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             : #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             : #include "tools/MultiValue.h"
      31             : 
      32             : namespace PLMD {
      33             : namespace vesselbase {
      34             : 
      35             : /**
      36             : \ingroup TOOLBOX
      37             : This class allows you to calculate the vessel in one ActionWithVessel.  The user thinks
      38             : it is created in a different Action however.  At the moment this is used for region
      39             : */
      40             : 
      41             : class BridgeVessel : public Vessel {
      42             : private:
      43             :   unsigned inum;
      44             :   // bool in_normal_calculate;
      45             :   std::vector<double> mynumerical_values;
      46             :   ActionWithVessel* myOutputAction;
      47             :   ActionWithValue* myOutputValues;
      48             :   // We create a tempory multivalue here so as to avoid vector resizing
      49             :   MultiValue my_tmp_val;
      50             : public:
      51             :   explicit BridgeVessel( const VesselOptions& );
      52             : /// Does this have derivatives
      53             :   bool hasDerivatives();
      54             : /// Resize the quantities in the vessel
      55             :   void resize() override;
      56             : /// Get the action that reads the command in
      57             :   ActionWithVessel* getOutputAction();
      58             : /// Setup the action we are outputting to
      59             :   void setOutputAction( ActionWithVessel* myOutputAction );
      60             : /// Apply some force
      61             :   bool applyForce( std::vector<double>& forces ) override;
      62             : /// Should not be called
      63             :   std::string description() override;
      64             : /// Jobs to do before the task list starts
      65             :   void prepare() override;
      66             : /// Set the start of the buffer
      67             :   void setBufferStart( unsigned& start ) override;
      68             : /// This transforms the derivatives using the output value
      69             :   MultiValue& transformDerivatives( const unsigned& current, MultiValue& invals, MultiValue& outvals ) override;
      70             : /// Actually do the calculation
      71             :   void calculate( const unsigned& current, MultiValue& myvals, std::vector<double>& buffer, std::vector<unsigned>& der_index ) const override;
      72             : /// Finish the calculation
      73             :   void finish( const std::vector<double>& buffer ) override;
      74             : /// Calculate numerical derivatives
      75             :   void completeNumericalDerivatives();
      76             : /// Set the task flags in the bridged class the same as in the original class
      77             :   void copyTaskFlags();
      78             : /// Return a tempory multi value - we do this so as to avoid vector resizing
      79             :   MultiValue& getTemporyMultiValue();
      80             : };
      81             : 
      82             : inline
      83             : ActionWithVessel* BridgeVessel::getOutputAction() {
      84          70 :   return myOutputAction;
      85             : }
      86             : 
      87             : }
      88             : }
      89             : #endif
      90             : 
      91             :