Changeset 8de375 for src/atom_particleinfo.cpp

Timestamp:

May 19, 2010, 6:46:52 PM (15 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:

0fb9f6

Parents:

eff648 (diff), bab12a (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.

git-author:

Frederik Heber <heber@…> (05/19/10 18:45:23)

git-committer:

Frederik Heber <heber@…> (05/19/10 18:46:52)

Message:

Merge branch 'StructureRefactoring' into CommandLineActionMapping

Conflicts:

molecuilder/src/atom_particleinfo.cpp
molecuilder/src/builder.cpp

The following conflicts were solved:

• in atom_particleinfo constructor the bugfix could not be merged automatically
• in builder.cpp at the end of main() cleanup and memory:getstate() were still present.

File:

• src/atom_particleinfo.cpp (modified) (3 diffs)

src/atom_particleinfo.cpp

@@ -11 +11 @@
 /** Constructor of ParticleInfo.
  */
-ParticleInfo::ParticleInfo() : nr(-1), Name(NULL) {};
+ParticleInfo::ParticleInfo() : nr(-1), name("Unknown") {
+};
 
 ParticleInfo::ParticleInfo(ParticleInfo *pointer) :
     nr(pointer->nr),
-    Name(pointer->Name)
-    {
-      if (Name == NULL)
-        Name = " ";
-    }
+    name(pointer->name)
+    {}
 
 
@@ -25 +23 @@
  */
 ParticleInfo::~ParticleInfo()
-{
-  Free(&Name);
-};
+{};
+
+const string& ParticleInfo::getName() const{
+  return name;
+}
+
+void ParticleInfo::setName(const string& _name){
+  name = _name;
+}
 
 ostream & operator << (ostream &ost, const ParticleInfo &a)
 {
-  if (a.Name == NULL)
-    ost << "[NULL]";
-  else
-    ost << "[" << a.Name << "|" << &a << "]";
+  ost << "[" << a.getName() << "|" << &a << "]";
   return ost;
 };
@@ -40 +41 @@
 ostream & ParticleInfo::operator << (ostream &ost) const
 {
-  if (Name == NULL)
-    ost << "[NULL]";
-  else
-    ost << "[" << Name << "|" << this << "]";
+  ost << "[" << name << "|" << this << "]";
   return ost;
 };