Simpatico  v1.10
McEnergyAverage.h
1 #ifndef MCMD_MC_ENERGY_AVERAGE_H
2 #define MCMD_MC_ENERGY_AVERAGE_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/analyzers/util/AverageAnalyzer.h> // base class template
12 #include <mcMd/mcSimulation/McSystem.h> // base template parameter
13 
14 #include <cstdio>
15 
16 namespace McMd
17 {
18 
19  using namespace Util;
20 
29  class McEnergyAverage : public AverageAnalyzer<McSystem>
30  {
31 
32  public:
33 
37  McEnergyAverage(McSystem& system);
38 
39  /*
40  * Evaluate energy per particle, and add to ensemble.
41  */
42  virtual void sample(long iStep);
43 
49 
50  protected:
51 
55 
56  };
57 
58 }
59 #endif
A System for use in a Markov chain Monte Carlo simulation.
Definition: McSystem.h:52
Utility classes for scientific computation.
Definition: accumulators.mod:1
AverageAnalyzer averages of total potential energy.
Single-processor Monte Carlo (MC) and molecular dynamics (MD).
McEnergyAverage averages of total potential energy.