Simpatico  v1.10
NveVvIntegrator.h
1 #ifndef MCMD_NVE_VV_INTEGRATOR_H
2 #define MCMD_NVE_VV_INTEGRATOR_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/mdIntegrators/MdIntegrator.h>
12 
13 #include <iostream>
14 
15 namespace McMd
16 {
17 
18  using namespace Util;
19 
28  {
29 
30  public:
31 
33  NveVvIntegrator(MdSystem& system);
34 
36  virtual ~NveVvIntegrator();
37 
43  virtual void readParameters(std::istream &in);
44 
50  virtual void loadParameters(Serializable::IArchive& ar);
51 
57  virtual void save(Serializable::OArchive& ar);
58 
62  virtual void setup();
63 
67  virtual void step();
68 
69  private:
70 
72  DArray<double> prefactors_;
73 
74  };
75 
76 }
77 #endif
An NVE Verlet molecular dynamics integrator.
Abstract base for molecular dynamics integrators.
Definition: MdIntegrator.h:30
Saving / output archive for binary ostream.
Utility classes for scientific computation.
Definition: accumulators.mod:1
Saving archive for binary istream.
Single-processor Monte Carlo (MC) and molecular dynamics (MD).
A System for Molecular Dynamics simulation.
Definition: MdSystem.h:68