Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2015-2018 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             : #include "MetricRegister.h"
      23             : #include "ArgumentOnlyDistance.h"
      24             : #include "core/Value.h"
      25             : 
      26             : namespace PLMD {
      27             : 
      28           0 : class DotProductDistance : public ArgumentOnlyDistance {
      29             : public:
      30             :   explicit DotProductDistance( const ReferenceConfigurationOptions& ro );
      31             :   void read( const PDB& );
      32             :   double calculateArgumentDistance( const std::vector<Value*> & vals, const std::vector<double>& arg, ReferenceValuePack& myder, const bool& squared ) const ;
      33             : };
      34             : 
      35        2523 : PLUMED_REGISTER_METRIC(DotProductDistance,"DOTPRODUCT")
      36             : 
      37           0 : DotProductDistance::DotProductDistance( const ReferenceConfigurationOptions& ro ):
      38             :   ReferenceConfiguration(ro),
      39           0 :   ArgumentOnlyDistance(ro)
      40             : {
      41           0 : }
      42             : 
      43           0 : void DotProductDistance::read( const PDB& pdb ) {
      44           0 :   readArgumentsFromPDB( pdb );
      45           0 : }
      46             : 
      47           0 : double DotProductDistance::calculateArgumentDistance( const std::vector<Value*> & vals, const std::vector<double>& arg,
      48             :     ReferenceValuePack& myder, const bool& squared ) const {
      49           0 :   double dot=0.0;
      50           0 :   for (unsigned long i=0; i<vals.size(); ++i) dot+=getReferenceArgument(i)*arg[i];
      51           0 :   for (unsigned long i=0; i<vals.size(); ++i) myder.setArgumentDerivatives( i, -getReferenceArgument(i)/dot );
      52           0 :   return -log(dot);
      53             : }
      54             : 
      55             : 
      56        2523 : }