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_DomainDecomposition_h
      23             : #define __PLUMED_core_DomainDecomposition_h
      24             : 
      25             : #include "ActionForInterface.h"
      26             : #include "tools/Communicator.h"
      27             : 
      28             : namespace PLMD {
      29             : 
      30             : class ActionToPutData;
      31             : class ActionAtomistic;
      32             : 
      33             : class DomainDecomposition : public ActionForInterface {
      34             : private:
      35             :   class DomainComms : public Communicator {
      36             :   public:
      37             :     bool on;
      38             :     bool async;
      39             : 
      40             :     std::vector<Communicator::Request> mpi_request_positions;
      41             :     std::vector<Communicator::Request> mpi_request_index;
      42             : 
      43             :     std::vector<double> positionsToBeSent;
      44             :     std::vector<double> positionsToBeReceived;
      45             :     std::vector<int>    indexToBeSent;
      46             :     std::vector<int>    indexToBeReceived;
      47             :     operator bool() const {
      48      501527 :       return on;
      49             :     }
      50        1216 :     DomainComms(): on(false), async(false) {}
      51             :     void enable(Communicator& c);
      52             :   };
      53             :   DomainComms dd;
      54             :   long int ddStep;
      55             : 
      56             :   std::vector<int>    gatindex;
      57             : /// Map global indexes to local indexes
      58             : /// E.g. g2l[i] is the position of atom i in the array passed from the MD engine.
      59             : /// Called "global to local" since originally it was used to map global indexes to local
      60             : /// ones used in domain decomposition. However, it is now also used for the NAMD-like
      61             : /// interface, where only a small number of atoms is passed to plumed.
      62             :   std::vector<int> g2l;
      63             : 
      64             :   unsigned shuffledAtoms;
      65             : 
      66             :   bool asyncSent;
      67             :   bool unique_serial; // use unique in serial mode
      68             : /// This holds the list of unique atoms
      69             :   std::vector<AtomNumber> unique;
      70             :   std::vector<unsigned> uniq_index;
      71             : /// This holds the list of atoms that have a force on
      72             :   std::vector<AtomNumber> forced_unique;
      73             : /// This holds the list of actions that are set from this action
      74             :   std::vector<ActionToPutData*> inputs;
      75             : /// This holds all the actions that read atoms
      76             :   std::vector<ActionAtomistic*> actions;
      77             : /// The list that holds all the atom indexes we need
      78             :   std::vector<int> fullList;
      79             : /// This actually does the sharing of the data across the domains
      80             :   void share(const std::vector<AtomNumber>& unique);
      81             : /// Get all the atoms in the input that are active at this time
      82             :   void getAllActiveAtoms( std::vector<AtomNumber>& u );
      83             : public:
      84             :   static void registerKeywords(Keywords& keys);
      85             :   explicit DomainDecomposition(const ActionOptions&ao);
      86             :   void setStart( const std::string& name, const unsigned& sss) override ;
      87             :   void setStride( const std::string& name, const unsigned& sss) override ;
      88             :   void resetForStepStart() override ;
      89             :   bool setValuePointer( const std::string& name, const TypesafePtr & ) override ;
      90             :   bool setForcePointer( const std::string& name, const TypesafePtr & ) override ;
      91             :   unsigned getNumberOfForcesToRescale() const override ;
      92             :   void share() override ;
      93             :   void shareAll() override ;
      94             :   void wait() override ;
      95             :   void reset() override ;
      96             :   void writeBinary(std::ostream&o) override ;
      97             :   void readBinary(std::istream&i) override ;
      98             :   void apply() override ;
      99             :   void setAtomsNlocal(int n);
     100             :   void setAtomsGatindex(const TypesafePtr & g,bool fortran);
     101             :   void setAtomsContiguous(int start);
     102             :   void Set_comm(Communicator& comm) override ;
     103             :   void broadcastToDomains( Value* val );
     104             :   void sumOverDomains( Value* val );
     105             :   const long int& getDdStep() const ;
     106             :   const std::vector<int>& getGatindex() const ;
     107             :   void createFullList(const TypesafePtr & x);
     108             :   void getFullList(const TypesafePtr & x);
     109             :   void clearFullList();
     110        1707 :   bool onStep() const override {
     111        1707 :     return getNumberOfAtoms()>0;
     112             :   }
     113             :   unsigned getNumberOfAtoms() const;
     114        3843 :   DomainDecomposition* castToDomainDecomposition() noexcept final {
     115        3843 :     return this;
     116             :   }
     117             : };
     118             : 
     119             : }
     120             : #endif