Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2013-2018 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             : #ifndef __PLUMED_multicolvar_MultiColvarFunction_h
      23             : #define __PLUMED_multicolvar_MultiColvarFunction_h
      24             : 
      25             : #include "tools/Matrix.h"
      26             : #include "MultiColvarBase.h"
      27             : #include "AtomValuePack.h"
      28             : #include "CatomPack.h"
      29             : #include "vesselbase/StoreDataVessel.h"
      30             : 
      31             : namespace PLMD {
      32             : namespace multicolvar {
      33             : 
      34          35 : class MultiColvarFunction : public MultiColvarBase {
      35             : private:
      36             : /// A tempory vector that is used for retrieving vectors
      37             :   std::vector<double> tvals;
      38             : protected:
      39             : /// Get the derivatives for the central atom with index ind
      40             :   CatomPack getCentralAtomPackFromInput( const unsigned& ind ) const ;
      41             : /// Build sets by taking one multicolvar from each base
      42             :   void buildSets();
      43             : public:
      44             :   explicit MultiColvarFunction(const ActionOptions&);
      45             :   static void registerKeywords( Keywords& keys );
      46             : };
      47             : 
      48             : inline
      49        8501 : CatomPack MultiColvarFunction::getCentralAtomPackFromInput( const unsigned& ind ) const {
      50        8501 :   plumed_dbg_assert( atom_lab[ind].first>0 ); unsigned mmc=atom_lab[ind].first-1;
      51        8501 :   unsigned basen=0;
      52        8501 :   for(unsigned i=0; i<mmc; ++i) basen+=mybasemulticolvars[i]->getNumberOfAtoms();
      53        8501 :   return mybasemulticolvars[mmc]->getCentralAtomPack( basen, atom_lab[ind].second );
      54             : }
      55             : 
      56             : }
      57             : }
      58             : #endif