Changeset 14c57a for src/Thermostats

Timestamp:

Aug 25, 2010, 12:04:11 PM (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:

51c3e4

Parents:

8d1dd4

Message:

Made all parts of the programm use the new thermostat structure

Location:

src/Thermostats

Files:

• Berendsen.cpp (modified) (3 diffs)
• Berendsen.hpp (modified) (1 diff)
• GaussianThermostat.cpp (modified) (2 diffs)
• GaussianThermostat.hpp (modified) (1 diff)
• Langevin.cpp (modified) (3 diffs)
• Langevin.hpp (modified) (1 diff)
• NoThermostat.cpp (modified) (2 diffs)
• NoThermostat.hpp (modified) (1 diff)
• NoseHoover.cpp (modified) (2 diffs)
• NoseHoover.hpp (modified) (1 diff)
• Thermostat.cpp (modified) (1 diff)
• Thermostat.hpp (modified) (2 diffs)
• Woodcock.cpp (modified) (2 diffs)
• Woodcock.hpp (modified) (1 diff)

src/Thermostats/Berendsen.cpp

@@ -25 +25 @@
 {}
 
-ThermostatTraits<class Berendsen>::ThermostatTraits() :
-  name("Berendsen")
-{}
+const char *ThermostatTraits<Berendsen>::name = "Berendsen";
 
-Thermostat *ThermostatTraits<class Berendsen>::make(class ConfigFileBuffer * const fb){
+std::string ThermostatTraits<Berendsen>::getName(){
+  return ThermostatTraits<Berendsen>::name;
+}
+
+Thermostat *ThermostatTraits<Berendsen>::make(class ConfigFileBuffer * const fb){
   double TempFrequency;
   const int verbose = 0;
   ParseForParameter(verbose,fb,"Thermostat", 0, 2, 1, double_type, &TempFrequency, 1, critical); // read \tau_T
-  return new class Berendsen(TempFrequency);
+  return new Berendsen(TempFrequency);
 }
 
@@ -51 +53 @@
 double Berendsen::doScaleAtoms(unsigned int step,double ActualTemp,ForwardIterator begin, ForwardIterator end){
   DoLog(2) && (Log() << Verbose(2) <<  "Applying Berendsen-VanGunsteren thermostat..." << endl);
-  double ekin;
+  double ekin=0;
   double ScaleTempFactor = getContainer().TargetTemp/ActualTemp;
   for(ForwardIterator iter=begin;iter!=end;++iter){
@@ -64 +66 @@
 
 std::string Berendsen::name(){
-  return ThermostatTraits<Berendsen>().name;
+  return ThermostatTraits<Berendsen>::name;
 }
 

src/Thermostats/Berendsen.hpp

@@ -36 +36 @@
 struct ThermostatTraits<class Berendsen> : public ThermostatTraits<Thermostat>
 {
-  ThermostatTraits();
   virtual Thermostat *make(class ConfigFileBuffer * const fb);
-  const char* name;
+  virtual std::string getName();
+  static const char* name;
 };
 

src/Thermostats/GaussianThermostat.cpp

@@ -30 +30 @@
 {}
 
-ThermostatTraits<GaussianThermostat>::ThermostatTraits() :
-  name("Gaussian")
-{}
+const char *ThermostatTraits<GaussianThermostat>::name = "Gaussian";
+
+std::string ThermostatTraits<GaussianThermostat>::getName(){
+  return ThermostatTraits<GaussianThermostat>::name;
+}
 
 Thermostat *ThermostatTraits<GaussianThermostat>::make(class ConfigFileBuffer * const fb){
@@ -93 +95 @@
 
 std::string GaussianThermostat::name(){
-  return ThermostatTraits<GaussianThermostat>().name;
+  return ThermostatTraits<GaussianThermostat>::name;
 }
 

src/Thermostats/GaussianThermostat.hpp

@@ -41 +41 @@
 struct ThermostatTraits<GaussianThermostat> : public ThermostatTraits<Thermostat>
 {
-  ThermostatTraits();
   virtual Thermostat *make(class ConfigFileBuffer * const fb);
-  const char* name;
+  virtual std::string getName();
+  static const char* name;
 };
 

src/Thermostats/Langevin.cpp

@@ -32 +32 @@
 }
 
-ThermostatTraits<class Langevin>::ThermostatTraits() :
-  name("Langevin")
-{}
+const char *ThermostatTraits<Langevin>::name = "Langevin";
 
-Thermostat *ThermostatTraits<class Langevin>::make(class ConfigFileBuffer * const fb){
+std::string ThermostatTraits<Langevin>::getName(){
+  return ThermostatTraits<Langevin>::name;
+}
+
+Thermostat *ThermostatTraits<Langevin>::make(class ConfigFileBuffer * const fb){
   double TempFrequency;
   double alpha;
@@ -46 +48 @@
     alpha = 1.;
   }
-  return new class Langevin(TempFrequency,alpha);
+  return new Langevin(TempFrequency,alpha);
 }
 
@@ -85 +87 @@
 
 std::string Langevin::name(){
-  return ThermostatTraits<Langevin>().name;
+  return ThermostatTraits<Langevin>::name;
 }
 

src/Thermostats/Langevin.hpp

@@ -39 +39 @@
 struct ThermostatTraits<class Langevin> : public ThermostatTraits<Thermostat>
 {
-  ThermostatTraits();
   virtual Thermostat *make(class ConfigFileBuffer * const fb);
-  const char* name;
+  virtual std::string getName();
+  static const char* name;
 };
 

src/Thermostats/NoThermostat.cpp

@@ -14 +14 @@
 {}
 
-ThermostatTraits<class NoThermostat>::ThermostatTraits() :
-  name("None")
-{}
+const char *ThermostatTraits<NoThermostat>::name = "None";
 
-Thermostat *ThermostatTraits<class NoThermostat>::make(class ConfigFileBuffer * const fb){
-  return new class NoThermostat();
+std::string ThermostatTraits<NoThermostat>::getName(){
+  return ThermostatTraits<NoThermostat>::name;
+}
+
+Thermostat *ThermostatTraits<NoThermostat>::make(class ConfigFileBuffer * const fb){
+  return new NoThermostat();
 }
 
@@ -35 +37 @@
 
 std::string NoThermostat::name(){
-  return ThermostatTraits<NoThermostat>().name;
+  return ThermostatTraits<NoThermostat>::name;
 }
 

src/Thermostats/NoThermostat.hpp

@@ -28 +28 @@
 struct ThermostatTraits<class NoThermostat>: public ThermostatTraits<Thermostat>
 {
-  ThermostatTraits();
   virtual Thermostat *make(class ConfigFileBuffer * const fb);
-  const char* name;
+  virtual std::string getName();
+  static const char* name;
 };
 

src/Thermostats/NoseHoover.cpp

@@ -27 +27 @@
 {}
 
-ThermostatTraits<class NoseHoover>::ThermostatTraits() :
-  name("NoseHoover")
-{}
+const char *ThermostatTraits<NoseHoover>::name = "NoseHoover";
 
-Thermostat *ThermostatTraits<class NoseHoover>::make(class ConfigFileBuffer * const fb){
+std::string ThermostatTraits<NoseHoover>::getName(){
+  return ThermostatTraits<NoseHoover>::name;
+}
+
+Thermostat *ThermostatTraits<NoseHoover>::make(class ConfigFileBuffer * const fb){
   double HooverMass;
   const int verbose = 0;
   ParseForParameter(verbose,fb,"Thermostat", 0, 2, 1, double_type, &HooverMass, 1, critical); // read Hoovermass
-  return new class NoseHoover(HooverMass);
+  return new NoseHoover(HooverMass);
 }
 
@@ -82 +84 @@
 
 std::string NoseHoover::name(){
-  return ThermostatTraits<NoseHoover>().name;
+  return ThermostatTraits<NoseHoover>::name;
 }
 

src/Thermostats/NoseHoover.hpp

@@ -40 +40 @@
 struct ThermostatTraits<class NoseHoover> : public ThermostatTraits<Thermostat>
 {
-  ThermostatTraits();
   virtual Thermostat *make(class ConfigFileBuffer * const fb);
-  const char* name;
+  virtual std::string getName();
+  static const char* name;
 };
 

src/Thermostats/Thermostat.cpp

@@ -17 +17 @@
 {}
 
-ThermostatTraits<Thermostat>::ThermostatTraits() :
-  name("Base")
-{}
+const char *ThermostatTraits<Thermostat>::name = "Base";
 
-void Thermostat::addToContainer(ThermoStatContainer &_container){
-  container = &_container;
+std::string ThermostatTraits<Thermostat>::getName(){
+  return ThermostatTraits<Thermostat>::name;
+}
+
+void Thermostat::addToContainer(ThermoStatContainer *_container){
+  container = _container;
 }
 

src/Thermostats/Thermostat.hpp

@@ -33 +33 @@
 
   virtual std::string writeParams()=0;
+  void addToContainer(ThermoStatContainer *);
 protected:
-  void addToContainer(ThermoStatContainer &);
   ThermoStatContainer &getContainer();
 private:
@@ -45 +45 @@
 template <>
 struct ThermostatTraits<Thermostat>{
-  ThermostatTraits();
   virtual Thermostat *make(class ConfigFileBuffer * const fb)=0;
-  const char* name;
+  virtual std::string getName();
+  static const char* name;
 };
 

src/Thermostats/Woodcock.cpp

@@ -27 +27 @@
 {}
 
-ThermostatTraits<class Woodcock>::ThermostatTraits() :
-  name("Woodcock")
-{}
+const char *ThermostatTraits<Woodcock>::name = "Woodcock";
 
-Thermostat *ThermostatTraits<class Woodcock>::make(class ConfigFileBuffer * const fb){
+std::string ThermostatTraits<Woodcock>::getName(){
+  return ThermostatTraits<Woodcock>::name;
+}
+
+Thermostat *ThermostatTraits<Woodcock>::make(class ConfigFileBuffer * const fb){
   int ScaleTempStep;
   const int verbose = 0;
   ParseForParameter(verbose,fb,"Thermostat", 0, 2, 1, int_type, &ScaleTempStep, 1, critical); // read scaling frequency
-  return new class Woodcock(ScaleTempStep);
+  return new Woodcock(ScaleTempStep);
 }
 
@@ -69 +71 @@
 
 std::string Woodcock::name(){
-  return ThermostatTraits<Woodcock>().name;
+  return ThermostatTraits<Woodcock>::name;
 }
 

src/Thermostats/Woodcock.hpp

@@ -36 +36 @@
 struct ThermostatTraits<class Woodcock> : public ThermostatTraits<Thermostat>
 {
-  ThermostatTraits();
   virtual Thermostat *make(class ConfigFileBuffer * const fb);
-  const char* name;
+  virtual std::string getName();
+  static const char* name;
 };