Simpatico  v1.10
McExternalEnergyAverage.h
1 #ifdef SIMP_EXTERNAL
2 #ifndef MCMD_MC_EXTERNAL_ENERGY_AVERAGE_H
3 #define MCMD_MC_EXTERNAL_ENERGY_AVERAGE_H
4 
5 /*
6 * Simpatico - Simulation Package for Polymeric and Molecular Liquids
7 *
8 * Copyright 2010 - 2017, The Regents of the University of Minnesota
9 * Distributed under the terms of the GNU General Public License.
10 */
11 
12 #include <mcMd/analyzers/util/AverageAnalyzer.h> // base class template
13 #include <mcMd/mcSimulation/McSystem.h> // base template parameter
14 
15 #include <cstdio>
16 
17 namespace McMd
18 {
19 
20  using namespace Util;
21 
30  class McExternalEnergyAverage : public AverageAnalyzer<McSystem>
31  {
32 
33  public:
34 
41 
42  /*
43  * Evaluate external energy per particle, and add to ensemble.
44  *
45  * \param iStep step counter index
46  */
47  virtual void sample(long iStep);
48 
54 
55  protected:
56 
60 
61  };
62 
63 }
64 #endif
65 #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).
McExternalEnergyAverage averages of total external energy.