Simpatico  v1.10
RigidDisplaceMove.h
1 #ifndef MCMD_RIGID_DISPLACE_MOVE_H
2 #define MCMD_RIGID_DISPLACE_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
13 #include <util/space/Vector.h> // member template parameter
14 #include <util/global.h>
15 
16 namespace McMd
17 {
18 
19  using namespace Util;
20 
21  class McSystem;
22 
30  class RigidDisplaceMove : public SystemMove
31  {
32 
33  public:
34 
38  RigidDisplaceMove(McSystem& system);
39 
45  virtual void readParameters(std::istream& in);
46 
52  virtual void loadParameters(Serializable::IArchive &ar);
53 
59  virtual void save(Serializable::OArchive &ar);
60 
67  template <class Archive>
68  void serialize(Archive &ar, const unsigned int version);
69 
73  virtual bool move();
74 
75  private:
76 
78  DArray<Vector> oldPositions_;
79 
81  double delta_;
82 
84  int speciesId_;
85 
87  int nAtom_;
88 
89  };
90 
91 }
92 #endif
A System for use in a Markov chain Monte Carlo simulation.
Definition: McSystem.h:52
File containing preprocessor macros for error handling.
void serialize(Archive &ar, PairSelector &selector, const unsigned int version)
Serialize a PairSelector.
Definition: PairSelector.h:167
Saving / output archive for binary ostream.
Random rigid displacement of a molecule.
Utility classes for scientific computation.
Definition: accumulators.mod:1
An McMove that acts on one McSystem.
Definition: SystemMove.h:28
Dynamically allocatable contiguous array template.
Definition: DArray.h:31
Saving archive for binary istream.
Single-processor Monte Carlo (MC) and molecular dynamics (MD).