Simpatico  v1.10
Crosslinker.h
1 #ifndef CROSSLINKER_H
2 #define CROSSLINKER_H
3 
4 /*
5 * MolMcD - Monte Carlo and Molecular Dynamics Simulator for Molecular Liquids
6 *
7 * Copyright 2010 - 2014, The Regents of the University of Minnesota
8 * Distributed under the terms of the GNU General Public License.
9 */
10 
11 #include <mcMd/analyzers/SystemAnalyzer.h>
12 #include <mcMd/simulation/System.h>
13 #include <mcMd/neighbor/CellList.h>
14 
15 namespace McMd
16 {
17 
18  using namespace Util;
19 
25  class Crosslinker : public SystemAnalyzer<System>
26  {
27 
28  public:
29 
31  Crosslinker(System& system);
32 
34  virtual void readParameters(std::istream& in);
35 
36  void setup();
37 
39  void sample(long iStep);
40 
41  private:
42 
44  std::ofstream outputFile_;
45 
47  long nSample_;
48 
50  CellList cellList_;
51 
52  double cutoff_;
53  double probability_;
54 
55  };
56 
57 }
58 
59 #endif
A set of interacting Molecules enclosed by a Boundary.
Definition: System.h:115
Utility classes for scientific computation.
Definition: accumulators.mod:1
Analyzer to create crosslinks and output the resulting configuration.
Definition: Crosslinker.h:25
Template for Analyzer associated with one System.
A cell list for Atom objects in a periodic system boundary.
Single-processor Monte Carlo (MC) and molecular dynamics (MD).