Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2013-2023 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 "ArgumentOnlyDistance.h"
      23             : #include "core/Value.h"
      24             : 
      25             : namespace PLMD {
      26             : 
      27      518364 : ArgumentOnlyDistance::ArgumentOnlyDistance( const ReferenceConfigurationOptions& ro ):
      28             :   ReferenceConfiguration(ro),
      29      518364 :   ReferenceArguments(ro)
      30             : {
      31      518364 : }
      32             : 
      33      518831 : void ArgumentOnlyDistance::read( const PDB& pdb ) {
      34      518831 :   readArgumentsFromPDB( pdb );
      35      518831 : }
      36             : 
      37           0 : double ArgumentOnlyDistance::calculate( const std::vector<Value*>& vals, ReferenceValuePack& myder, const bool& squared ) const {
      38           0 :   std::vector<double> tmparg( vals.size() );
      39           0 :   for(unsigned i=0; i<vals.size(); ++i) tmparg[i]=vals[i]->get();
      40           0 :   double d=calculateArgumentDistance( vals, tmparg, myder, squared );
      41           0 :   if( !myder.updateComplete() ) myder.updateDynamicLists();
      42           0 :   return d;
      43             : }
      44             : 
      45      299760 : double ArgumentOnlyDistance::calc( const std::vector<Vector>& pos, const Pbc& pbc, const std::vector<Value*>& vals, const std::vector<double>& arg,
      46             :                                    ReferenceValuePack& myder, const bool& squared ) const {
      47             :   plumed_dbg_assert( pos.size()==0 );
      48      299760 :   double d=calculateArgumentDistance( vals, arg, myder, squared );
      49      299760 :   if( !myder.updateComplete() ) myder.updateDynamicLists();
      50      299760 :   return d;
      51             : }
      52             : 
      53             : }