Simpatico  v1.10
CfbDoubleRebridgeMove.h
1 #ifndef MCMD_CFB_DOUBLE_REBRIDGE_MOVE_H
2 #define MCMD_CFB_DOUBLE_REBRIDGE_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/base/CfbRebridgeBase.h> // base class
12 #include <util/containers/DArray.h> // member template
13 #include <util/space/Vector.h> // member template parameter
14 
15 namespace Simp {
16  class Linear;
17 }
18 namespace McMd
19 {
20 
21  class McSystem;
22 
23  using namespace Util;
24  using namespace Simp;
25 
32  {
33 
34  public:
35 
40 
44  virtual void readParameters(std::istream& in);
45 
51  virtual void loadParameters(Serializable::IArchive &ar);
52 
58  virtual void save(Serializable::OArchive &ar);
59 
63  virtual bool move();
64 
65  protected:
66 
69 
72 
75 
77  int nRegrow_;
78 
80  double bridgeLength_;
81 
82  private:
83 
85  bool forwardScan(int sign, int &iMol, int &jMol,
86  int &beginId, double &prob);
87 
89  bool reverseScan(int sign, int iMol, int jMol,
90  int beginId, double &prob);
91 
92  };
93 
94 }
95 #endif
configuration bias trimer double rebridge moves, to reconnect two chains.
A System for use in a Markov chain Monte Carlo simulation.
Definition: McSystem.h:52
DArray< Vector > jOldPos_
Array of old positions of temporarily deleted atoms (jMol).
Classes used by all simpatico molecular simulations.
Base class configuration bias moves internal segment regrowth moves.
DArray< Vector > iOldPos_
Array of old positions of temporarily deleted atoms (iMol).
Saving / output archive for binary ostream.
Utility classes for scientific computation.
Definition: accumulators.mod:1
int speciesId_
Integer index for molecular species.
Dynamically allocatable contiguous array template.
Definition: DArray.h:31
Saving archive for binary istream.
Single-processor Monte Carlo (MC) and molecular dynamics (MD).
double bridgeLength_
upper bound for trial lenght of a bridge.
int nRegrow_
Number of particles at end to attempt to regrow.