Simpatico  v1.10
PairEnergyAnalyzer.h
1 #ifndef DDMD_PAIR_ENERGY_ANALYZER_H
2 #define DDMD_PAIR_ENERGY_ANALYZER_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 <ddMd/analyzers/AverageAnalyzer.h>
12 
13 namespace DdMd
14 {
15 
16  using namespace Util;
17 
26  {
27 
28  public:
29 
35  PairEnergyAnalyzer(Simulation& simulation);
36 
40  virtual ~PairEnergyAnalyzer();
41 
47  virtual void readParameters(std::istream& in);
48 
54  virtual void loadParameters(Serializable::IArchive &ar);
55 
61  virtual void save(Serializable::OArchive &ar);
62 
63  protected:
64 
70  virtual void compute();
71 
77  virtual double value();
78 
79  private:
80 
84  FArray<int, 2> typeIdPair_;
85 
86  };
87 
88 }
89 #endif
Compute and analyze pair energies.
Parallel domain decomposition (DD) MD simulation.
Main object for a domain-decomposition MD simulation.
Saving / output archive for binary ostream.
Analyze average and block averages of a single floating point variable.
Utility classes for scientific computation.
Definition: accumulators.mod:1
Saving archive for binary istream.