source: src/Thermostats/NoseHoover.hpp@ 343c5a

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Last change on this file since 343c5a was 56f73b, checked in by Frederik Heber <heber@…>, 14 years ago

Added config.h also to all header files, code check test ascertain this in the future.

  • as we want to use config.h to pass stuff such as MEMDEBUG, NDEBUG, LOG_OBSERVER, we have to make sure that it is present in each and every file.
  • split up CodeChecks/testsuite.at: each test has its own .at file.
  • Property mode set to 100644
File size: 1.3 KB
Line 
1/*
2 * NoseHoover.hpp
3 *
4 * Created on: Aug 20, 2010
5 * Author: crueger
6 */
7
8#ifndef NOSEHOOVER_HPP_
9#define NOSEHOOVER_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16
17#include "Thermostats/Thermostat.hpp"
18
19class NoseHoover : public Thermostat
20{
21public:
22 NoseHoover(double _HooverMass);
23 NoseHoover();
24 virtual ~NoseHoover();
25
26 virtual double scaleAtoms(unsigned int step,double ActualTemp,ATOMSET(std::list) atoms);
27 virtual double scaleAtoms(unsigned int step,double ActualTemp,ATOMSET(std::vector) atoms);
28 virtual double scaleAtoms(unsigned int step,double ActualTemp,ATOMSET(std::set) atoms);
29
30 virtual std::string name();
31 virtual std::string writeParams();
32
33private:
34 template <class ForwardIterator>
35 void init(unsigned int step,ForwardIterator begin, ForwardIterator end);
36 template <class ForwardIterator>
37 double doScaleAtoms(unsigned int step,double ActualTemp,ForwardIterator begin, ForwardIterator end);
38
39 double HooverMass;
40 double delta_alpha;
41 double alpha;
42 int count;
43};
44
45template <>
46struct ThermostatTraits<class NoseHoover> : public ThermostatTraits<Thermostat>
47{
48 virtual Thermostat *make(class ConfigFileBuffer * const fb);
49 virtual std::string getName();
50 static const char* name;
51};
52
53
54#endif /* NOSEHOOVER_HPP_ */
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