Changeset ed26ae for src/Element

Timestamp:

Apr 4, 2012, 11:30:11 AM (13 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:

613da6

Parents:

47ed3d

git-author:

Frederik Heber <heber@…> (03/26/12 08:06:19)

git-committer:

Frederik Heber <heber@…> (04/04/12 11:30:11)

Message:

Renamed calls to element::getNumber() -> ::getAtomicNumber().

• dropped element::getNumber() as getAtomicNumber has same functionality.

Location:

src/Element

Files:

• element.cpp (modified) (3 diffs)
• element.hpp (modified) (3 diffs)
• periodentafel.cpp (modified) (3 diffs)
• unittests/ElementUnitTest.cpp (modified) (2 diffs)
• unittests/PeriodentafelUnitTest.cpp (modified) (1 diff)

src/Element/element.cpp

@@ -104 +104 @@
 }
 
-atomicNumber_t element::getNumber() const{
-  return Z;
-}
-
 double element::getMass() const
 {
@@ -133 +129 @@
 }
 
-int element::getAtomicNumber() const
+atomicNumber_t element::getAtomicNumber() const
 {
   return Z;
@@ -207 +203 @@
 
 std::ostream &operator<<(std::ostream &ost,const element &elem){
-  ost << elem.getName() << "(" << elem.getNumber() << ")";
+  ost << elem.getName() << "(" << elem.getAtomicNumber() << ")";
   return ost;
 }

src/Element/element.hpp

@@ -41 +41 @@
 
     // accessor functions
-    atomicNumber_t getNumber() const;
     double getMass() const;
     const unsigned char *getColor() const;
@@ -47 +46 @@
     double getElectronegativity() const;
     double getVanDerWaalsRadius() const;
-    int getAtomicNumber() const;
+    atomicNumber_t getAtomicNumber() const;
     double getValence() const;
     int getNoValenceOrbitals() const;
@@ -92 +91 @@
     double Electronegativity; //!< electronegativity in Pauling units
     double VanDerWaalsRadius;  //!< can-der-Waals radius
-    int Z;          //!< atomic number
+    atomicNumber_t Z;          //!< atomic number
     std::string period;    //!< period: n quantum number
     std::string group;    //!< group: l quantum number

src/Element/periodentafel.cpp

@@ -60 +60 @@
 periodentafel::iterator periodentafel::AddElement(element * pointer)
 {
-  atomicNumber_t Z = pointer->getNumber();
+  atomicNumber_t Z = pointer->getAtomicNumber();
   ASSERT(!elements.count(Z), "Element is already present.");
-  if (pointer->getNumber() < 1 && pointer->getNumber() >= MAX_ELEMENTS)
+  if (pointer->getAtomicNumber() < 1 && pointer->getAtomicNumber() >= MAX_ELEMENTS)
     ELOG(0, "Invalid Z number!");
   pair<iterator,bool> res = elements.insert(pair<atomicNumber_t,element*>(Z,pointer));
@@ -73 +73 @@
 size_t periodentafel::RemoveElement(const element * pointer)
 {
-  return RemoveElement(pointer->getNumber());
+  return RemoveElement(pointer->getAtomicNumber());
 };
 
@@ -406 +406 @@
       input >> ws;
       //neues->Output((ofstream *)&cout);
-      if ((neues->getNumber() > 0) && (neues->getNumber() < MAX_ELEMENTS)) {
+      if ((neues->getAtomicNumber() > 0) && (neues->getAtomicNumber() < MAX_ELEMENTS)) {
         parsedElements[neues->Z] = neues;
 //        parsedelements << " " << *neues);

src/Element/unittests/ElementUnitTest.cpp

@@ -82 +82 @@
 void ElementTest::GetterTest()
 {
-  CPPUNIT_ASSERT_EQUAL( (atomId_t)0, testelement->getNumber() );
+  CPPUNIT_ASSERT_EQUAL( (atomId_t)0, testelement->getAtomicNumber() );
   CPPUNIT_ASSERT_EQUAL( 0., testelement->getMass() );
   const unsigned char * color = testelement->getColor();
@@ -90 +90 @@
   CPPUNIT_ASSERT_EQUAL( 0., testelement->getElectronegativity() );
   CPPUNIT_ASSERT_EQUAL( 0., testelement->getVanDerWaalsRadius() );
-  CPPUNIT_ASSERT_EQUAL( 0, testelement->getAtomicNumber() );
   CPPUNIT_ASSERT_EQUAL( 0., testelement->getValence() );
   CPPUNIT_ASSERT_EQUAL( 0, testelement->getNoValenceOrbitals() );

src/Element/unittests/PeriodentafelUnitTest.cpp

@@ -103 +103 @@
   atomicNumber_t Z = 1;
   for(periodentafel::const_iterator ElementRunner = tafel->begin(); ElementRunner != tafel->end(); ++ElementRunner)
-    CPPUNIT_ASSERT( (ElementRunner->second->getNumber() == Z++) && "element is missing in sequence");
+    CPPUNIT_ASSERT( (ElementRunner->second->getAtomicNumber() == Z++) && "element is missing in sequence");
 };