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