Simpatico  v1.10
ColVarPotentialTmpl.h
1 #ifndef MCMD_COLVAR_POTENTIAL_TMPL_H
2 #define MCMD_COLVAR_POTENTIAL_TMPL_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/potentials/special/SpecialPotential.h> // base class
12 
13 namespace McMd
14 {
15 
16  class System;
17 
18  using namespace Util;
19 
25  template <class ColVarType, class BiasType>
27  {
28 
29  public:
30 
34  ColVarPotentialTmpl(System& system);
35 
39  virtual ~ColVarPotentialTmpl();
40 
44  void readParameters(std::istream& in);
45 
49  void computeEnergy();
50 
54  void unsetEnergy();
55 
59  void addForces();
60 
61  private:
62 
64  System* systemPtr_;
65 
67  ColVarType colVar_;
68 
70  BiasType bias_;
71 
72  };
73 
74 }
75 #include "ColVarPotentialTmpl.tpp"
76 #endif
A set of interacting Molecules enclosed by a Boundary.
Definition: System.h:115
Specialized potential for an MD simulation.
Utility classes for scientific computation.
Definition: accumulators.mod:1
Single-processor Monte Carlo (MC) and molecular dynamics (MD).
SpecialPotential that is a function of a collective variable.