BALL 1.5.0
microCanonicalMD.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4// $Id: microCanonicalMD.h,v 1.25 2005/12/23 17:01:53 amoll Exp $
5//
6
7#ifndef BALL_MOLMEC_MDSIMULATION_MICROCANONICALMD_H
8#define BALL_MOLMEC_MDSIMULATION_MICROCANONICALMD_H
9
10#ifndef BALL_MOLMEC_MDSIMULATION_MOLECULARDYNAMICS_H
12#endif
13
14namespace BALL
15{
25 {
26
27 public:
28
32 {
33 double factor1,factor2;
34 };
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60 const Options &myoptions);
61
64
66 virtual ~MicroCanonicalMD();
67
69
72
74 MicroCanonicalMD &operator=(const MicroCanonicalMD &rhs);
75
77
80
83 virtual bool setup(ForceField &myforcefield, SnapShotManager *ssm);
84
87 virtual bool setup(ForceField &myforcefield, SnapShotManager *ssm,
88 const Options &myoptions);
89
93 virtual bool specificSetup();
94
96
99
102 virtual void setTimeStep(double step);
103
109 virtual bool simulateIterations(Size number, bool restart = false);
110
112
113 protected:
114
115 /*_ @name Protected methods
116 */
117 //_@{
118
119 /*_ A protected method for calculating some
120 factors that are needed all the time
121 */
122 void calculateFactors();
123
124 //_@}
125 /*_ @name Protected Attributes
126 */
127 //_@{
128
129 /*_ This vector contains special, precomputed factors
130 */
131 vector<AuxFactors> mass_factor_;
132
133 //_@}
134
135 }; // end of class MicroCanonicalMD
136 } // end of namespace BALL
137
138#endif // BALL_MOLMEC_MDSIMULATION_MICROCANONICALMD_H
#define BALL_CREATE(name)
Definition: create.h:62
Definition: constants.h:13
#define BALL_EXPORT
Definition: COMMON/global.h:50