Changeset cd032d for src/builder.cpp

Timestamp:

Mar 11, 2010, 2:46:41 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:

68d781

Parents:

a77c96 (diff), ed58ad (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/builder.cpp
molecuilder/src/defs.hpp

File:

• src/builder.cpp (modified) (12 diffs)

src/builder.cpp

@@ -1433 +1433 @@
      }
      if (mol == NULL) {
-       mol = World::get()->createMolecule();
+       mol = World::getInstance().createMolecule();
        mol->ActiveFlag = true;
        if (ConfigFileName != NULL)
@@ -1482 +1482 @@
                 SaveFlag = true;
                 Log() << Verbose(1) << "Adding new atom with element " << argv[argptr] << " at (" << argv[argptr+1] << "," << argv[argptr+2] << "," << argv[argptr+3] << "), ";
-                first = World::get()->createAtom();
+                first = World::getInstance().createAtom();
                 first->type = periode->FindElement(atoi(argv[argptr]));
                 if (first->type != NULL)
@@ -1635 +1635 @@
                 Log() << Verbose(1) << "Filling Box with water molecules." << endl;
                 // construct water molecule
-                molecule *filler = World::get()->createMolecule();
+                molecule *filler = World::getInstance().createMolecule();
                 molecule *Filling = NULL;
                 atom *second = NULL, *third = NULL;
@@ -1642 +1642 @@
 //                first->x.Zero();
 //                filler->AddAtom(first);
-                first = World::get()->createAtom();
+                first = World::getInstance().createAtom();
                 first->type = periode->FindElement(1);
                 first->x.Init(0.441, -0.143, 0.);
                 filler->AddAtom(first);
-                second = World::get()->createAtom();
+                second = World::getInstance().createAtom();
                 second->type = periode->FindElement(1);
                 second->x.Init(-0.464, 1.137, 0.0);
                 filler->AddAtom(second);
-                third = World::get()->createAtom();
+                third = World::getInstance().createAtom();
                 third->type = periode->FindElement(8);
                 third->x.Init(-0.464, 0.177, 0.);
@@ -1665 +1665 @@
                   molecules->insert(Filling);
                 }
-                World::get()->destroyMolecule(filler);
+                World::getInstance().destroyMolecule(filler);
                 argptr+=6;
               }
@@ -2098 +2098 @@
                       x.AddVector(&y); // per factor one cell width further
                       for (int k=count;k--;) { // go through every atom of the original cell
-                        first = World::get()->createAtom(); // create a new body
+                        first = World::getInstance().createAtom(); // create a new body
                         first->x.CopyVector(vectors[k]);  // use coordinate of original atom
                         first->x.AddVector(&x);      // translate the coordinates
@@ -2169 +2169 @@
 void cleanUp(config *configuration){
   UIFactory::purgeInstance();
-  World::destroy();
+  World::purgeInstance();
   delete(configuration);
   Log() << Verbose(0) <<  "Maximum of allocated memory: "
@@ -2178 +2178 @@
   logger::purgeInstance();
   errorLogger::purgeInstance();
-  ActionRegistry::purgeRegistry();
+  ActionRegistry::purgeInstance();
 }
 
@@ -2193 +2193 @@
     setVerbosity(0);
     /* structure of ParseCommandLineOptions will be refactored later */
-    j = ParseCommandLineOptions(argc, argv,  World::get()->getMolecules(), World::get()->getPeriode(), *configuration, ConfigFileName);
+    j = ParseCommandLineOptions(argc, argv,  World::getInstance().getMolecules(), World::getInstance().getPeriode(), *configuration, ConfigFileName);
     switch (j){
         case 255:
@@ -2203 +2203 @@
             break;
     }
-    if(World::get()->numMolecules() == 0){
-        mol = World::get()->createMolecule();
-        World::get()->getMolecules()->insert(mol);
+    if(World::getInstance().numMolecules() == 0){
+        mol = World::getInstance().createMolecule();
+        World::getInstance().getMolecules()->insert(mol);
         if(mol->cell_size[0] == 0.){
             Log() << Verbose(0) << "enter lower tridiagonal form of basis matrix" << endl << endl;
@@ -2228 +2228 @@
       UIFactory::makeUserInterface(UIFactory::Text);
 #endif
-      MainWindow *mainWindow = UIFactory::get()->makeMainWindow(populaters,World::get()->getMolecules(), configuration, World::get()->getPeriode(), ConfigFileName);
+      MainWindow *mainWindow = UIFactory::getInstance().makeMainWindow(populaters,World::getInstance().getMolecules(), configuration, World::getInstance().getPeriode(), ConfigFileName);
       mainWindow->display();
 
@@ -2234 +2234 @@
     }
 
-    if(World::get()->getPeriode()->StorePeriodentafel(configuration->databasepath))
+    if(World::getInstance().getPeriode()->StorePeriodentafel(configuration->databasepath))
         Log() << Verbose(0) << "Saving of elements.db successful." << endl;