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_vesselbase_BridgeVessel_h
      23             : #define __PLUMED_vesselbase_BridgeVessel_h
      24             : 
      25             : #include <string>
      26             : #include <cstring>
      27             : #include <vector>
      28             : #include "Vessel.h"
      29             : #include "core/Value.h"
      30             : 
      31             : namespace PLMD {
      32             : namespace vesselbase {
      33             : 
      34             : /**
      35             : \ingroup TOOLBOX
      36             : This class allows you to calculate the vessel in one ActionWithVessel.  The user thinks
      37             : it is created in a different Action however.  At the moment this is used for region
      38             : */
      39             : 
      40          90 : class BridgeVessel : public Vessel {
      41             : private:
      42             :   unsigned inum;
      43             :   // bool in_normal_calculate;
      44             :   std::vector<double> mynumerical_values;
      45             :   ActionWithVessel* myOutputAction;
      46             :   ActionWithValue* myOutputValues;
      47             : public:
      48             :   explicit BridgeVessel( const VesselOptions& );
      49             : /// Does this have derivatives
      50             :   bool hasDerivatives();
      51             : /// Resize the quantities in the vessel
      52             :   void resize();
      53             : /// Get the action that reads the command in
      54             :   ActionWithVessel* getOutputAction();
      55             : /// Setup the action we are outputting to
      56             :   void setOutputAction( ActionWithVessel* myOutputAction );
      57             : /// Apply some force
      58             :   bool applyForce( std::vector<double>& forces );
      59             : /// Should not be called
      60             :   std::string description();
      61             : /// Jobs to do before the task list starts
      62             :   void prepare();
      63             : /// Set the start of the buffer
      64             :   void setBufferStart( unsigned& start );
      65             : /// This transforms the derivatives using the output value
      66             :   MultiValue& transformDerivatives( const unsigned& current, MultiValue& invals, MultiValue& outvals );
      67             : /// Actually do the calculation
      68             :   void calculate( const unsigned& current, MultiValue& myvals, std::vector<double>& buffer, std::vector<unsigned>& der_index ) const ;
      69             : /// Finish the calculation
      70             :   void finish( const std::vector<double>& buffer );
      71             : /// Calculate numerical derivatives
      72             :   void completeNumericalDerivatives();
      73             : /// Set the task flags in the bridged class the same as in the original class
      74             :   void copyTaskFlags();
      75             : };
      76             : 
      77             : inline
      78          28 : ActionWithVessel* BridgeVessel::getOutputAction() {
      79          28 :   return myOutputAction;
      80             : }
      81             : 
      82             : }
      83             : }
      84             : #endif
      85             : 
      86             :