfiguration>>& mypath;
      52             : /// These are the current separations and the total length of the path
      53             :   std::vector<double> len, sumlen, sfrac;
      54             : /// Maximum number of cycles in path reparameterization
      55             :   unsigned MAXCYCLES;
      56             : /// This function is used to work out when we are at loop ends as we go through them in positive and negative order
      57             :   bool loopEnd( const int& index, const int& end, const int& inc ) const ;
      58             : /// Calculate the current spacings for the frames between istart and iend and return the average spacing
      59             :   void calcCurrentPathSpacings( const int& istart, const int& iend );
      60             : /// Reparameterize the frames of the path between istart and iend and make the spacing equal to target
      61             :   void reparameterizePart( const int& istart, const int& iend, const double& target, const double& TOL );
      62             : public:
      63             :   PathReparameterization( const Pbc& ipbc, const std::vector<Value*>& iargs, std::vector<std::unique_ptr<ReferenceConfiguration>>& pp );
      64             : /// Reparameterize the frames of the path between istart and iend so as to make the spacing constant
      65             :   void reparameterize( const int& istart, const int& iend, const double& TOL );
      66             : };
      67             : 
      68             : }
      69             : }
      70             : #endif