Simpatico  v1.10
CfbEndBase.h
1 #ifndef MCMD_CFB_END_BASE_H
2 #define MCMD_CFB_END_BASE_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 
13 namespace McMd
14 {
15 
16  using namespace Util;
17 
18  class Atom;
19  class McSystem;
20 
31  class CfbEndBase : public SystemMove
32  {
33 
34  public:
35 
39  CfbEndBase(McSystem& system);
40 
44  virtual ~CfbEndBase();
45 
52  virtual void readParameters(std::istream& in);
53 
54  // No loadParameters or save methods are needed. The nTrial
55  // can be directly loaded and saved by subclasses.
56 
79  void deleteEndAtom(Atom* endPtr, Atom* pvtPtr, int bondType,
80  double &rosenbluth, double &energy);
81 
82 
105  void addEndAtom(Atom* endPtr, Atom* pvtPtr, int bondType,
106  double &rosenbluth, double &energy);
107 
108  protected:
109 
111  static const int MaxTrial_ = 20;
112 
114  int nTrial_;
115 
117  // friend class CbEndBaseTest;
118 
119  };
120 
121 }
122 #endif
A System for use in a Markov chain Monte Carlo simulation.
Definition: McSystem.h:52
A point particle within a Molecule.
Utility classes for scientific computation.
Definition: accumulators.mod:1
An McMove that acts on one McSystem.
Definition: SystemMove.h:28
Single-processor Monte Carlo (MC) and molecular dynamics (MD).
int nTrial_
Actual number of trial positions for each regrown atom.
Definition: CfbEndBase.h:114
Base class for configuration bias (CFB) end regrowth moves.
Definition: CfbEndBase.h:31