Changeset 3e4162 for src/Thermostats

Timestamp:

Aug 25, 2010, 10:16:11 AM (15 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:

8d1dd4

Parents:

c0c650

Message:

Added several default constructors with some default values to Thermostats

Location:

src/Thermostats

Files:

• Berendsen.cpp (modified) (1 diff)
• Berendsen.hpp (modified) (1 diff)
• GaussianThermostat.cpp (modified) (1 diff)
• GaussianThermostat.hpp (modified) (1 diff)
• Langevin.cpp (modified) (1 diff)
• Langevin.hpp (modified) (1 diff)
• NoseHoover.cpp (modified) (1 diff)
• NoseHoover.hpp (modified) (1 diff)
• Woodcock.cpp (modified) (1 diff)
• Woodcock.hpp (modified) (1 diff)

src/Thermostats/Berendsen.cpp

@@ -16 +16 @@
 Berendsen::Berendsen(double _TempFrequency) :
   TempFrequency(_TempFrequency)
+{}
+
+Berendsen::Berendsen() :
+  TempFrequency(2.5)
 {}
 

src/Thermostats/Berendsen.hpp

@@ -15 +15 @@
 public:
   Berendsen(double);
+  Berendsen();
   virtual ~Berendsen();
 

src/Thermostats/GaussianThermostat.cpp

@@ -20 +20 @@
   E(0),G(0),
   ScaleTempStep(_ScaleTempStep)
+{}
+
+GaussianThermostat::GaussianThermostat() :
+  E(0),G(0),
+  ScaleTempStep(25)
 {}
 

src/Thermostats/GaussianThermostat.hpp

@@ -17 +17 @@
 public:
   GaussianThermostat(int ScaleTempStep);
+  GaussianThermostat();
   virtual ~GaussianThermostat();
 

src/Thermostats/Langevin.cpp

@@ -21 +21 @@
   r = gsl_rng_alloc (T);
 }
+
+Langevin::Langevin() :
+  TempFrequency(2.5),
+  alpha(0.)
+{}
 
 Langevin::~Langevin()

src/Thermostats/Langevin.hpp

@@ -15 +15 @@
 public:
   Langevin(double,double);
+  Langevin();
   virtual ~Langevin();
 

src/Thermostats/NoseHoover.cpp

@@ -18 +18 @@
   HooverMass(_HooverMass),
   alpha(0)
+{}
+
+NoseHoover::NoseHoover() :
+  HooverMass(0.)
 {}
 

src/Thermostats/NoseHoover.hpp

@@ -15 +15 @@
 public:
   NoseHoover(double _HooverMass);
+  NoseHoover();
   virtual ~NoseHoover();
 

src/Thermostats/Woodcock.cpp

@@ -18 +18 @@
 Woodcock::Woodcock(int _ScaleTempStep) :
   ScaleTempStep(_ScaleTempStep)
+{}
+
+Woodcock::Woodcock() :
+  ScaleTempStep(25)
 {}
 

src/Thermostats/Woodcock.hpp

@@ -15 +15 @@
 public:
   Woodcock(int);
+  Woodcock();
   virtual ~Woodcock();