Changeset 4ae823 for src/Element

Timestamp:

Oct 17, 2011, 4:18:55 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:

3613a2

Parents:

9d4ff35

git-author:

Frederik Heber <heber@…> (09/19/11 14:43:55)

git-committer:

Frederik Heber <heber@…> (10/17/11 16:18:55)

Message:

periodentafel may or may not Load internal databases in its cstor.

• loading extracted into private ScanPeriodentafel() function.

Location:

src/Element

Files:

• periodentafel.cpp (modified) (2 diffs)
• periodentafel.hpp (modified) (2 diffs)
• unittests/PeriodentafelUnitTest.cpp (modified) (2 diffs)

src/Element/periodentafel.cpp

@@ -38 +38 @@
  * Initialises start and end of list and resets periodentafel::checkliste to false.
  */
-periodentafel::periodentafel()
-{
-  {
-    stringstream input(elementsDB,ios_base::in);
-#ifndef NDEBUG
-    bool status =
-#endif
-        LoadElementsDatabase(input);
-    ASSERT(status,  "General element initialization failed");
-  }
-  {
-    stringstream input(ElectronegativitiesDB,ios_base::in);
-#ifndef NDEBUG
-    bool status =
-#endif
-        LoadElectronegativityDatabase(input);
-    ASSERT(status, "Electronegativities entry of element initialization failed");
-  }
-  {
-    stringstream input(valenceDB,ios_base::in);
-#ifndef NDEBUG
-    bool status =
-#endif
-        LoadValenceDatabase(input);
-    ASSERT(status, "Valence entry of element initialization failed");
-  }
-  {
-    stringstream input(orbitalsDB,ios_base::in);
-#ifndef NDEBUG
-    bool status =
-#endif
-        LoadOrbitalsDatabase(input);
-    ASSERT(status, "Orbitals entry of element initialization failed");
-  }
-  {
-    stringstream input(HbondangleDB,ios_base::in);
-#ifndef NDEBUG
-    bool status =
-#endif
-        LoadHBondAngleDatabase(input);
-    ASSERT(status, "HBond angle entry of element initialization failed");
-  }
-  {
-    stringstream input(HbonddistanceDB,ios_base::in);
-#ifndef NDEBUG
-    bool status =
-#endif
-        LoadHBondLengthsDatabase(input);
-    ASSERT(status, "HBond distance entry of element initialization failed");
-  }
-  {
-    stringstream input(ColorDB,ios_base::in);
-#ifndef NDEBUG
-    bool status =
-#endif
-        LoadColorDatabase(input);
-    ASSERT(status, "color entry of element initialization failed");
+periodentafel::periodentafel(const bool DoLoad)
+{
+  if (DoLoad) {
+    ScanPeriodentafel();
   }
 };
@@ -249 +196 @@
 };
 
+/** Scan periodentafel contents from internal databases.
+ *
+ */
+void periodentafel::ScanPeriodentafel()
+{
+  {
+    stringstream input(elementsDB,ios_base::in);
+#ifndef NDEBUG
+    bool status =
+#endif
+        LoadElementsDatabase(input);
+    ASSERT(status,  "General element initialization failed");
+  }
+  {
+    stringstream input(ElectronegativitiesDB,ios_base::in);
+#ifndef NDEBUG
+    bool status =
+#endif
+        LoadElectronegativityDatabase(input);
+    ASSERT(status, "Electronegativities entry of element initialization failed");
+  }
+  {
+    stringstream input(valenceDB,ios_base::in);
+#ifndef NDEBUG
+    bool status =
+#endif
+        LoadValenceDatabase(input);
+    ASSERT(status, "Valence entry of element initialization failed");
+  }
+  {
+    stringstream input(orbitalsDB,ios_base::in);
+#ifndef NDEBUG
+    bool status =
+#endif
+        LoadOrbitalsDatabase(input);
+    ASSERT(status, "Orbitals entry of element initialization failed");
+  }
+  {
+    stringstream input(HbondangleDB,ios_base::in);
+#ifndef NDEBUG
+    bool status =
+#endif
+        LoadHBondAngleDatabase(input);
+    ASSERT(status, "HBond angle entry of element initialization failed");
+  }
+  {
+    stringstream input(HbonddistanceDB,ios_base::in);
+#ifndef NDEBUG
+    bool status =
+#endif
+        LoadHBondLengthsDatabase(input);
+    ASSERT(status, "HBond distance entry of element initialization failed");
+  }
+  {
+    stringstream input(ColorDB,ios_base::in);
+#ifndef NDEBUG
+    bool status =
+#endif
+        LoadColorDatabase(input);
+    ASSERT(status, "color entry of element initialization failed");
+  }
+}
+
 /** Loads element list from file.
  * \param *path to to standard file names

src/Element/periodentafel.hpp

@@ -40 +40 @@
   /******* Functions *********/
 public:
-  periodentafel();
+  periodentafel(const bool DoLoad = false);
   ~periodentafel();
 
@@ -77 +77 @@
   }
 
+  void ScanPeriodentafel();
   bool LoadColorDatabase(std::istream &input);
   bool LoadElementsDatabase(std::istream &input);

src/Element/unittests/PeriodentafelUnitTest.cpp

@@ -52 +52 @@
 {
   // make sure world is present
-  tafel = new periodentafel();
+  tafel = new periodentafel(true);
   CPPUNIT_ASSERT(tafel != NULL && "could not obtain periodentafel");
 };
@@ -111 +111 @@
 void periodentafelTest::ComparisonTest()
 {
-  periodentafel *newtafel = new periodentafel();
+  periodentafel *newtafel = new periodentafel(true);
 
   CPPUNIT_ASSERT (*newtafel == *tafel );