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 "RMSDBase.h"
      23             : 
      24             : namespace PLMD {
      25             : 
      26         466 : RMSDBase::RMSDBase( const ReferenceConfigurationOptions& ro ):
      27             :   ReferenceConfiguration(ro),
      28         466 :   SingleDomainRMSD(ro)
      29             : {
      30         466 : }
      31             : 
      32       40484 : double RMSDBase::calculate( const std::vector<Vector>& pos, ReferenceValuePack& myder, const bool& squared ) const {
      33             : //  clearDerivatives();
      34       40484 :   return calc( pos, myder, squared );
      35             : }
      36             : 
      37      178609 : double RMSDBase::calc( const std::vector<Vector>& pos, const Pbc& pbc, ReferenceValuePack& myder, const bool& squared ) const {
      38             :   plumed_dbg_assert( pos.size()==getNumberOfAtoms() );
      39      178609 :   return calc( pos, myder, squared );
      40             : }
      41             : 
      42             : }