Changeset 14c57a for src/ThermoStatContainer.cpp

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

File:

• src/ThermoStatContainer.cpp (modified) (2 diffs)

src/ThermoStatContainer.cpp

@@ -21 +21 @@
 #include "Helpers/Verbose.hpp"
 
+#include <Thermostats/Berendsen.hpp>
+#include <Thermostats/GaussianThermostat.hpp>
+#include <Thermostats/Langevin.hpp>
+#include <Thermostats/NoseHoover.hpp>
+#include <Thermostats/NoThermostat.hpp>
+#include <Thermostats/Woodcock.hpp>
+
 /** Constructor for class ThermoStatContainer.
  *
  */
 ThermoStatContainer::ThermoStatContainer() :
-  Thermostat(4),
-  ThermostatImplemented(NULL),
-  ThermostatNames(NULL),
-  TempFrequency(2.5),
-  alpha(0.),
-  HooverMass(0.),
-  TargetTemp(0.00095004455),
-  ScaleTempStep(25)
+  activeThermostat(0),
+  TargetTemp(0.00095004455)
 {
-  ThermostatImplemented = new int[MaxThermostats];
-  ThermostatNames = new char *[MaxThermostats];
-  for (int j=0;j<MaxThermostats;j++)
-    ThermostatNames[j] = new char[12];
+  ThermostatTraits<Thermostat> *BerendsenTrait = new ThermostatTraits<Berendsen>();
+  availThermostats[BerendsenTrait->getName()] = BerendsenTrait;
+  ThermostatTraits<Thermostat> *GaussianTrait = new ThermostatTraits<GaussianThermostat>();
+  availThermostats[GaussianTrait->getName()] = GaussianTrait;
+  ThermostatTraits<Thermostat> *LangevinTrait = new ThermostatTraits<Langevin>();
+  availThermostats[LangevinTrait->getName()] = LangevinTrait;
+  ThermostatTraits<Thermostat> *NoseHooverTrait = new ThermostatTraits<NoseHoover>();
+  availThermostats[NoseHooverTrait->getName()] = NoseHooverTrait;
+  ThermostatTraits<Thermostat> *NoThermostatTrait = new ThermostatTraits<NoThermostat>();
+  availThermostats[NoThermostatTrait->getName()] = NoThermostatTrait;
+  ThermostatTraits<Thermostat> *WoodcockTrait = new ThermostatTraits<Woodcock>();
+  availThermostats[WoodcockTrait->getName()] = WoodcockTrait;
+  for(traitsMap::iterator iter = availThermostats.begin();iter!=availThermostats.end();++iter){
+    cout << iter->first << endl;
+  }
+  ASSERT(availThermostats.size()==6,"Not all implemented thermostats referenced!\nDid you check the names in the traits?");
+  activeThermostat=new Berendsen();
+}
 
-  strcpy(ThermostatNames[0],"None");
-  ThermostatImplemented[0] = 1;
-  strcpy(ThermostatNames[1],"Woodcock");
-  ThermostatImplemented[1] = 1;
-  strcpy(ThermostatNames[2],"Gaussian");
-  ThermostatImplemented[2] = 1;
-  strcpy(ThermostatNames[3],"Langevin");
-  ThermostatImplemented[3] = 1;
-  strcpy(ThermostatNames[4],"Berendsen");
-  ThermostatImplemented[4] = 1;
-  strcpy(ThermostatNames[5],"NoseHoover");
-  ThermostatImplemented[5] = 1;
+ThermostatTraits<Thermostat> *ThermoStatContainer::getTraitByName(const std::string name){
+  if(!availThermostats.count(name))
+    return 0;
+  return availThermostats[name];
+}
+
+Thermostat *ThermoStatContainer::makeByName(const std::string name,class ConfigFileBuffer * const fb){
+  ThermostatTraits<Thermostat>* trait = getTraitByName(name);
+  if(trait){
+    Thermostat *res = trait->make(fb);
+    res->addToContainer(this);
+    return res;
+  }
+  else{
+    return 0;
+  }
+}
+
+void ThermoStatContainer::makeActive(const std::string name,class ConfigFileBuffer * const fb){
+  Thermostat* newThermostat = makeByName(name,fb);
+  if(newThermostat){
+    if(activeThermostat){
+      delete activeThermostat;
+    }
+    activeThermostat = newThermostat;
+  }
+}
+
+void ThermoStatContainer::chooseNone(){
+  if(activeThermostat){
+    delete activeThermostat;
+  }
+  activeThermostat = new NoThermostat();
 }
 
@@ -58 +94 @@
 ThermoStatContainer::~ThermoStatContainer()
 {
-  delete[](ThermostatImplemented);
-  for (int j=0;j<MaxThermostats;j++)
-    delete[](ThermostatNames[j]);
-  delete[](ThermostatNames);
+  if(activeThermostat){
+    delete activeThermostat;
+  }
+  for(traitsMap::iterator iter= availThermostats.begin();iter!=availThermostats.end();++iter){
+    delete (iter->second);
+  }
 }