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             : #include "DataPassingTools.h"
      23             : #include "PlumedMain.h"
      24             : #include "tools/Tools.h"
      25             : 
      26             : namespace PLMD {
      27             : 
      28       26782 : double DataPassingTools::getUnitConversion( const std::string& unit ) const {
      29       26782 :   if( unit=="energy" ) {
      30       17167 :     return MDUnits.getEnergy()/units.getEnergy();
      31             :   }
      32        9615 :   if( unit=="length" ) {
      33        4996 :     return MDUnits.getLength()/units.getLength();
      34             :   }
      35        4619 :   if( unit=="mass" ) {
      36        1249 :     return  MDUnits.getMass()/units.getMass();
      37             :   }
      38        3370 :   if( unit=="charge" ) {
      39        1249 :     return MDUnits.getCharge()/units.getCharge();
      40             :   }
      41        2121 :   if( unit=="time" ) {
      42        2121 :     return MDUnits.getTime()/units.getTime();
      43             :   }
      44           0 :   if( unit=="number" ) {
      45             :     return 1;
      46             :   }
      47           0 :   plumed_error();
      48             : }
      49             : 
      50             : template <class T>
      51      807884 : class DataPassingToolsTyped : public DataPassingTools {
      52             : public:
      53             :   int getRealPrecision() const override;
      54             :   double MD2double(const TypesafePtr & m)const override;
      55             :   void double2MD(const double&d,const TypesafePtr & m) const override;
      56             : };
      57             : 
      58      807884 : std::unique_ptr<DataPassingTools> DataPassingTools::create(unsigned n) {
      59      807884 :   if(n==sizeof(double)) {
      60      807883 :     return std::make_unique<DataPassingToolsTyped<double>>();
      61           1 :   } else  if(n==sizeof(float)) {
      62           1 :     return std::make_unique<DataPassingToolsTyped<float>>();
      63             :   }
      64             :   std::string pp;
      65           0 :   Tools::convert(n,pp);
      66           0 :   plumed_merror("cannot create an MD interface with sizeof(real)=="+ pp);
      67             :   return NULL;
      68             : }
      69             : 
      70             : template <class T>
      71       10935 : int DataPassingToolsTyped<T>::getRealPrecision() const {
      72       10935 :   return sizeof(T);
      73             : }
      74             : 
      75             : template <class T>
      76        2982 : double DataPassingToolsTyped<T>::MD2double(const TypesafePtr & m) const {
      77        2982 :   return double(m.template get<T>());
      78             : }
      79             : 
      80             : template <class T>
      81        7269 : void DataPassingToolsTyped<T>::double2MD(const double&d,const TypesafePtr & m) const {
      82        7269 :   m.set(T(d));
      83        7269 : }
      84             : 
      85             : }