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_reference_Direction_h
      23             : #define __PLUMED_reference_Direction_h
      24             : 
      25             : #include "ReferenceAtoms.h"
      26             : #include "ReferenceArguments.h"
      27             : 
      28             : namespace PLMD {
      29             : 
      30        1159 : class Direction :
      31             :   public ReferenceAtoms,
      32             :   public ReferenceArguments
      33             : {
      34             : public:
      35             :   bool normalized;
      36             :   explicit Direction( const ReferenceConfigurationOptions& ro );
      37             :   void read( const PDB& );
      38             :   double calc( const std::vector<Vector>& pos, const Pbc& pbc, const std::vector<Value*>& vals, const std::vector<double>& args,
      39             :                ReferenceValuePack& myder, const bool& squared ) const ;
      40             :   void setDirection( const std::vector<Vector>& conf, const std::vector<double>& args );
      41             :   void addDirection( const double& weight, const Direction& dir );
      42           0 :   void setReferenceAtoms( const std::vector<Vector>& conf, const std::vector<double>& align_in, const std::vector<double>& displace_in ) { plumed_error(); }
      43             : /// This allows us to extract the reference positions, which are the direction in this case
      44             :   void extractArgumentDisplacement( const std::vector<Value*>& vals, const std::vector<double>& arg, std::vector<double>& dirout ) const ;
      45             :   void extractAtomicDisplacement( const std::vector<Vector>& pos, std::vector<Vector>& dirout ) const ;
      46             :   void zeroDirection();
      47             : };
      48             : 
      49             : }
      50             : 
      51             : #endif