source: src/Thermostats/GaussianThermostat.hpp@ a2c4f3

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Last change on this file since a2c4f3 was 14c57a, checked in by Tillmann Crueger <crueger@…>, 14 years ago

Made all parts of the programm use the new thermostat structure
  • Property mode set to 100644
File size: 1.3 KB
Line 
1/*
2 * GaussianThermostat.hpp
3 *
4 * Created on: Aug 18, 2010
5 * Author: crueger
6 */
7
8#ifndef GAUSSIANTHERMOSTAT_HPP_
9#define GAUSSIANTHERMOSTAT_HPP_
10
11#include "Thermostats/Thermostat.hpp"
12
13class config;
14
15class GaussianThermostat : public Thermostat
16{
17public:
18 GaussianThermostat(int ScaleTempStep);
19 GaussianThermostat();
20 virtual ~GaussianThermostat();
21
22 virtual double scaleAtoms(unsigned int step,double ActualTemp,ATOMSET(std::list) atoms);
23 virtual double scaleAtoms(unsigned int step,double ActualTemp,ATOMSET(std::vector) atoms);
24 virtual double scaleAtoms(unsigned int step,double ActualTemp,ATOMSET(std::set) atoms);
25
26 double getE() const;
27 double getG() const;
28
29 virtual std::string name();
30 virtual std::string writeParams();
31private:
32 template <class ForwardIterator>
33 void init(unsigned int step,ForwardIterator begin, ForwardIterator end);
34 template <class ForwardIterator>
35 double doScaleAtoms(unsigned int step,double ActualTemp,ForwardIterator begin, ForwardIterator end);
36 double E,G;
37 int ScaleTempStep;
38};
39
40template <>
41struct ThermostatTraits<GaussianThermostat> : public ThermostatTraits<Thermostat>
42{
43 virtual Thermostat *make(class ConfigFileBuffer * const fb);
44 virtual std::string getName();
45 static const char* name;
46};
47
48#endif /* GAUSSIANTHERMOSTAT_HPP_ */
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