source: src/Thermostats/Langevin.hpp@ 47d041

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Last change on this file since 47d041 was 6625c3, checked in by Frederik Heber <heber@…>, 14 years ago

Removed atom_trajectoryparticle*, replaced by AtomInfo class now having std::vector<> for trajectories.

AtomInfo:

Other changes:

  • gsl_rng_gaussian() exchanged by boost::random specific type.
  • Property mode set to 100644
File size: 1.3 KB
Line 
1/*
2 * Langevin.hpp
3 *
4 * Created on: Aug 20, 2010
5 * Author: crueger
6 */
7
8#ifndef LANGEVIN_HPP_
9#define LANGEVIN_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include "Thermostats/Thermostat.hpp"
17
18#include <boost/random/mersenne_twister.hpp>
19#include <boost/random/normal_distribution.hpp>
20
21class Langevin : public Thermostat
22{
23public:
24 Langevin(double,double);
25 Langevin();
26 virtual ~Langevin();
27
28 virtual double scaleAtoms(unsigned int step,double ActualTemp,ATOMSET(std::list) atoms);
29 virtual double scaleAtoms(unsigned int step,double ActualTemp,ATOMSET(std::vector) atoms);
30 virtual double scaleAtoms(unsigned int step,double ActualTemp,ATOMSET(std::set) atoms);
31
32 virtual std::string name();
33 virtual std::string writeParams();
34
35private:
36 template <class ForwardIterator>
37 double doScaleAtoms(unsigned int step,double ActualTemp,ForwardIterator begin, ForwardIterator end);
38
39
40 double TempFrequency;
41 double alpha;
42
43 boost::mt19937 *rng_engine;
44 boost::normal_distribution<> *rng_distribution;
45};
46
47template <>
48struct ThermostatTraits<class Langevin> : public ThermostatTraits<Thermostat>
49{
50 virtual Thermostat *make(class ConfigFileBuffer * const fb);
51 virtual std::string getName();
52 static const char* name;
53};
54
55#endif /* LANGEVIN_HPP_ */
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