Changeset 1bfc8e

Timestamp:

Mar 1, 2011, 10:16:38 AM (14 years ago)

Author:

Frederik Heber <heber@…>

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:

b23e26

Parents:

9b8387

git-author:

Frederik Heber <heber@…> (02/18/11 10:41:00)

git-committer:

Frederik Heber <heber@…> (03/01/11 10:16:38)

Message:

Removed ThermostatContainer instance from config, instance from World is used.

• config functions obtain instance Thermostats from World.

Location:

src

Files:

• Parser/PcpParser.cpp (modified) (1 diff)
• config.cpp (modified) (5 diffs)
• config.hpp (modified) (2 diffs)
• molecule_dynamics.cpp (modified) (1 diff)

src/Parser/PcpParser.cpp

@@ -382 +382 @@
 
   const RealSpaceMatrix &domain = World::getInstance().getDomain().getM();
-  class ThermoStatContainer *Thermostats = World::getInstance().getThermostats();
+  ThermoStatContainer *Thermostats = World::getInstance().getThermostats();
   if (!file->fail()) {
     // calculate number of Psis

src/config.cpp

@@ -51 +51 @@
 config::config() :
   BG(NULL),
-  Thermostats(0),
   PsiType(0),
   MaxPsiDouble(0),
@@ -114 +113 @@
   databasepath = new char[MAXSTRINGSIZE];
   configname = new char[MAXSTRINGSIZE];
-  Thermostats = new ThermoStatContainer();
   strcpy(mainname,"pcp");
   strcpy(defaultpath,"not specified");
@@ -130 +128 @@
   delete[](databasepath);
   delete[](configname);
-  if (Thermostats != NULL)
-    delete(Thermostats);
 
   if (BG != NULL)
@@ -615 +611 @@
   bool result = true;
   const RealSpaceMatrix &domain = World::getInstance().getDomain().getM();
+  ThermoStatContainer *Thermostats = World::getInstance().getThermostats();
   ofstream * const output = new ofstream(filename, ios::out);
   if (output != NULL) {
@@ -1630 +1627 @@
   char * const thermo = new char[12];
   const int verbose = 0;
+  ThermoStatContainer *Thermostats = World::getInstance().getThermostats();
 
   // read desired Thermostat from file along with needed additional parameters

src/config.hpp

@@ -27 +27 @@
 class MoleculeListClass;
 class periodentafel;
-class ThermoStatContainer;
 
 /********************************************** declarations *******************************/
@@ -37 +36 @@
   public:
     class BondGraph *BG;
-    class ThermoStatContainer *Thermostats;
 
     int PsiType;

src/molecule_dynamics.cpp

@@ -631 +631 @@
   ActualTemp = atoms.totalTemperatureAtStep(MDSteps+1);
   Berendsen berendsen = Berendsen();
-  berendsen.addToContainer(configuration.Thermostats);
+  berendsen.addToContainer(World::getInstance().getThermostats());
   double ekin = berendsen.scaleAtoms(MDSteps,ActualTemp,atoms);
   DoLog(1) && (Log() << Verbose(1) << "Kinetic energy is " << ekin << "." << endl);