Changeset 7e3fc94

Timestamp:

Aug 6, 2010, 12:21:14 PM (14 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:

2a76b0

Parents:

2fe971

Message:

Made the element class use strings to store name and symbol

Location:

src

Files:

• element.cpp (modified) (1 diff)
• element.hpp (modified) (2 diffs)
• periodentafel.cpp (modified) (2 diffs)

src/element.cpp

@@ -63 +63 @@
 }
 
-string element::getSymbol() const{
-  return string(symbol);
+string &element::getSymbol(){
+  return symbol;
 }
 
-void element::setSymbol(const std::string &src){
-  strncpy(symbol,src.c_str(),3);
-  symbol[2]=0;
+const string &element::getSymbol() const{
+  return symbol;
 }
 
-std::string element::getName() const{
-  return string(name);
+std::string &element::getName(){
+  return name;
 }
 
-void element::setName(const std::string &src){
-  strncpy(name,src.c_str(),63);
-  name[63]=0;
+const std::string &element::getName() const{
+  return name;
 }
 

src/element.hpp

@@ -46 +46 @@
     // accessor functions
     atomicNumber_t getNumber() const;
-    std::string getSymbol() const;
-    void setSymbol(const std::string&);
-    std::string getName() const;
-    void setName(const std::string&);
+    std::string &getSymbol();
+    const std::string &getSymbol() const;
+    std::string &getName();
+    const std::string &getName() const;
 
     //> print element entries to screen
@@ -56 +56 @@
 
   private:
-    char name[64];  //!< atom name, i.e. "Hydrogren"
-    char symbol[3]; //!< short form of the atom, i.e. "H"
+    std::string name;  //!< atom name, i.e. "Hydrogren"
+    std::string symbol; //!< short form of the atom, i.e. "H"
 };
 

src/periodentafel.cpp

@@ -168 +168 @@
     cin >> tmp->mass;
     DoLog(0) && (Log() << Verbose(0) << "Name [max 64 chars]: " << endl);
-    string tmpstring;
-    cin >> tmpstring;
-    tmp->setName(tmpstring);
+    cin >> tmp->getName();
     DoLog(0) && (Log() << Verbose(0) << "Short form [max 3 chars]: " << endl);
-    cin >> tmpstring;
-    tmp->setSymbol(tmpstring);
+    cin >> tmp->getSymbol();
     AddElement(tmp);
     return tmp;
@@ -300 +297 @@
     while (!(*input).eof()) {
       element *neues = new element;
-      string tmpstring;
-      (*input) >> tmpstring;
-      neues->setName(tmpstring);
-      //(*input) >> ws;
-      (*input) >> tmpstring;
-      neues->setSymbol(tmpstring);
+      (*input) >> neues->getName();;
+      //(*input) >> ws;
+      (*input) >> neues->getSymbol();
       //(*input) >> ws;
       (*input) >> neues->period;