Simpatico  v1.10
MdMove.h
1 #ifndef MCMD_MD_MOVE_H
2 #define MCMD_MD_MOVE_H
3 
4 /*
5 * Simpatico - Simulation Package for Polymeric and Molecular Liquids
6 *
7 * Copyright 2010 - 2017, The Regents of the University of Minnesota
8 * Distributed under the terms of the GNU General Public License.
9 */
10 
11 #include <mcMd/mcMoves/SystemMove.h> // base class
12 #include <util/containers/DArray.h> // member template
13 #include <util/space/Vector.h> // member template parameter
14 
15 namespace McMd
16 {
17 
18  using namespace Util;
19 
20  class McSystem;
21  class MdSystem;
22 
23 
38  class MdMove : public SystemMove
39  {
40 
41  public:
42 
48  MdMove(McSystem& system);
49 
53  ~MdMove();
54 
60  virtual void readParameters(std::istream& in);
61 
67  virtual void loadParameters(Serializable::IArchive &ar);
68 
74  virtual void save(Serializable::OArchive &ar);
75 
79  bool move();
80 
81  private:
82 
84  MdSystem *mdSystemPtr_;
85 
87  int nStep_;
88 
89  };
90 
91 }
92 #endif
A System for use in a Markov chain Monte Carlo simulation.
Definition: McSystem.h:52
MdMove is a simple NVE molecular Dynamics MC move.
Definition: MdMove.h:38
Saving / output archive for binary ostream.
Utility classes for scientific computation.
Definition: accumulators.mod:1
An McMove that acts on one McSystem.
Definition: SystemMove.h:28
Saving archive for binary istream.
Single-processor Monte Carlo (MC) and molecular dynamics (MD).
A System for Molecular Dynamics simulation.
Definition: MdSystem.h:68