source: src/Thermostats/Berendsen.cpp@ 194649

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Last change on this file since 194649 was 194649, checked in by Tillmann Crueger <crueger@…>, 14 years ago

Added class structure to represent thermostats
  • Property mode set to 100644
File size: 1.5 KB
Line 
1/*
2 * Berendsen.cpp
3 *
4 * Created on: Aug 20, 2010
5 * Author: crueger
6 */
7
8#include "Berendsen.hpp"
9#include "element.hpp"
10#include "config.hpp"
11#include "Helpers/Verbose.hpp"
12#include "Helpers/Log.hpp"
13#include "ThermoStatContainer.hpp"
14
15Berendsen::Berendsen(double _ActualTemp) :
16 ActualTemp(_ActualTemp)
17{}
18
19Berendsen::~Berendsen()
20{}
21
22double Berendsen::scaleAtoms(config &configuration,unsigned int step,ATOMSET(std::list) atoms){
23 return doScaleAtoms(configuration,step,atoms.begin(),atoms.end());
24}
25
26double Berendsen::scaleAtoms(config &configuration,unsigned int step,ATOMSET(std::vector) atoms){
27 return doScaleAtoms(configuration,step,atoms.begin(),atoms.end());
28}
29
30double Berendsen::scaleAtoms(config &configuration,unsigned int step,ATOMSET(std::set) atoms){
31 return doScaleAtoms(configuration,step,atoms.begin(),atoms.end());
32}
33
34template <class ForwardIterator>
35double Berendsen::doScaleAtoms(config &configuration,unsigned int step,ForwardIterator begin, ForwardIterator end){
36 DoLog(2) && (Log() << Verbose(2) << "Applying Berendsen-VanGunsteren thermostat..." << endl);
37 double ekin;
38 double ScaleTempFactor = configuration.Thermostats->TargetTemp/ActualTemp;
39 for(ForwardIterator iter=begin;iter!=end;++iter){
40 Vector &U = (*iter)->Trajectory.U.at(step);
41 if ((*iter)->FixedIon == 0) { // even FixedIon moves, only not by other's forces
42 U *= sqrt(1+(configuration.Deltat/configuration.Thermostats->TempFrequency)*(ScaleTempFactor-1));
43 ekin += 0.5*(*iter)->getType()->mass * U.NormSquared();
44 }
45 }
46 return ekin;
47}
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