source: src/Thermostats/Langevin.hpp@ c0c650

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Last change on this file since c0c650 was c0c650, checked in by Tillmann Crueger <crueger@…>, 14 years ago

Added structure that allows construction of thermostats from parameters in a configfile
  • Property mode set to 100644
File size: 1.0 KB
Line 
1/*
2 * Langevin.hpp
3 *
4 * Created on: Aug 20, 2010
5 * Author: crueger
6 */
7
8#ifndef LANGEVIN_HPP_
9#define LANGEVIN_HPP_
10
11#include "Thermostats/Thermostat.hpp"
12
13class Langevin : public Thermostat
14{
15public:
16 Langevin(double,double);
17 virtual ~Langevin();
18
19 virtual double scaleAtoms(unsigned int step,double ActualTemp,ATOMSET(std::list) atoms);
20 virtual double scaleAtoms(unsigned int step,double ActualTemp,ATOMSET(std::vector) atoms);
21 virtual double scaleAtoms(unsigned int step,double ActualTemp,ATOMSET(std::set) atoms);
22
23 virtual std::string name();
24 virtual std::string writeParams();
25
26private:
27 template <class ForwardIterator>
28 double doScaleAtoms(unsigned int step,double ActualTemp,ForwardIterator begin, ForwardIterator end);
29
30
31 double TempFrequency;
32 double alpha;
33 gsl_rng * r;
34 const gsl_rng_type * T;
35};
36
37template <>
38struct ThermostatTraits<class Langevin> : public ThermostatTraits<Thermostat>
39{
40 ThermostatTraits();
41 virtual Thermostat *make(class ConfigFileBuffer * const fb);
42 const char* name;
43};
44
45#endif /* LANGEVIN_HPP_ */
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