Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2013-2019 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_manyrestraints_ManyRestraintsBase_h
      23             : #define __PLUMED_manyrestraints_ManyRestraintsBase_h
      24             : 
      25             : #include "core/ActionAtomistic.h"
      26             : #include "core/ActionWithValue.h"
      27             : #include "core/ActionPilot.h"
      28             : #include "vesselbase/ActionWithVessel.h"
      29             : #include "vesselbase/ActionWithInputVessel.h"
      30             : 
      31             : namespace PLMD {
      32             : namespace manyrestraints {
      33             : 
      34           6 : class ManyRestraintsBase :
      35             :   public ActionWithValue,
      36             :   public ActionPilot,
      37             :   public vesselbase::ActionWithVessel,
      38             :   public vesselbase::ActionWithInputVessel
      39             : {
      40             : private:
      41             : /// Pointer to underlying action with vessel
      42             :   vesselbase::ActionWithVessel* aves;
      43             : public:
      44             :   static void registerKeywords( Keywords& keys );
      45             :   explicit ManyRestraintsBase(const ActionOptions&);
      46           0 :   bool isPeriodic() { return false; }
      47             :   unsigned getNumberOfDerivatives();
      48             : /// Routines that have to be defined so as not to have problems with virtual methods
      49             :   void deactivate_task( const unsigned & task_index ) {};
      50             : /// Don't actually clear the derivatives when this is called from plumed main.
      51             : /// They are calculated inside another action and clearing them would be bad
      52          10 :   void clearDerivatives() {}
      53             : /// Do jobs required before tasks are undertaken
      54             :   void doJobsRequiredBeforeTaskList();
      55             : /// This actually does the calculation
      56             :   void transformBridgedDerivatives( const unsigned& current, MultiValue& invals, MultiValue& outvals ) const ;
      57             : /// Calculate the potential
      58             :   virtual double calcPotential( const double& val, double& df ) const=0;
      59             : // Calculate does nothing
      60           5 :   void calculate() {};
      61             : /// This should never be called
      62           0 :   void performTask( const unsigned&, const unsigned&, MultiValue& ) const { plumed_error(); }
      63             : /// Deactivate task now does nothing
      64             :   void apply();
      65          20 :   void applyBridgeForces( const std::vector<double>& bb ) { plumed_assert( bb.size()==0 ); }
      66             : };
      67             : 
      68             : inline
      69       14828 : unsigned ManyRestraintsBase::getNumberOfDerivatives() {
      70       14828 :   return aves->getNumberOfDerivatives();
      71             : }
      72             : 
      73             : }
      74             : }
      75             : 
      76             : #endif