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

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Last change on this file since 47d041 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 * 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 config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16
17#include "Thermostats/Thermostat.hpp"
18
19class config;
20
21class GaussianThermostat : public Thermostat
22{
23public:
24 GaussianThermostat(int ScaleTempStep);
25 GaussianThermostat();
26 virtual ~GaussianThermostat();
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 double getE() const;
33 double getG() const;
34
35 virtual std::string name();
36 virtual std::string writeParams();
37private:
38 template <class ForwardIterator>
39 void init(unsigned int step,ForwardIterator begin, ForwardIterator end);
40 template <class ForwardIterator>
41 double doScaleAtoms(unsigned int step,double ActualTemp,ForwardIterator begin, ForwardIterator end);
42 double E,G;
43 int ScaleTempStep;
44};
45
46template <>
47struct ThermostatTraits<GaussianThermostat> : public ThermostatTraits<Thermostat>
48{
49 virtual Thermostat *make(class ConfigFileBuffer * const fb);
50 virtual std::string getName();
51 static const char* name;
52};
53
54#endif /* GAUSSIANTHERMOSTAT_HPP_ */
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