Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2017-2023 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_core_DataPassingObject_h
      23             : #define __PLUMED_core_DataPassingObject_h
      24             : 
      25             : #include <vector>
      26             : #include <memory>
      27             : #include <set>
      28             : #include "tools/AtomNumber.h"
      29             : #include "tools/TypesafePtr.h"
      30             : #include "Value.h"
      31             : 
      32             : namespace PLMD {
      33             : 
      34             : class DataPassingObject {
      35             : protected:
      36             : /// The start of the data in the input pointer
      37             :   unsigned start;
      38             : /// The spacing between values in the input arrays
      39             :   unsigned stride;
      40             : /// The units of the quantity
      41             :   double unit;
      42             : /// The units of the force on this quantity
      43             :   double funit;
      44             : /// The backup value of the quantity (used if the value is passed directly)
      45             :   bool hasbackup;
      46             :   double bvalue;
      47             : public:
      48             :   static std::unique_ptr<DataPassingObject> create(unsigned n);
      49             :   explicit DataPassingObject() : start(0), stride(1), unit(1), funit(1), hasbackup(false), bvalue(0) {}
      50             :   /// Virtual destructor, just to allow inheritance.
      51             :   virtual ~DataPassingObject() {}
      52             : /// Convert what comes from the MD code to a double
      53             :   virtual double MD2double(const TypesafePtr & m) const=0;
      54             : ///
      55      451096 :   void setStart( const unsigned& s ) { start=s; }
      56             : /// Set the stride to use when getting data from the input array
      57      451096 :   void setStride( const unsigned& s ) { stride=s; }
      58             : /// Set the unit for the value
      59        9612 :   void setUnit( const double& u ) { unit=u; }
      60             : /// Set the unit for the force
      61        9612 :   void setForceUnit( const double& u ) { funit=u; }
      62             : /// This is used when you want to save the passed object to a double variable in PLUMED rather than the pointer
      63             : /// this can be used even when you don't pass a pointer from the MD code
      64             :   virtual void saveValueAsDouble( const TypesafePtr & val )=0;
      65             : /// Set the pointer to the value
      66             :   virtual void setValuePointer( const TypesafePtr & val, const std::vector<unsigned>& shape, const bool& isconst )=0;
      67             : /// Set the pointer to the force
      68             :   virtual void setForcePointer( const TypesafePtr & val, const std::vector<unsigned>& shape )=0;
      69             : /// This gets the data in the pointer and passes it to the output value
      70             :   virtual void share_data( std::vector<double>& values ) const = 0;
      71             : /// Share the data and put it in the value from sequential data
      72             :   virtual void share_data( const unsigned& j, const unsigned& k, Value* value )=0;
      73             : /// Share the data and put it in the value from a scattered data
      74             :   virtual void share_data( const std::vector<AtomNumber>&index, const std::vector<unsigned>& i, Value* value )=0;
      75             : /// Pass the force from the value to the output value
      76             :   virtual void add_force( Value* vv )=0;
      77             :   virtual void add_force( const std::vector<int>& index, Value* value )=0;
      78             :   virtual void add_force( const std::vector<AtomNumber>& index, const std::vector<unsigned>& i, Value* value )=0;
      79             : /// Rescale the forces that were passed
      80             :   virtual void rescale_force( const unsigned& n, const double& factor, Value* value )=0;
      81             : /// This transfers everything to the output
      82             :   virtual void setData( Value* value )=0;
      83             : };
      84             : 
      85             : }
      86             : #endif