Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2014-2023 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             : #ifndef __PLUMED_multicolvar_CatomPack_h
      23             : #define __PLUMED_multicolvar_CatomPack_h
      24             : 
      25             : #include <vector>
      26             : #include "tools/Exception.h"
      27             : #include "tools/Tensor.h"
      28             : #include "tools/Vector.h"
      29             : 
      30             : namespace PLMD {
      31             : namespace multicolvar {
      32             : 
      33           0 : class CatomPack {
      34             : private:
      35             :   std::vector<unsigned> indices;
      36             :   std::vector<Tensor> derivs;
      37             : public:
      38             :   void resize( const unsigned& );
      39             :   void setIndex( const unsigned&, const unsigned& );
      40             :   void setDerivative( const unsigned&, const Tensor& );
      41             :   unsigned getNumberOfAtomsWithDerivatives() const ;
      42             :   unsigned getIndex( const unsigned& ) const ;
      43             :   double getDerivative( const unsigned&, const unsigned&, const Vector& ) const ;
      44             : };
      45             : 
      46             : inline
      47             : void CatomPack::setIndex( const unsigned& jind, const unsigned& ind ) {
      48             :   plumed_dbg_assert( jind<indices.size() );
      49      638690 :   indices[jind]=ind;
      50             : }
      51             : 
      52             : inline
      53      638690 : void CatomPack::setDerivative( const unsigned& jind, const Tensor& der ) {
      54             :   plumed_dbg_assert( jind<indices.size() );
      55      638690 :   derivs[jind]=der;
      56      638690 : }
      57             : 
      58             : inline
      59             : unsigned CatomPack::getNumberOfAtomsWithDerivatives() const {
      60     2683868 :   return indices.size();
      61             : }
      62             : 
      63             : inline
      64             : unsigned CatomPack::getIndex( const unsigned& jind ) const {
      65             :   plumed_dbg_assert( jind<indices.size() );
      66     1058157 :   return indices[jind];
      67             : }
      68             : 
      69             : inline
      70     3179913 : double CatomPack::getDerivative( const unsigned& iatom, const unsigned& jcomp, const Vector& df ) const {
      71             :   plumed_dbg_assert( iatom<indices.size() );
      72     3179913 :   return df[jcomp]*derivs[iatom](jcomp,0) + df[jcomp]*derivs[iatom](jcomp,1) + df[jcomp]*derivs[iatom](jcomp,2);
      73             : }
      74             : 
      75             : }
      76             : }
      77             : 
      78             : #endif