BALL 1.5.0
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canonicalMD.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4// $Id: canonicalMD.h,v 1.27 2005/12/23 17:01:52 amoll Exp $
5//
6
7#ifndef BALL_MOLMEC_MDSIMULATION_CANONICALMD_H
8#define BALL_MOLMEC_MDSIMULATION_CANONICALMD_H
9
10#ifndef BALL_MOLMEC_MDSIMULATION_MOLECULARDYNAMICS_H
12#endif
13
14namespace BALL
15{
31 : public MolecularDynamics
32 {
33 public:
34
36
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40
41
42
44
49 CanonicalMD(ForceField& myforcefield) ;
50
58
67 const Options& options) ;
68
71
73 virtual ~CanonicalMD() ;
75
78
80 CanonicalMD &operator = (const CanonicalMD& rhs) ;
82
86
91 virtual bool setup(ForceField& force_field, SnapShotManager* ssm = 0)
92 ;
93
97 virtual bool setup(ForceField& force_field, SnapShotManager* ssm,
98 const Options& options)
99 ;
100
104 virtual bool specificSetup() ;
106
110
117 void setBathRelaxationTime(double time) ;
118
122 double getBathRelaxationTime() const ;
123
126 virtual void setTimeStep(double time) ;
127
135 virtual bool simulateIterations(Size number, bool restart = false) ;
136
138
139 protected:
140
143 {
144 double factor1;
145 double factor2;
146 };
147
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161
163 std::vector<AuxFactors> mass_factor_;
164 //_@}
165
166 }; //class CanonicalMD
167
168} // namespace BALL
169
170#endif // BALL_MOLMEC_MDSIMULATION_CANONICALMD_H
#define BALL_CREATE(name)
Definition create.h:62
double bath_relaxation_time_
The coupling parameter to the heat bath.
std::vector< AuxFactors > mass_factor_
This vector contains special precomputed factors.
void calculateFactors_()
Helper class containing auxiliary factors.
#define BALL_EXPORT