Simpatico  v1.10
EnergyCalculator.h
1 #ifndef MCMD_ENERGY_CALCULATOR_H
2 #define MCMD_ENERGY_CALCULATOR_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 <util/misc/Setable.h>
12 
13 namespace McMd
14 {
15 
16  using namespace Util;
17 
24  {
25 
26  public:
27 
31  virtual void computeEnergy() = 0;
32 
36  virtual void unsetEnergy();
37 
44  double energy();
45 
47 
48  protected:
49 
50  // Setable value of energy contribution for a system.
51  Setable<double> energy_;
52 
53  };
54 
55 }
56 #endif
Interface for a class that calculates a total energy.
Utility classes for scientific computation.
Definition: accumulators.mod:1
Single-processor Monte Carlo (MC) and molecular dynamics (MD).