Changeset b1d8092 for src/builder.cpp

Timestamp:

Feb 17, 2010, 11:15:27 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:

326a43b

Parents:

7ba324 (diff), 354859 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'StructureRefactoring' into QT4Refactoring

Conflicts:

molecuilder/src/Makefile.am
molecuilder/src/builder.cpp
molecuilder/src/unittests/Makefile.am

File:

• src/builder.cpp (modified) (7 diffs)

src/builder.cpp

@@ -76 +76 @@
 #include "Actions/MethodAction.hpp"
 #include "Actions/small_actions.hpp"
+#include "World.hpp"
 #include "version.h"
 
@@ -2166 +2167 @@
 /********************************************** Main routine **************************************/
 
+void cleanUp(config *configuration){
+  World::destroy();
+  delete(configuration);
+  Log() << Verbose(0) <<  "Maximum of allocated memory: "
+    << MemoryUsageObserver::getInstance()->getMaximumUsedMemory() << endl;
+  Log() << Verbose(0) <<  "Remaining non-freed memory: "
+    << MemoryUsageObserver::getInstance()->getUsedMemorySize() << endl;
+  MemoryUsageObserver::purgeInstance();
+  logger::purgeInstance();
+  errorLogger::purgeInstance();
+  UIFactory::purgeInstance();
+  ActionRegistry::purgeRegistry();
+}
+
 int main(int argc, char **argv)
 {
-  periodentafel *periode = new periodentafel;
-    MoleculeListClass *molecules = new MoleculeListClass;
     molecule *mol = NULL;
     config *configuration = new config;
@@ -2180 +2193 @@
     setVerbosity(0);
     /* structure of ParseCommandLineOptions will be refactored later */
-    j = ParseCommandLineOptions(argc, argv, molecules, periode, *configuration, ConfigFileName);
+    j = ParseCommandLineOptions(argc, argv,  World::get()->getMolecules(), World::get()->getPeriode(), *configuration, ConfigFileName);
     switch (j){
         case 255:
         case 2:
         case 1:
-            delete (molecules);
-            delete (periode);
-            delete (configuration);
-            Log() << Verbose(0) << "Maximum of allocated memory: " << MemoryUsageObserver::getInstance()->getMaximumUsedMemory() << endl;
-            Log() << Verbose(0) << "Remaining non-freed memory: " << MemoryUsageObserver::getInstance()->getUsedMemorySize() << endl;
-            MemoryUsageObserver::getInstance()->purgeInstance();
-            logger::purgeInstance();
-            errorLogger::purgeInstance();
+            cleanUp(configuration);
             return (j == 1 ? 0 : j);
         default:
             break;
     }
-    if(molecules->ListOfMolecules.size() == 0){
-        mol = new molecule(periode);
+    if(World::get()->numMolecules() == 0){
+        mol = World::get()->createMolecule();
         if(mol->cell_size[0] == 0.){
             Log() << Verbose(0) << "enter lower tridiagonal form of basis matrix" << endl << endl;
@@ -2206 +2212 @@
             }
         }
-
         mol->ActiveFlag = true;
-        molecules->insert(mol);
     }
 
@@ -2224 +2228 @@
       UIFactory::makeUserInterface(UIFactory::Text);
 #endif
-      MainWindow *mainWindow = UIFactory::get()->makeMainWindow(populaters,molecules, configuration, periode, ConfigFileName);
+      MainWindow *mainWindow = UIFactory::get()->makeMainWindow(populaters,World::get()->getMolecules(), configuration, World::get()->getPeriode(), ConfigFileName);
       mainWindow->display();
 
@@ -2230 +2234 @@
     }
 
-    if(periode->StorePeriodentafel(configuration->databasepath))
+    if(World::get()->getPeriode()->StorePeriodentafel(configuration->databasepath))
         Log() << Verbose(0) << "Saving of elements.db successful." << endl;
 
@@ -2236 +2240 @@
         Log() << Verbose(0) << "Saving of elements.db failed." << endl;
 
-    delete (molecules);
-    delete(periode);
-  delete(configuration);
-
-
-
-  Log() << Verbose(0) <<  "Maximum of allocated memory: "
-    << MemoryUsageObserver::getInstance()->getMaximumUsedMemory() << endl;
-  Log() << Verbose(0) <<  "Remaining non-freed memory: "
-    << MemoryUsageObserver::getInstance()->getUsedMemorySize() << endl;
-  MemoryUsageObserver::purgeInstance();
-  logger::purgeInstance();
-  errorLogger::purgeInstance();
-  UIFactory::purgeInstance();
-  ActionRegistry::purgeRegistry();
+  cleanUp(configuration);
   return (0);
 }