Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_ChronosMutex
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
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Last change
on this file since 5fea7d was 6625c3, checked in by Frederik Heber <heber@…>, 14 years ago |
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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.
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-
Property mode
set to
100644
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File size:
1.3 KB
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| 1 | /*
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| 2 | * Langevin.hpp
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| 3 | *
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| 4 | * Created on: Aug 20, 2010
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| 5 | * Author: crueger
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| 6 | */
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| 7 |
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| 8 | #ifndef LANGEVIN_HPP_
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| 9 | #define LANGEVIN_HPP_
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| 10 |
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| 11 | // include config.h
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| 12 | #ifdef HAVE_CONFIG_H
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| 13 | #include <config.h>
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| 14 | #endif
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| 15 |
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| 16 | #include "Thermostats/Thermostat.hpp"
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| 17 |
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| 18 | #include <boost/random/mersenne_twister.hpp>
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| 19 | #include <boost/random/normal_distribution.hpp>
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| 20 |
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| 21 | class Langevin : public Thermostat
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| 22 | {
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| 23 | public:
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| 24 | Langevin(double,double);
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| 25 | Langevin();
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| 26 | virtual ~Langevin();
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| 27 |
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| 28 | virtual double scaleAtoms(unsigned int step,double ActualTemp,ATOMSET(std::list) atoms);
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| 29 | virtual double scaleAtoms(unsigned int step,double ActualTemp,ATOMSET(std::vector) atoms);
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| 30 | virtual double scaleAtoms(unsigned int step,double ActualTemp,ATOMSET(std::set) atoms);
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| 31 |
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| 32 | virtual std::string name();
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| 33 | virtual std::string writeParams();
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| 34 |
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| 35 | private:
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| 36 | template <class ForwardIterator>
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| 37 | double doScaleAtoms(unsigned int step,double ActualTemp,ForwardIterator begin, ForwardIterator end);
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| 38 |
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| 39 |
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| 40 | double TempFrequency;
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| 41 | double alpha;
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| 42 |
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| 43 | boost::mt19937 *rng_engine;
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| 44 | boost::normal_distribution<> *rng_distribution;
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| 45 | };
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| 46 |
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| 47 | template <>
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| 48 | struct ThermostatTraits<class Langevin> : public ThermostatTraits<Thermostat>
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| 49 | {
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| 50 | virtual Thermostat *make(class ConfigFileBuffer * const fb);
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| 51 | virtual std::string getName();
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| 52 | static const char* name;
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| 53 | };
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| 54 |
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| 55 | #endif /* LANGEVIN_HPP_ */
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