Simpatico  v1.10
ColVar.h
1 #ifndef MCMD_COLVAR_H
2 #define MCMD_COLVAR_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/param/ParamComposite.h>
12 #include <util/misc/Setable.h>
13 
14 namespace McMd
15 {
16 
17  using namespace Util;
18 
29  class ColVar : public ParamComposite
30  {
31 
32  public:
33 
37  ColVar();
38 
44  virtual ~ColVar();
45 
49  virtual void compute() = 0;
50 
54  virtual double value();
55 
59  void unset();
60 
64  bool isSet() const;
65 
66  protected:
67 
72 
73  };
74 
75 }
76 #endif
Utility classes for scientific computation.
Definition: accumulators.mod:1
Setable< double > value_
Setable value of collective variable.
Definition: ColVar.h:71
Single-processor Monte Carlo (MC) and molecular dynamics (MD).
An object that can read multiple parameters from file.
Abstract base class for collective variables.
Definition: ColVar.h:29