Changeset 579a81 for src/Thermostats/Langevin.hpp

Timestamp:

Aug 20, 2010, 1:54:23 PM (14 years ago)

Author:

Tillmann Crueger <crueger@…>

Branches:

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

Children:

0b882a

Parents:

194649

Message:

Added a basic self-descriptive structure for Thermostats

File:

• src/Thermostats/Langevin.hpp (modified) (1 diff)

src/Thermostats/Langevin.hpp

@@ -17 +17 @@
   virtual ~Langevin();
 
-  virtual double scaleAtoms(config &configuration,unsigned int step,ATOMSET(std::list))=0;
-  virtual double scaleAtoms(config &configuration,unsigned int step,ATOMSET(std::vector))=0;
-  virtual double scaleAtoms(config &configuration,unsigned int step,ATOMSET(std::set))=0;
+  virtual double scaleAtoms(unsigned int step,double ActualTemp,ATOMSET(std::list) atoms);
+  virtual double scaleAtoms(unsigned int step,double ActualTemp,ATOMSET(std::vector) atoms);
+  virtual double scaleAtoms(unsigned int step,double ActualTemp,ATOMSET(std::set) atoms);
 
-  virtual std::string name(){return "Langevin";}
+  virtual std::string name();
+  virtual std::string writeParams();
 
 private:
   template <class ForwardIterator>
-  double doScaleAtoms(config &configuration,unsigned int step,ForwardIterator begin, ForwardIterator end);
+  double doScaleAtoms(unsigned int step,double ActualTemp,ForwardIterator begin, ForwardIterator end);
 
+
+  double TempFrequency;
+  double alpha;
   gsl_rng * r;
   const gsl_rng_type * T;
 };
 
+template <>
+struct ThermostatTraits<class Langevin>{
+  ThermostatTraits();
+  const char* name;
+};
+
 #endif /* LANGEVIN_HPP_ */