Changeset b5c53d for src/unittests

Timestamp:

Aug 9, 2010, 6:33:29 PM (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:

353e82

Parents:

458447 (diff), e588312 (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 stable

Conflicts:

src/Actions/AtomAction/AddAction.cpp
src/Actions/AtomAction/ChangeElementAction.cpp
src/Parser/XyzParser.cpp
src/analysis_correlation.cpp
src/atom.cpp
src/config.cpp
src/molecule.cpp

• AtomInfo::element were privatized in stable and element::symbol, ::name in StructureRefactoring (overlapped in various lines).

Location:

src/unittests

Files:

• AnalysisCorrelationToPointUnitTest.cpp (modified) (1 diff)
• AnalysisCorrelationToPointUnitTest.hpp (modified) (1 diff)
• AnalysisCorrelationToSurfaceUnitTest.hpp (modified) (1 diff)
• AnalysisPairCorrelationUnitTest.cpp (modified) (1 diff)
• AnalysisPairCorrelationUnitTest.hpp (modified) (1 diff)
• periodentafelTest.cpp (modified) (2 diffs)
• periodentafelTest.hpp (modified) (1 diff)

src/unittests/AnalysisCorrelationToPointUnitTest.cpp

@@ -46 +46 @@
 
   // construct element list
-  std::vector<element *> elements;
+  std::vector<const element *> elements;
   hydrogen = World::getInstance().getPeriode()->FindElement(1);
   CPPUNIT_ASSERT(hydrogen != NULL && "hydrogen element not found");

src/unittests/AnalysisCorrelationToPointUnitTest.hpp

@@ -37 +37 @@
       std::vector<molecule *> allMolecules;
       molecule *TestMolecule;
-      element *hydrogen;
+      const element *hydrogen;
 
       CorrelationToPointMap *pointmap;

src/unittests/AnalysisCorrelationToSurfaceUnitTest.hpp

@@ -45 +45 @@
       std::vector<molecule *> allMolecules;
       molecule *TestSurfaceMolecule;
-      element *hydrogen;
-      element *carbon;
-      std::vector<element *> elements;
+      const element *hydrogen;
+      const element *carbon;
+      std::vector<const element *> elements;
 
       CorrelationToSurfaceMap *surfacemap;

src/unittests/AnalysisPairCorrelationUnitTest.cpp

@@ -49 +49 @@
 
   // construct element list
-  std::vector<element *> elements;
+  std::vector<const element *> elements;
   hydrogen = World::getInstance().getPeriode()->FindElement(1);
   CPPUNIT_ASSERT(hydrogen != NULL && "hydrogen element not found");

src/unittests/AnalysisPairCorrelationUnitTest.hpp

@@ -37 +37 @@
       std::vector<molecule *> allMolecules;
       molecule *TestMolecule;
-      element *hydrogen;
+      const element *hydrogen;
 
       PairCorrelationMap *correlationmap;

src/unittests/periodentafelTest.cpp

@@ -11 +11 @@
 #include <cppunit/extensions/TestFactoryRegistry.h>
 #include <cppunit/ui/text/TestRunner.h>
+
+#include <sstream>
+#include <iostream>
 
 #include "Helpers/Assert.hpp"
@@ -67 +70 @@
 {
   // reload all databases
-  CPPUNIT_ASSERT(tafel->LoadElementsDatabase(new stringstream(elementsDB,ios_base::in)) && "General element initialization failed");
+  stringstream elementsDBstream(elementsDB,ios_base::in);
+  CPPUNIT_ASSERT(tafel->LoadElementsDatabase(elementsDBstream) && "General element initialization failed");
   CPPUNIT_ASSERT(tafel->LoadValenceDatabase(new stringstream(valenceDB,ios_base::in)) && "Valence entry of element initialization failed");
   CPPUNIT_ASSERT(tafel->LoadOrbitalsDatabase(new stringstream(orbitalsDB,ios_base::in)) && "Orbitals entry of element initialization failed");

src/unittests/periodentafelTest.hpp

@@ -31 +31 @@
 private:
 
-      element *hydrogen;
-      element *carbon;
+      const element *hydrogen;
+      const element *carbon;
       periodentafel *tafel;