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_DataPassingTools_h
      23             : #define __PLUMED_core_DataPassingTools_h
      24             : 
      25             : #include <string>
      26             : #include <memory>
      27             : #include <map>
      28             : #include "tools/TypesafePtr.h"
      29             : #include "tools/Units.h"
      30             : 
      31             : namespace PLMD {
      32             : 
      33             : class PlumedMain;
      34             : 
      35             : class DataPassingTools {
      36             :   friend class PlumedMain;
      37             : private:
      38             : /// The units used in the MD code and PLUMED
      39             :   Units units;
      40             :   Units MDUnits;
      41             : /// Is the code using natural units
      42             :   bool usingNaturalUnits;
      43             : public:
      44             : /// Virtual destructor, just to allow inheritance.
      45      807884 :   virtual ~DataPassingTools() {}
      46             :   static std::unique_ptr<DataPassingTools> create(unsigned n);
      47             :   virtual int getRealPrecision() const = 0;
      48             :   double getUnitConversion( const std::string& unit ) const ;
      49             :   virtual double MD2double(const TypesafePtr & m) const=0;
      50             :   virtual void double2MD(const double&,const TypesafePtr & m) const=0;
      51             : };
      52             : 
      53             : }
      54             : #endif