Changeset ba5215

Timestamp:

Mar 1, 2011, 10:16:38 AM (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:

34c43a

Parents:

fa60dd

git-author:

Frederik Heber <heber@…> (02/21/11 18:00:37)

git-committer:

Frederik Heber <heber@…> (03/01/11 10:16:38)

Message:

Extended BoundaryPointSet by functions to directly access TesselPoint member.

• new functions: GetTesselPoint(), getPosition(), getNr().
• TesselPoint extended by getTesselPoint(), returning this reference, is only required due to BoundaryPointSet only having member and we need to access the TesselPoint via a iterator concept in upcoming PointCloudAdaptor directly.

Location:

src

Files:

• BoundaryPointSet.cpp (modified) (1 diff)
• BoundaryPointSet.hpp (modified) (2 diffs)
• TesselPoint.cpp (modified) (1 diff)
• TesselPoint.hpp (modified) (1 diff)
• atom_particleinfo.cpp (modified) (1 diff)
• atom_particleinfo.hpp (modified) (1 diff)

src/BoundaryPointSet.cpp

@@ -92 +92 @@
   LinesCount++;
 }
-;
 
-/** output operator for BoundaryPointSet.
- * \param &ost output stream
- * \param &a boundary point
- */
+const std::string& BoundaryPointSet::getName() const
+{
+  ASSERT(node != NULL, "BoundaryPointSet::getName() - internal node is NULL.");
+  return node->getName();
+}
+
+const Vector& BoundaryPointSet::getPosition() const
+{
+  ASSERT(node != NULL, "BoundaryPointSet::getPosition() - internal node is NULL.");
+  return node->getPosition();
+}
+
+const int& BoundaryPointSet::getNr() const
+{
+  ASSERT(node != NULL, "BoundaryPointSet::getPosition() - internal node is NULL.");
+  return node->nr;
+}
+
+TesselPoint *BoundaryPointSet::getTesselPoint()
+{
+  return node;
+}
+
 ostream & operator <<(ostream &ost, const BoundaryPointSet &a)
 {
-  ost << "[" << a.Nr << "|" << a.node->getName() << " at " << a.node->getPosition() << "]";
+  ost << "[" << a.Nr << "|" << a.getName() << " at " << a.getPosition() << "]";
   return ost;
 }
-;
+

src/BoundaryPointSet.hpp

@@ -22 +22 @@
 class BoundaryLineSet;
 class TesselPoint;
+class Vector;
 
 class BoundaryPointSet {
@@ -36 +37 @@
     double value;
     int Nr;
+
+    /** Getter for \a node's getName().
+     *
+     * @return getName() of \a node
+     */
+    const std::string& getName() const;
+
+    /** Getter for \a node's getPosition().
+     *
+     * @return getPosition() of \a node
+     */
+    const Vector& getPosition() const;
+
+    /** Getter for \a node's nr.
+     *
+     * @return nr of \a node
+     */
+    const int& getNr() const;
+
+    /** Getter for embedded TesselPoint.
+     *
+     * @return reference to embedded TesselPoint \a node
+     */
+    TesselPoint *getTesselPoint();
 };
 
+/** output operator for BoundaryPointSet.
+ * \param &ost output stream
+ * \param &a boundary point
+ */
 std::ostream & operator << (std::ostream &ost, const BoundaryPointSet &a);
 

src/TesselPoint.cpp

@@ -43 +43 @@
 };
 
+TesselPoint * TesselPoint::getTesselPoint()
+{
+  return this;
+}
+
 std::ostream & TesselPoint::operator << (std::ostream &ost) const
 {

src/TesselPoint.hpp

@@ -39 +39 @@
   virtual void UpdateSteps();
 
+  /** Getter for this.
+   *
+   *  \note this is only present due to BoundaryPointSet, where TesselPoint is
+   *   only embedded and PointCloud where we have to access this TesselPoint.
+   *
+   * @return reference to embedded TesselPoint \a node
+   */
+  TesselPoint *getTesselPoint();
+
   std::ostream & operator << (std::ostream &ost) const;
 };

src/atom_particleinfo.cpp

@@ -56 +56 @@
 };
 
+const int& ParticleInfo::getNr() const
+{
+  return nr;
+}
+
 ostream & ParticleInfo::operator << (ostream &ost) const
 {

src/atom_particleinfo.hpp

@@ -34 +34 @@
   virtual ~ParticleInfo();
 
+  /** Getter for name.
+   *
+   * @return name of particle
+   */
   const std::string& getName() const;
-  void setName(const std::string&);
+  /** Getter for nr.
+   *
+   * @return number of particle
+   */
+  const int& getNr() const;
+  /** Setter for name.
+   *
+   * @param newname new name of particle
+   */
+  void setName(const std::string &newname);
 
   ostream & operator << (ostream &ost) const;