Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2015-2023 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             : #include <limits>
      26             : 
      27             : namespace PLMD {
      28             : 
      29             : class DotProductDistance : public ArgumentOnlyDistance {
      30             : public:
      31             :   explicit DotProductDistance( const ReferenceConfigurationOptions& ro );
      32             :   void read( const PDB& ) override;
      33             :   double calculateArgumentDistance( const std::vector<Value*> & vals, const std::vector<double>& arg, ReferenceValuePack& myder, const bool& squared ) const override;
      34             : };
      35             : 
      36       10419 : PLUMED_REGISTER_METRIC(DotProductDistance,"DOTPRODUCT")
      37             : 
      38           0 : DotProductDistance::DotProductDistance( const ReferenceConfigurationOptions& ro ):
      39             :   ReferenceConfiguration(ro),
      40           0 :   ArgumentOnlyDistance(ro)
      41             : {
      42           0 : }
      43             : 
      44           0 : void DotProductDistance::read( const PDB& pdb ) {
      45           0 :   readArgumentsFromPDB( pdb );
      46           0 : }
      47             : 
      48           0 : double DotProductDistance::calculateArgumentDistance( const std::vector<Value*> & vals, const std::vector<double>& arg,
      49             :     ReferenceValuePack& myder, const bool& squared ) const {
      50             :   double dot=0.0;
      51           0 :   for (unsigned long i=0; i<vals.size(); ++i) dot+=getReferenceArgument(i)*arg[i];
      52           0 :   for (unsigned long i=0; i<vals.size(); ++i) myder.setArgumentDerivatives( i, -getReferenceArgument(i)/dot );
      53           0 :   if(dot==0.0) dot=std::numeric_limits<double>::min();
      54           0 :   return -log(dot);
      55             : }
      56             : 
      57             : 
      58             : }