Simpatico  v1.10
InterIntraLink.h
1 #ifndef SIMP_INTRA_LINK_H
2 #define SIMP_INTRA_LINK_H
3 
4 /*
5 * Simpatico - Simulation Package for Polymeric and Molecular Liquids
6 *
7 * Copyright 2010 - 2014, The Regents of the University of Minnesota
8 * Distributed under the terms of the GNU General Public License.
9 */
10 
11 #include <mcMd/analyzers/SystemAnalyzer.h> // base class template
12 #include <mcMd/simulation/System.h> // class template parameter
13 #include <util/accumulators/Average.h> // member
14 
15 #include <cstdio>
16 #include <cstring>
17 
18 namespace Simp
19 {
20  class Species;
21 }
22 
23 namespace McMd
24 {
25 
26  using namespace Util;
27  using namespace Simp;
28 
29 
41  class InterIntraLink : public SystemAnalyzer<System>
42  {
43 
44  public:
45 
51  InterIntraLink(System &system);
52 
67  virtual void readParameters(std::istream& in);
68 
72  virtual void setup();
73 
79  virtual void sample(long iStep);
80 
84  virtual void output();
85 
86  private:
87 
89  std::ofstream outputFile_;
90 
92  Average accumulatorInter_;
93 
95  Average accumulatorIntra_;
96 
98  int nSamplePerBlock_;
99 
100  };
101 
102 }
103 #endif
Calculates the average and variance of a sampled property.
Definition: Average.h:43
A set of interacting Molecules enclosed by a Boundary.
Definition: System.h:115
Classes used by all simpatico molecular simulations.
Utility classes for scientific computation.
Definition: accumulators.mod:1
Template for Analyzer associated with one System.
Single-processor Monte Carlo (MC) and molecular dynamics (MD).